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Oct 28

NatureLM: Deciphering the Language of Nature for Scientific Discovery

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, and RNA. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (briefly, NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) achieving state-of-the-art performance in tasks like SMILES-to-IUPAC translation and retrosynthesis on USPTO-50k. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.

Foundation Models for Scientific Discovery: From Paradigm Enhancement to Paradigm Transition

Foundation models (FMs), such as GPT-4 and AlphaFold, are reshaping the landscape of scientific research. Beyond accelerating tasks such as hypothesis generation, experimental design, and result interpretation, they prompt a more fundamental question: Are FMs merely enhancing existing scientific methodologies, or are they redefining the way science is conducted? In this paper, we argue that FMs are catalyzing a transition toward a new scientific paradigm. We introduce a three-stage framework to describe this evolution: (1) Meta-Scientific Integration, where FMs enhance workflows within traditional paradigms; (2) Hybrid Human-AI Co-Creation, where FMs become active collaborators in problem formulation, reasoning, and discovery; and (3) Autonomous Scientific Discovery, where FMs operate as independent agents capable of generating new scientific knowledge with minimal human intervention. Through this lens, we review current applications and emerging capabilities of FMs across existing scientific paradigms. We further identify risks and future directions for FM-enabled scientific discovery. This position paper aims to support the scientific community in understanding the transformative role of FMs and to foster reflection on the future of scientific discovery. Our project is available at https://github.com/usail-hkust/Awesome-Foundation-Models-for-Scientific-Discovery.

usail-hkust usail-hkust
·
Oct 16 4

FlowState: Sampling Rate Invariant Time Series Forecasting

Foundation models (FMs) have transformed natural language processing, but their success has not yet translated to time series forecasting. Existing time series foundation models (TSFMs), often based on transformer variants, struggle with generalization across varying context and target lengths, lack adaptability to different sampling rates, and are computationally inefficient. We introduce FlowState, a novel TSFM architecture that addresses these challenges through two key innovations: a state space model (SSM) based encoder and a functional basis decoder. This design enables continuous-time modeling and dynamic time-scale adjustment, allowing FlowState to inherently generalize across all possible temporal resolutions, and dynamically adjust the forecasting horizons. In contrast to other state-of-the-art TSFMs, which require training data across all possible sampling rates to memorize patterns at each scale, FlowState inherently adapts its internal dynamics to the input scale, enabling smaller models, reduced data requirements, and improved efficiency. We further propose an efficient pretraining strategy that improves robustness and accelerates training. Despite being the smallest model, FlowState outperforms all other models and is state-of-the-art for the GIFT-ZS and the Chronos-ZS benchmarks. Ablation studies confirm the effectiveness of its components, and we demonstrate its unique ability to adapt online to varying input sampling rates.

  • 4 authors
·
Aug 7

TEDDY: A Family Of Foundation Models For Understanding Single Cell Biology

Understanding the biological mechanism of disease is critical for medicine, and in particular drug discovery. AI-powered analysis of genome-scale biological data hold great potential in this regard. The increasing availability of single-cell RNA sequencing data has enabled the development of large foundation models for disease biology. However, existing foundation models either do not improve or only modestly improve over task-specific models in downstream applications. Here, we explored two avenues for improving the state-of-the-art. First, we scaled the pre-training dataset to 116 million cells, which is larger than those used by previous models. Second, we leveraged the availability of large-scale biological annotations as a form of supervision during pre-training. We trained the TEDDY family of models comprising six transformer-based state-of-the-art single-cell foundation models with 70 million, 160 million, and 400 million parameters. We vetted our models on two downstream evaluation tasks -- identifying the underlying disease state of held-out donors not seen during training and distinguishing healthy cells from diseased ones for disease conditions and donors not seen during training. Scaling experiments showed that performance improved predictably with both data volume and parameter count. Our models showed substantial improvement over existing work on the first task and more muted improvements on the second.

  • 16 authors
·
Mar 5

Towards a Physics Foundation Model

Foundation models have revolutionized natural language processing through a ``train once, deploy anywhere'' paradigm, where a single pre-trained model adapts to countless downstream tasks without retraining. Access to a Physics Foundation Model (PFM) would be transformative -- democratizing access to high-fidelity simulations, accelerating scientific discovery, and eliminating the need for specialized solver development. Yet current physics-aware machine learning approaches remain fundamentally limited to single, narrow domains and require retraining for each new system. We present the General Physics Transformer (GPhyT), trained on 1.8 TB of diverse simulation data, that demonstrates foundation model capabilities are achievable for physics. Our key insight is that transformers can learn to infer governing dynamics from context, enabling a single model to simulate fluid-solid interactions, shock waves, thermal convection, and multi-phase dynamics without being told the underlying equations. GPhyT achieves three critical breakthroughs: (1) superior performance across multiple physics domains, outperforming specialized architectures by up to 29x, (2) zero-shot generalization to entirely unseen physical systems through in-context learning, and (3) stable long-term predictions through 50-timestep rollouts. By establishing that a single model can learn generalizable physical principles from data alone, this work opens the path toward a universal PFM that could transform computational science and engineering.

  • 3 authors
·
Sep 17 2

Foundation Models in Robotics: Applications, Challenges, and the Future

We survey applications of pretrained foundation models in robotics. Traditional deep learning models in robotics are trained on small datasets tailored for specific tasks, which limits their adaptability across diverse applications. In contrast, foundation models pretrained on internet-scale data appear to have superior generalization capabilities, and in some instances display an emergent ability to find zero-shot solutions to problems that are not present in the training data. Foundation models may hold the potential to enhance various components of the robot autonomy stack, from perception to decision-making and control. For example, large language models can generate code or provide common sense reasoning, while vision-language models enable open-vocabulary visual recognition. However, significant open research challenges remain, particularly around the scarcity of robot-relevant training data, safety guarantees and uncertainty quantification, and real-time execution. In this survey, we study recent papers that have used or built foundation models to solve robotics problems. We explore how foundation models contribute to improving robot capabilities in the domains of perception, decision-making, and control. We discuss the challenges hindering the adoption of foundation models in robot autonomy and provide opportunities and potential pathways for future advancements. The GitHub project corresponding to this paper (Preliminary release. We are committed to further enhancing and updating this work to ensure its quality and relevance) can be found here: https://github.com/robotics-survey/Awesome-Robotics-Foundation-Models

  • 15 authors
·
Dec 12, 2023

Finetuning a Weather Foundation Model with Lightweight Decoders for Unseen Physical Processes

Recent advances in AI weather forecasting have led to the emergence of so-called "foundation models", typically defined by expensive pretraining and minimal fine-tuning for downstream tasks. However, in the natural sciences, a desirable foundation model should also encode meaningful statistical relationships between the underlying physical variables. This study evaluates the performance of the state-of-the-art Aurora foundation model in predicting hydrological variables, which were not considered during pretraining. We introduce a lightweight approach using shallow decoders trained on the latent representations of the pretrained model to predict these new variables. As a baseline, we compare this to fine-tuning the full model, which allows further optimization of the latent space while incorporating new variables into both inputs and outputs. The decoder-based approach requires 50% less training time and 35% less memory, while achieving strong accuracy across various hydrological variables and preserving desirable properties of the foundation model, such as autoregressive stability. Notably, decoder accuracy depends on the physical correlation between the new variables and those used during pretraining, indicating that Aurora's latent space captures meaningful physical relationships. In this sense, we argue that an important quality metric for foundation models in Earth sciences is their ability to be extended to new variables without a full fine-tuning. This provides a new perspective for making foundation models more accessible to communities with limited computational resources, while supporting broader adoption in Earth sciences.

  • 6 authors
·
Jun 23

Mamba-360: Survey of State Space Models as Transformer Alternative for Long Sequence Modelling: Methods, Applications, and Challenges

Sequence modeling is a crucial area across various domains, including Natural Language Processing (NLP), speech recognition, time series forecasting, music generation, and bioinformatics. Recurrent Neural Networks (RNNs) and Long Short Term Memory Networks (LSTMs) have historically dominated sequence modeling tasks like Machine Translation, Named Entity Recognition (NER), etc. However, the advancement of transformers has led to a shift in this paradigm, given their superior performance. Yet, transformers suffer from O(N^2) attention complexity and challenges in handling inductive bias. Several variations have been proposed to address these issues which use spectral networks or convolutions and have performed well on a range of tasks. However, they still have difficulty in dealing with long sequences. State Space Models(SSMs) have emerged as promising alternatives for sequence modeling paradigms in this context, especially with the advent of S4 and its variants, such as S4nd, Hippo, Hyena, Diagnol State Spaces (DSS), Gated State Spaces (GSS), Linear Recurrent Unit (LRU), Liquid-S4, Mamba, etc. In this survey, we categorize the foundational SSMs based on three paradigms namely, Gating architectures, Structural architectures, and Recurrent architectures. This survey also highlights diverse applications of SSMs across domains such as vision, video, audio, speech, language (especially long sequence modeling), medical (including genomics), chemical (like drug design), recommendation systems, and time series analysis, including tabular data. Moreover, we consolidate the performance of SSMs on benchmark datasets like Long Range Arena (LRA), WikiText, Glue, Pile, ImageNet, Kinetics-400, sstv2, as well as video datasets such as Breakfast, COIN, LVU, and various time series datasets. The project page for Mamba-360 work is available on this webpage.https://github.com/badripatro/mamba360.

  • 2 authors
·
Apr 24, 2024 1

Foundation Models for Natural Language Processing -- Pre-trained Language Models Integrating Media

This open access book provides a comprehensive overview of the state of the art in research and applications of Foundation Models and is intended for readers familiar with basic Natural Language Processing (NLP) concepts. Over the recent years, a revolutionary new paradigm has been developed for training models for NLP. These models are first pre-trained on large collections of text documents to acquire general syntactic knowledge and semantic information. Then, they are fine-tuned for specific tasks, which they can often solve with superhuman accuracy. When the models are large enough, they can be instructed by prompts to solve new tasks without any fine-tuning. Moreover, they can be applied to a wide range of different media and problem domains, ranging from image and video processing to robot control learning. Because they provide a blueprint for solving many tasks in artificial intelligence, they have been called Foundation Models. After a brief introduction to basic NLP models the main pre-trained language models BERT, GPT and sequence-to-sequence transformer are described, as well as the concepts of self-attention and context-sensitive embedding. Then, different approaches to improving these models are discussed, such as expanding the pre-training criteria, increasing the length of input texts, or including extra knowledge. An overview of the best-performing models for about twenty application areas is then presented, e.g., question answering, translation, story generation, dialog systems, generating images from text, etc. For each application area, the strengths and weaknesses of current models are discussed, and an outlook on further developments is given. In addition, links are provided to freely available program code. A concluding chapter summarizes the economic opportunities, mitigation of risks, and potential developments of AI.

  • 2 authors
·
Feb 16, 2023

Understanding the differences in Foundation Models: Attention, State Space Models, and Recurrent Neural Networks

Softmax attention is the principle backbone of foundation models for various artificial intelligence applications, yet its quadratic complexity in sequence length can limit its inference throughput in long-context settings. To address this challenge, alternative architectures such as linear attention, State Space Models (SSMs), and Recurrent Neural Networks (RNNs) have been considered as more efficient alternatives. While connections between these approaches exist, such models are commonly developed in isolation and there is a lack of theoretical understanding of the shared principles underpinning these architectures and their subtle differences, greatly influencing performance and scalability. In this paper, we introduce the Dynamical Systems Framework (DSF), which allows a principled investigation of all these architectures in a common representation. Our framework facilitates rigorous comparisons, providing new insights on the distinctive characteristics of each model class. For instance, we compare linear attention and selective SSMs, detailing their differences and conditions under which both are equivalent. We also provide principled comparisons between softmax attention and other model classes, discussing the theoretical conditions under which softmax attention can be approximated. Additionally, we substantiate these new insights with empirical validations and mathematical arguments. This shows the DSF's potential to guide the systematic development of future more efficient and scalable foundation models.

  • 5 authors
·
May 24, 2024 2

On the Opportunities and Risks of Foundation Models

AI is undergoing a paradigm shift with the rise of models (e.g., BERT, DALL-E, GPT-3) that are trained on broad data at scale and are adaptable to a wide range of downstream tasks. We call these models foundation models to underscore their critically central yet incomplete character. This report provides a thorough account of the opportunities and risks of foundation models, ranging from their capabilities (e.g., language, vision, robotics, reasoning, human interaction) and technical principles(e.g., model architectures, training procedures, data, systems, security, evaluation, theory) to their applications (e.g., law, healthcare, education) and societal impact (e.g., inequity, misuse, economic and environmental impact, legal and ethical considerations). Though foundation models are based on standard deep learning and transfer learning, their scale results in new emergent capabilities,and their effectiveness across so many tasks incentivizes homogenization. Homogenization provides powerful leverage but demands caution, as the defects of the foundation model are inherited by all the adapted models downstream. Despite the impending widespread deployment of foundation models, we currently lack a clear understanding of how they work, when they fail, and what they are even capable of due to their emergent properties. To tackle these questions, we believe much of the critical research on foundation models will require deep interdisciplinary collaboration commensurate with their fundamentally sociotechnical nature.

  • 114 authors
·
Aug 16, 2021

Integrating Reinforcement Learning with Foundation Models for Autonomous Robotics: Methods and Perspectives

Foundation models (FMs), large deep learning models pre-trained on vast, unlabeled datasets, exhibit powerful capabilities in understanding complex patterns and generating sophisticated outputs. However, they often struggle to adapt to specific tasks. Reinforcement learning (RL), which allows agents to learn through interaction and feedback, offers a compelling solution. Integrating RL with FMs enables these models to achieve desired outcomes and excel at particular tasks. Additionally, RL can be enhanced by leveraging the reasoning and generalization capabilities of FMs. This synergy is revolutionizing various fields, including robotics. FMs, rich in knowledge and generalization, provide robots with valuable information, while RL facilitates learning and adaptation through real-world interactions. This survey paper comprehensively explores this exciting intersection, examining how these paradigms can be integrated to advance robotic intelligence. We analyze the use of foundation models as action planners, the development of robotics-specific foundation models, and the mutual benefits of combining FMs with RL. Furthermore, we present a taxonomy of integration approaches, including large language models, vision-language models, diffusion models, and transformer-based RL models. We also explore how RL can utilize world representations learned from FMs to enhance robotic task execution. Our survey aims to synthesize current research and highlight key challenges in robotic reasoning and control, particularly in the context of integrating FMs and RL--two rapidly evolving technologies. By doing so, we seek to spark future research and emphasize critical areas that require further investigation to enhance robotics. We provide an updated collection of papers based on our taxonomy, accessible on our open-source project website at: https://github.com/clmoro/Robotics-RL-FMs-Integration.

  • 8 authors
·
Oct 21, 2024

BMFM-DNA: A SNP-aware DNA foundation model to capture variant effects

Large language models (LLMs) trained on text demonstrated remarkable results on natural language processing (NLP) tasks. These models have been adapted to decipher the language of DNA, where sequences of nucleotides act as "words" that encode genomic functions. However, the genome differs fundamentally from natural language, as it lacks clearly defined words or a consistent grammar. Although DNA language models (DNALMs) such as DNABERT, GENA-LM have achieved high level of performance on genome-related biological tasks, these models do not encode biological functions in the presence of sequence variations. To address this problem, we pre-train foundation models that effectively integrate sequence variations, in particular Single Nucleotide Polymorphisms (SNPs), as they underlie important biological functions. Specifically, we use ModernBERT to pre-train two different Biomedical Foundation Models (BMFM), namely, BMFM-DNA-REF in which the model is trained with sequences of varying lengths along with their reverse complements derived from the reference genome and BMFM-DNA-SNP in which the model is trained with sequences created using a novel representation scheme that encodes sequence variations. Our findings indicate that integrating sequence variations into DNALMs helps capture the biological functions as seen in improvements on all fine-tuning tasks. To explore the model's practical utility, we experimented with various strategies for SNP imputation on promoter detection task introduced in DNABERT-2. However, we acknowledge that the current benchmarks are limited in their ability to fully evaluate these models. To enable more comprehensive assessment in the future and encourage community contributions, we release our models through HuggingFace and the code to reproduce the results at https://github.com/BiomedSciAI/biomed-multi-omic

  • 10 authors
·
Jun 26

Kairos: Towards Adaptive and Generalizable Time Series Foundation Models

Time series foundation models (TSFMs) have emerged as a powerful paradigm for time series analysis, driven by large-scale pretraining on diverse data corpora. However, time series inherently exhibit heterogeneous information density over time, influenced by system states and signal complexity, presenting significant modeling challenges especially in a zero-shot scenario. Current TSFMs rely on non-adaptive processing pipelines that fail to capture this dynamic nature. For example, common tokenization strategies such as fixed-size patching enforce rigid observational granularity, limiting their ability to adapt to varying information densities. Similarly, conventional positional encodings impose a uniform temporal scale, making it difficult to model diverse periodicities and trends across series. To overcome these limitations, we propose Kairos, a flexible TSFM framework that integrates a dynamic patching tokenizer and an instance-adaptive positional embedding. Kairos adaptively selects tokenization granularity and tailors positional encodings to the unique characteristics of each time series instance. Trained on a large-scale Predictability-Stratified Time Series (PreSTS) corpus comprising over 300 billion time points and adopting a multi-patch prediction strategy in the inference stage, Kairos achieves superior performance with much fewer parameters on two common zero-shot benchmarks, GIFT-Eval and the Time-Series-Library benchmark, consistently outperforming established methods across diverse tasks. The project page is at https://foundation-model-research.github.io/Kairos .

  • 7 authors
·
Sep 30

BioReason: Incentivizing Multimodal Biological Reasoning within a DNA-LLM Model

Unlocking deep, interpretable biological reasoning from complex genomic data is a major AI challenge hindering scientific discovery. Current DNA foundation models, despite strong sequence representation, struggle with multi-step reasoning and lack inherent transparent, biologically intuitive explanations. We introduce BioReason, a pioneering architecture that, for the first time, deeply integrates a DNA foundation model with a Large Language Model (LLM). This novel connection enables the LLM to directly process and reason with genomic information as a fundamental input, fostering a new form of multimodal biological understanding. BioReason's sophisticated multi-step reasoning is developed through supervised fine-tuning and targeted reinforcement learning, guiding the system to generate logical, biologically coherent deductions. On biological reasoning benchmarks including KEGG-based disease pathway prediction - where accuracy improves from 88% to 97% - and variant effect prediction, BioReason demonstrates an average 15% performance gain over strong single-modality baselines. BioReason reasons over unseen biological entities and articulates decision-making through interpretable, step-by-step biological traces, offering a transformative approach for AI in biology that enables deeper mechanistic insights and accelerates testable hypothesis generation from genomic data. Data, code, and checkpoints are publicly available at https://github.com/bowang-lab/BioReason

  • 11 authors
·
May 29

Molecular-driven Foundation Model for Oncologic Pathology

Foundation models are reshaping computational pathology by enabling transfer learning, where models pre-trained on vast datasets can be adapted for downstream diagnostic, prognostic, and therapeutic response tasks. Despite these advances, foundation models are still limited in their ability to encode the entire gigapixel whole-slide images without additional training and often lack complementary multimodal data. Here, we introduce Threads, a slide-level foundation model capable of generating universal representations of whole-slide images of any size. Threads was pre-trained using a multimodal learning approach on a diverse cohort of 47,171 hematoxylin and eosin (H&E)-stained tissue sections, paired with corresponding genomic and transcriptomic profiles - the largest such paired dataset to be used for foundation model development to date. This unique training paradigm enables Threads to capture the tissue's underlying molecular composition, yielding powerful representations applicable to a wide array of downstream tasks. In extensive benchmarking across 54 oncology tasks, including clinical subtyping, grading, mutation prediction, immunohistochemistry status determination, treatment response prediction, and survival prediction, Threads outperformed all baselines while demonstrating remarkable generalizability and label efficiency. It is particularly well suited for predicting rare events, further emphasizing its clinical utility. We intend to make the model publicly available for the broader community.

  • 18 authors
·
Jan 27

Foundation Models for Decision Making: Problems, Methods, and Opportunities

Foundation models pretrained on diverse data at scale have demonstrated extraordinary capabilities in a wide range of vision and language tasks. When such models are deployed in real world environments, they inevitably interface with other entities and agents. For example, language models are often used to interact with human beings through dialogue, and visual perception models are used to autonomously navigate neighborhood streets. In response to these developments, new paradigms are emerging for training foundation models to interact with other agents and perform long-term reasoning. These paradigms leverage the existence of ever-larger datasets curated for multimodal, multitask, and generalist interaction. Research at the intersection of foundation models and decision making holds tremendous promise for creating powerful new systems that can interact effectively across a diverse range of applications such as dialogue, autonomous driving, healthcare, education, and robotics. In this manuscript, we examine the scope of foundation models for decision making, and provide conceptual tools and technical background for understanding the problem space and exploring new research directions. We review recent approaches that ground foundation models in practical decision making applications through a variety of methods such as prompting, conditional generative modeling, planning, optimal control, and reinforcement learning, and discuss common challenges and open problems in the field.

  • 6 authors
·
Mar 7, 2023

Interpretable RNA Foundation Model from Unannotated Data for Highly Accurate RNA Structure and Function Predictions

Non-coding RNA structure and function are essential to understanding various biological processes, such as cell signaling, gene expression, and post-transcriptional regulations. These are all among the core problems in the RNA field. With the rapid growth of sequencing technology, we have accumulated a massive amount of unannotated RNA sequences. On the other hand, expensive experimental observatory results in only limited numbers of annotated data and 3D structures. Hence, it is still challenging to design computational methods for predicting their structures and functions. The lack of annotated data and systematic study causes inferior performance. To resolve the issue, we propose a novel RNA foundation model (RNA-FM) to take advantage of all the 23 million non-coding RNA sequences through self-supervised learning. Within this approach, we discover that the pre-trained RNA-FM could infer sequential and evolutionary information of non-coding RNAs without using any labels. Furthermore, we demonstrate RNA-FM's effectiveness by applying it to the downstream secondary/3D structure prediction, SARS-CoV-2 genome structure and evolution prediction, protein-RNA binding preference modeling, and gene expression regulation modeling. The comprehensive experiments show that the proposed method improves the RNA structural and functional modelling results significantly and consistently. Despite only being trained with unlabelled data, RNA-FM can serve as the foundational model for the field.

  • 12 authors
·
Apr 1, 2022

Toward General-Purpose Robots via Foundation Models: A Survey and Meta-Analysis

Building general-purpose robots that can operate seamlessly, in any environment, with any object, and utilizing various skills to complete diverse tasks has been a long-standing goal in Artificial Intelligence. Unfortunately, however, most existing robotic systems have been constrained - having been designed for specific tasks, trained on specific datasets, and deployed within specific environments. These systems usually require extensively-labeled data, rely on task-specific models, have numerous generalization issues when deployed in real-world scenarios, and struggle to remain robust to distribution shifts. Motivated by the impressive open-set performance and content generation capabilities of web-scale, large-capacity pre-trained models (i.e., foundation models) in research fields such as Natural Language Processing (NLP) and Computer Vision (CV), we devote this survey to exploring (i) how these existing foundation models from NLP and CV can be applied to the field of robotics, and also exploring (ii) what a robotics-specific foundation model would look like. We begin by providing an overview of what constitutes a conventional robotic system and the fundamental barriers to making it universally applicable. Next, we establish a taxonomy to discuss current work exploring ways to leverage existing foundation models for robotics and develop ones catered to robotics. Finally, we discuss key challenges and promising future directions in using foundation models for enabling general-purpose robotic systems. We encourage readers to view our ``living`` GitHub repository of resources, including papers reviewed in this survey as well as related projects and repositories for developing foundation models for robotics.

  • 20 authors
·
Dec 14, 2023

GraphFM: A Comprehensive Benchmark for Graph Foundation Model

Foundation Models (FMs) serve as a general class for the development of artificial intelligence systems, offering broad potential for generalization across a spectrum of downstream tasks. Despite extensive research into self-supervised learning as the cornerstone of FMs, several outstanding issues persist in Graph Foundation Models that rely on graph self-supervised learning, namely: 1) Homogenization. The extent of generalization capability on downstream tasks remains unclear. 2) Scalability. It is unknown how effectively these models can scale to large datasets. 3) Efficiency. The training time and memory usage of these models require evaluation. 4) Training Stop Criteria. Determining the optimal stopping strategy for pre-training across multiple tasks to maximize performance on downstream tasks. To address these questions, we have constructed a rigorous benchmark that thoroughly analyzes and studies the generalization and scalability of self-supervised Graph Neural Network (GNN) models. Regarding generalization, we have implemented and compared the performance of various self-supervised GNN models, trained to generate node representations, across tasks such as node classification, link prediction, and node clustering. For scalability, we have compared the performance of various models after training using full-batch and mini-batch strategies. Additionally, we have assessed the training efficiency of these models by conducting experiments to test their GPU memory usage and throughput. Through these experiments, we aim to provide insights to motivate future research. The code for this benchmark is publicly available at https://github.com/NYUSHCS/GraphFM.

  • 7 authors
·
Jun 12, 2024

The Responsible Foundation Model Development Cheatsheet: A Review of Tools & Resources

Foundation model development attracts a rapidly expanding body of contributors, scientists, and applications. To help shape responsible development practices, we introduce the Foundation Model Development Cheatsheet: a growing collection of 250+ tools and resources spanning text, vision, and speech modalities. We draw on a large body of prior work to survey resources (e.g. software, documentation, frameworks, guides, and practical tools) that support informed data selection, processing, and understanding, precise and limitation-aware artifact documentation, efficient model training, advance awareness of the environmental impact from training, careful model evaluation of capabilities, risks, and claims, as well as responsible model release, licensing and deployment practices. We hope this curated collection of resources helps guide more responsible development. The process of curating this list, enabled us to review the AI development ecosystem, revealing what tools are critically missing, misused, or over-used in existing practices. We find that (i) tools for data sourcing, model evaluation, and monitoring are critically under-serving ethical and real-world needs, (ii) evaluations for model safety, capabilities, and environmental impact all lack reproducibility and transparency, (iii) text and particularly English-centric analyses continue to dominate over multilingual and multi-modal analyses, and (iv) evaluation of systems, rather than just models, is needed so that capabilities and impact are assessed in context.

  • 23 authors
·
Jun 24, 2024

One Initialization to Rule them All: Fine-tuning via Explained Variance Adaptation

Foundation models (FMs) are pre-trained on large-scale datasets and then fine-tuned on a downstream task for a specific application. The most successful and most commonly used fine-tuning method is to update the pre-trained weights via a low-rank adaptation (LoRA). LoRA introduces new weight matrices that are usually initialized at random with a uniform rank distribution across model weights. Recent works focus on weight-driven initialization or learning of adaptive ranks during training. Both approaches have only been investigated in isolation, resulting in slow convergence or a uniform rank distribution, in turn leading to sub-optimal performance. We propose to enhance LoRA by initializing the new weights in a data-driven manner by computing singular value decomposition on minibatches of activation vectors. Then, we initialize the LoRA matrices with the obtained right-singular vectors and re-distribute ranks among all weight matrices to explain the maximal amount of variance and continue the standard LoRA fine-tuning procedure. This results in our new method Explained Variance Adaptation (EVA). We apply EVA to a variety of fine-tuning tasks ranging from language generation and understanding to image classification and reinforcement learning. EVA exhibits faster convergence than competitors and attains the highest average score across a multitude of tasks per domain.

  • 6 authors
·
Oct 9, 2024 2

UniGenX: Unified Generation of Sequence and Structure with Autoregressive Diffusion

Unified generation of sequence and structure for scientific data (e.g., materials, molecules, proteins) is a critical task. Existing approaches primarily rely on either autoregressive sequence models or diffusion models, each offering distinct advantages and facing notable limitations. Autoregressive models, such as GPT, Llama, and Phi-4, have demonstrated remarkable success in natural language generation and have been extended to multimodal tasks (e.g., image, video, and audio) using advanced encoders like VQ-VAE to represent complex modalities as discrete sequences. However, their direct application to scientific domains is challenging due to the high precision requirements and the diverse nature of scientific data. On the other hand, diffusion models excel at generating high-dimensional scientific data, such as protein, molecule, and material structures, with remarkable accuracy. Yet, their inability to effectively model sequences limits their potential as general-purpose multimodal foundation models. To address these challenges, we propose UniGenX, a unified framework that combines autoregressive next-token prediction with conditional diffusion models. This integration leverages the strengths of autoregressive models to ease the training of conditional diffusion models, while diffusion-based generative heads enhance the precision of autoregressive predictions. We validate the effectiveness of UniGenX on material and small molecule generation tasks, achieving a significant leap in state-of-the-art performance for material crystal structure prediction and establishing new state-of-the-art results for small molecule structure prediction, de novo design, and conditional generation. Notably, UniGenX demonstrates significant improvements, especially in handling long sequences for complex structures, showcasing its efficacy as a versatile tool for scientific data generation.

  • 25 authors
·
Mar 9

On the Workflows and Smells of Leaderboard Operations (LBOps): An Exploratory Study of Foundation Model Leaderboards

Foundation models (FM), such as large language models (LLMs), which are large-scale machine learning (ML) models, have demonstrated remarkable adaptability in various downstream software engineering (SE) tasks, such as code completion, code understanding, and software development. As a result, FM leaderboards, especially those hosted on cloud platforms, have become essential tools for SE teams to compare and select the best third-party FMs for their specific products and purposes. However, the lack of standardized guidelines for FM evaluation and comparison threatens the transparency of FM leaderboards and limits stakeholders' ability to perform effective FM selection. As a first step towards addressing this challenge, our research focuses on understanding how these FM leaderboards operate in real-world scenarios ("leaderboard operations") and identifying potential leaderboard pitfalls and areas for improvement ("leaderboard smells"). In this regard, we perform a multivocal literature review to collect up to 721 FM leaderboards, after which we examine their documentation and engage in direct communication with leaderboard operators to understand their workflow patterns. Using card sorting and negotiated agreement, we identify 5 unique workflow patterns and develop a domain model that outlines the essential components and their interaction within FM leaderboards. We then identify 8 unique types of leaderboard smells in LBOps. By mitigating these smells, SE teams can improve transparency, accountability, and collaboration in current LBOps practices, fostering a more robust and responsible ecosystem for FM comparison and selection.

  • 5 authors
·
Jul 4, 2024

Estimating Time Series Foundation Model Transferability via In-Context Learning

Time series foundation models (TSFMs) offer strong zero-shot forecasting via large-scale pre-training, yet fine-tuning remains critical for boosting performance in domains with limited public data. With the growing number of TSFMs, efficiently identifying the best model for downstream fine-tuning becomes increasingly challenging. In this work, we introduce TimeTic, a transferability estimation framework that recasts model selection as an in-context-learning problem: given observations on known (source) datasets, it predicts how a TSFM will perform after fine-tuning on a downstream (target) dataset. TimeTic flexibly organizes the observed model-data relationships as contextual information, allowing it to adapt seamlessly to various test-time scenarios. Leveraging the natural tabular structure formed by dataset meta-features, model characteristics, and fine-tuned performance, we employ tabular foundation models to serve as in-context learners. We further introduce a novel model characterization based on entropy evolution across model layers, capturing embedding-space distinctions and enabling TimeTic to generalize across arbitrary model sets. We establish a comprehensive benchmark for transferability estimation including 10 datasets, 10 foundation models, and 3 forecasting tasks. On this benchmark, TimeTic's estimation demonstrates strong alignment with actual fine-tuned performance for previously unseen datasets, achieving a mean rank correlation of approximately 0.6 and a 30% improvement compared to using zero-shot performance as the transferability score.

  • 6 authors
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Sep 28 2

Unleashing Scientific Reasoning for Bio-experimental Protocol Generation via Structured Component-based Reward Mechanism

The foundation of reproducible science lies in protocols that are precise, logically ordered, and executable. The autonomous generation of these protocols through natural language queries could greatly improve the efficiency of the reproduction process. However, current leading large language models (LLMs) often generate incomplete or inconsistent protocols, limiting their utility. To address this limitation, we first introduce SciRecipe, a large-scale dataset of over 12K structured protocols spanning 27 biological subfields and encompassing both comprehension and problem-solving tasks. To further improve protocol generation, we propose the "Sketch-and-Fill" paradigm, which separates analysis, structuring, and expression to ensure each step is explicit and verifiable. Complementing this, the structured component-based reward mechanism evaluates step granularity, action order, and semantic fidelity, aligning model optimization with experimental reliability. Building on these components, we develop Thoth, trained through a staged Knowledge-to-Action process that progresses from knowledge acquisition to operational reasoning and ultimately to robust, executable protocol generation. Across multiple benchmarks, Thoth consistently surpasses both proprietary and open-source LLMs, achieving significant improvements in step alignment, logical sequencing, and semantic accuracy. Our approach paves the way for reliable scientific assistants that bridge knowledge with experimental execution. All data, code, and models will be released publicly.

Fine-Tuning Discrete Diffusion Models via Reward Optimization with Applications to DNA and Protein Design

Recent studies have demonstrated the strong empirical performance of diffusion models on discrete sequences across domains from natural language to biological sequence generation. For example, in the protein inverse folding task, conditional diffusion models have achieved impressive results in generating natural-like sequences that fold back into the original structure. However, practical design tasks often require not only modeling a conditional distribution but also optimizing specific task objectives. For instance, we may prefer protein sequences with high stability. To address this, we consider the scenario where we have pre-trained discrete diffusion models that can generate natural-like sequences, as well as reward models that map sequences to task objectives. We then formulate the reward maximization problem within discrete diffusion models, analogous to reinforcement learning (RL), while minimizing the KL divergence against pretrained diffusion models to preserve naturalness. To solve this RL problem, we propose a novel algorithm, DRAKES, that enables direct backpropagation of rewards through entire trajectories generated by diffusion models, by making the originally non-differentiable trajectories differentiable using the Gumbel-Softmax trick. Our theoretical analysis indicates that our approach can generate sequences that are both natural-like and yield high rewards. While similar tasks have been recently explored in diffusion models for continuous domains, our work addresses unique algorithmic and theoretical challenges specific to discrete diffusion models, which arise from their foundation in continuous-time Markov chains rather than Brownian motion. Finally, we demonstrate the effectiveness of DRAKES in generating DNA and protein sequences that optimize enhancer activity and protein stability, respectively, important tasks for gene therapies and protein-based therapeutics.

  • 10 authors
·
Oct 17, 2024

Robot Learning in the Era of Foundation Models: A Survey

The proliferation of Large Language Models (LLMs) has s fueled a shift in robot learning from automation towards general embodied Artificial Intelligence (AI). Adopting foundation models together with traditional learning methods to robot learning has increasingly gained recent interest research community and showed potential for real-life application. However, there are few literatures comprehensively reviewing the relatively new technologies combined with robotics. The purpose of this review is to systematically assess the state-of-the-art foundation model techniques in the robot learning and to identify future potential areas. Specifically, we first summarized the technical evolution of robot learning and identified the necessary preliminary preparations for foundation models including the simulators, datasets, foundation model framework. In addition, we focused on the following four mainstream areas of robot learning including manipulation, navigation, planning, and reasoning and demonstrated how the foundation model techniques can be adopted in the above scenarios. Furthermore, critical issues which are neglected in the current literatures including robot hardware and software decoupling, dynamic data, generalization performance with the presence of human, etc. were discussed. This review highlights the state-of-the-art progress of foundation models in robot learning and future research should focus on multimodal interaction especially dynamics data, exclusive foundation models for robots, and AI alignment, etc.

  • 8 authors
·
Nov 24, 2023

Intern-S1: A Scientific Multimodal Foundation Model

In recent years, a plethora of open-source foundation models have emerged, achieving remarkable progress in some widely attended fields, with performance being quite close to that of closed-source models. However, in high-value but more challenging scientific professional fields, either the fields still rely on expert models, or the progress of general foundation models lags significantly compared to those in popular areas, far from sufficient for transforming scientific research and leaving substantial gap between open-source models and closed-source models in these scientific domains. To mitigate this gap and explore a step further toward Artificial General Intelligence (AGI), we introduce Intern-S1, a specialized generalist equipped with general understanding and reasoning capabilities with expertise to analyze multiple science modal data. Intern-S1 is a multimodal Mixture-of-Experts (MoE) model with 28 billion activated parameters and 241 billion total parameters, continually pre-trained on 5T tokens, including over 2.5T tokens from scientific domains. In the post-training stage, Intern-S1 undergoes offline and then online reinforcement learning (RL) in InternBootCamp, where we propose Mixture-of-Rewards (MoR) to synergize the RL training on more than 1000 tasks simultaneously. Through integrated innovations in algorithms, data, and training systems, Intern-S1 achieved top-tier performance in online RL training.On comprehensive evaluation benchmarks, Intern-S1 demonstrates competitive performance on general reasoning tasks among open-source models and significantly outperforms open-source models in scientific domains, surpassing closed-source state-of-the-art models in professional tasks, such as molecular synthesis planning, reaction condition prediction, predicting thermodynamic stabilities for crystals. Our models are available at https://huggingface.co/internlm/Intern-S1.

  • 175 authors
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Aug 21 5

TaskMatrix.AI: Completing Tasks by Connecting Foundation Models with Millions of APIs

Artificial Intelligence (AI) has made incredible progress recently. On the one hand, advanced foundation models like ChatGPT can offer powerful conversation, in-context learning and code generation abilities on a broad range of open-domain tasks. They can also generate high-level solution outlines for domain-specific tasks based on the common sense knowledge they have acquired. However, they still face difficulties with some specialized tasks because they lack enough domain-specific data during pre-training or they often have errors in their neural network computations on those tasks that need accurate executions. On the other hand, there are also many existing models and systems (symbolic-based or neural-based) that can do some domain-specific tasks very well. However, due to the different implementation or working mechanisms, they are not easily accessible or compatible with foundation models. Therefore, there is a clear and pressing need for a mechanism that can leverage foundation models to propose task solution outlines and then automatically match some of the sub-tasks in the outlines to the off-the-shelf models and systems with special functionalities to complete them. Inspired by this, we introduce TaskMatrix.AI as a new AI ecosystem that connects foundation models with millions of APIs for task completion. Unlike most previous work that aimed to improve a single AI model, TaskMatrix.AI focuses more on using existing foundation models (as a brain-like central system) and APIs of other AI models and systems (as sub-task solvers) to achieve diversified tasks in both digital and physical domains. As a position paper, we will present our vision of how to build such an ecosystem, explain each key component, and use study cases to illustrate both the feasibility of this vision and the main challenges we need to address next.

  • 14 authors
·
Mar 28, 2023

How to Index Item IDs for Recommendation Foundation Models

Recommendation foundation model utilizes large language models (LLM) for recommendation by converting recommendation tasks into natural language tasks. It enables generative recommendation which directly generates the item(s) to recommend rather than calculating a ranking score for each and every candidate item in traditional recommendation models, simplifying the recommendation pipeline from multi-stage filtering to single-stage filtering. To avoid generating excessively long text and hallucinated recommendation when deciding which item(s) to recommend, creating LLM-compatible item IDs to uniquely identify each item is essential for recommendation foundation models. In this study, we systematically examine the item indexing problem for recommendation foundation models, using P5 as an example of backbone model. To emphasize the importance of item indexing, we first discuss the issues of several trivial item indexing methods, such as independent indexing, title indexing, and random indexing. We then propose four simple yet effective solutions, including sequential indexing, collaborative indexing, semantic (content-based) indexing, and hybrid indexing. Our study highlights the significant influence of item indexing methods on the performance of LLM-based recommendation, and our results on real-world datasets validate the effectiveness of our proposed solutions. The research also demonstrates how recent advances on language modeling and traditional IR principles such as indexing can help each other for better learning and inference.

  • 4 authors
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May 11, 2023

From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discovery

Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners. We position Agentic Science as a pivotal stage within the broader AI for Science paradigm, where AI systems progress from partial assistance to full scientific agency. Enabled by large language models (LLMs), multimodal systems, and integrated research platforms, agentic AI shows capabilities in hypothesis generation, experimental design, execution, analysis, and iterative refinement -- behaviors once regarded as uniquely human. This survey provides a domain-oriented review of autonomous scientific discovery across life sciences, chemistry, materials science, and physics. We unify three previously fragmented perspectives -- process-oriented, autonomy-oriented, and mechanism-oriented -- through a comprehensive framework that connects foundational capabilities, core processes, and domain-specific realizations. Building on this framework, we (i) trace the evolution of AI for Science, (ii) identify five core capabilities underpinning scientific agency, (iii) model discovery as a dynamic four-stage workflow, (iv) review applications across the above domains, and (v) synthesize key challenges and future opportunities. This work establishes a domain-oriented synthesis of autonomous scientific discovery and positions Agentic Science as a structured paradigm for advancing AI-driven research.

Find Central Dogma Again

In recent years, large language models (LLMs) have achieved state-of-the-art results in various biological sequence analysis tasks, such as sequence classification, structure prediction, and function prediction. Similar to advancements in AI for other scientific fields, deeper research into biological LLMs has begun to focus on using these models to rediscover important existing biological laws or uncover entirely new patterns in biological sequences.This study leverages GPT-like LLMs to utilize language transfer capabilities to rediscover the genetic code rules of the central dogma. In our experimental design, we transformed the central dogma into a binary classification problem of aligning DNA sequences with protein sequences, where positive examples are matching DNA and protein sequences, and negative examples are non-matching pairs.We first trained a GPT-2 model from scratch using a dataset comprising protein sequences, DNA sequences, and sequences from languages such as English and Chinese. Subsequently, we fine-tuned the model using the English similarity judgment dataset from PAWS-X. When tested on a dataset for DNA and protein sequence alignment judgment, the fine-tuned model achieved a classification accuracy of 76%. The study also analyzed factors contributing to this zero-shot capability, including model training stability and types of training data.This research demonstrates that LLMs can, through the transfer of natural language capabilities and solely relying on the analysis of sequences themselves, rediscover the central dogma without prior knowledge of it. This study opens a new door for AI-driven biological research.

  • 1 authors
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Feb 10

GENERator: A Long-Context Generative Genomic Foundation Model

Advancements in DNA sequencing technologies have significantly improved our ability to decode genomic sequences. However, the prediction and interpretation of these sequences remain challenging due to the intricate nature of genetic material. Large language models (LLMs) have introduced new opportunities for biological sequence analysis. Recent developments in genomic language models have underscored the potential of LLMs in deciphering DNA sequences. Nonetheless, existing models often face limitations in robustness and application scope, primarily due to constraints in model structure and training data scale. To address these limitations, we present GENERator, a generative genomic foundation model featuring a context length of 98k base pairs (bp) and 1.2B parameters. Trained on an expansive dataset comprising 386B bp of eukaryotic DNA, the GENERator demonstrates state-of-the-art performance across both established and newly proposed benchmarks. The model adheres to the central dogma of molecular biology, accurately generating protein-coding sequences that translate into proteins structurally analogous to known families. It also shows significant promise in sequence optimization, particularly through the prompt-responsive generation of promoter sequences with specific activity profiles. These capabilities position the GENERator as a pivotal tool for genomic research and biotechnological advancement, enhancing our ability to interpret and predict complex biological systems and enabling precise genomic interventions.

  • 8 authors
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Feb 11

BioMedGPT: Open Multimodal Generative Pre-trained Transformer for BioMedicine

Foundation models (FMs) have exhibited remarkable performance across a wide range of downstream tasks in many domains. Nevertheless, general-purpose FMs often face challenges when confronted with domain-specific problems, due to their limited access to the proprietary training data in a particular domain. In biomedicine, there are various biological modalities, such as molecules, proteins, and cells, which are encoded by the language of life and exhibit significant modality gaps with human natural language. In this paper, we introduce BioMedGPT, an open multimodal generative pre-trained transformer (GPT) for biomedicine, to bridge the gap between the language of life and human natural language. BioMedGPT allows users to easily ``communicate'' with diverse biological modalities through free text, which is the first of its kind. BioMedGPT aligns different biological modalities with natural language via a large generative language model, namely, BioMedGPT-LM. We publish BioMedGPT-10B, which unifies the feature spaces of molecules, proteins, and natural language via encoding and alignment. Through fine-tuning, BioMedGPT-10B outperforms or is on par with human and significantly larger general-purpose foundation models on the biomedical QA task. It also demonstrates promising performance in the molecule QA and protein QA tasks, which could greatly accelerate the discovery of new drugs and therapeutic targets. In addition, BioMedGPT-LM-7B is the first large generative language model based on Llama2 in the biomedical domain, therefore is commercial friendly. Both BioMedGPT-10B and BioMedGPT-LM-7B are open-sourced to the research community. In addition, we publish the datasets that are meticulously curated for the alignment of multi-modalities, i.e., PubChemQA and UniProtQA. All the models, codes, and datasets are available at https://github.com/PharMolix/OpenBioMed.

  • 7 authors
·
Aug 18, 2023

ProteinBench: A Holistic Evaluation of Protein Foundation Models

Recent years have witnessed a surge in the development of protein foundation models, significantly improving performance in protein prediction and generative tasks ranging from 3D structure prediction and protein design to conformational dynamics. However, the capabilities and limitations associated with these models remain poorly understood due to the absence of a unified evaluation framework. To fill this gap, we introduce ProteinBench, a holistic evaluation framework designed to enhance the transparency of protein foundation models. Our approach consists of three key components: (i) A taxonomic classification of tasks that broadly encompass the main challenges in the protein domain, based on the relationships between different protein modalities; (ii) A multi-metric evaluation approach that assesses performance across four key dimensions: quality, novelty, diversity, and robustness; and (iii) In-depth analyses from various user objectives, providing a holistic view of model performance. Our comprehensive evaluation of protein foundation models reveals several key findings that shed light on their current capabilities and limitations. To promote transparency and facilitate further research, we release the evaluation dataset, code, and a public leaderboard publicly for further analysis and a general modular toolkit. We intend for ProteinBench to be a living benchmark for establishing a standardized, in-depth evaluation framework for protein foundation models, driving their development and application while fostering collaboration within the field.

  • 10 authors
·
Sep 10, 2024 2

Towards A Generalizable Pathology Foundation Model via Unified Knowledge Distillation

Foundation models pretrained on large-scale datasets are revolutionizing the field of computational pathology (CPath). The generalization ability of foundation models is crucial for the success in various downstream clinical tasks. However, current foundation models have only been evaluated on a limited type and number of tasks, leaving their generalization ability and overall performance unclear. To address this gap, we established a most comprehensive benchmark to evaluate the performance of off-the-shelf foundation models across six distinct clinical task types, encompassing a total of 39 specific tasks. Our findings reveal that existing foundation models excel at certain task types but struggle to effectively handle the full breadth of clinical tasks. To improve the generalization of pathology foundation models, we propose a unified knowledge distillation framework consisting of both expert and self knowledge distillation, where the former allows the model to learn from the knowledge of multiple expert models, while the latter leverages self-distillation to enable image representation learning via local-global alignment. Based on this framework, a Generalizable Pathology Foundation Model (GPFM) is pretrained on a large-scale dataset consisting of 190 million images from around 86,000 public H&E whole slides across 34 major tissue types. Evaluated on the established benchmark, GPFM achieves an impressive average rank of 1.36, with 29 tasks ranked 1st, while the the second-best model, UNI, attains an average rank of 2.96, with only 4 tasks ranked 1st. The superior generalization of GPFM demonstrates its exceptional modeling capabilities across a wide range of clinical tasks, positioning it as a new cornerstone for feature representation in CPath.

  • 16 authors
·
Jul 25, 2024

Kronos: A Foundation Model for the Language of Financial Markets

The success of large-scale pre-training paradigm, exemplified by Large Language Models (LLMs), has inspired the development of Time Series Foundation Models (TSFMs). However, their application to financial candlestick (K-line) data remains limited, often underperforming non-pre-trained architectures. Moreover, existing TSFMs often overlook crucial downstream tasks such as volatility prediction and synthetic data generation. To address these limitations, we propose Kronos, a unified, scalable pre-training framework tailored to financial K-line modeling. Kronos introduces a specialized tokenizer that discretizes continuous market information into token sequences, preserving both price dynamics and trade activity patterns. We pre-train Kronos using an autoregressive objective on a massive, multi-market corpus of over 12 billion K-line records from 45 global exchanges, enabling it to learn nuanced temporal and cross-asset representations. Kronos excels in a zero-shot setting across a diverse set of financial tasks. On benchmark datasets, Kronos boosts price series forecasting RankIC by 93% over the leading TSFM and 87% over the best non-pre-trained baseline. It also achieves a 9% lower MAE in volatility forecasting and a 22% improvement in generative fidelity for synthetic K-line sequences. These results establish Kronos as a robust, versatile foundation model for end-to-end financial time series analysis. Our pre-trained model is publicly available at https://github.com/shiyu-coder/Kronos.

  • 7 authors
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Aug 2

How to Train Your HiPPO: State Space Models with Generalized Orthogonal Basis Projections

Linear time-invariant state space models (SSM) are a classical model from engineering and statistics, that have recently been shown to be very promising in machine learning through the Structured State Space sequence model (S4). A core component of S4 involves initializing the SSM state matrix to a particular matrix called a HiPPO matrix, which was empirically important for S4's ability to handle long sequences. However, the specific matrix that S4 uses was actually derived in previous work for a particular time-varying dynamical system, and the use of this matrix as a time-invariant SSM had no known mathematical interpretation. Consequently, the theoretical mechanism by which S4 models long-range dependencies actually remains unexplained. We derive a more general and intuitive formulation of the HiPPO framework, which provides a simple mathematical interpretation of S4 as a decomposition onto exponentially-warped Legendre polynomials, explaining its ability to capture long dependencies. Our generalization introduces a theoretically rich class of SSMs that also lets us derive more intuitive S4 variants for other bases such as the Fourier basis, and explains other aspects of training S4, such as how to initialize the important timescale parameter. These insights improve S4's performance to 86% on the Long Range Arena benchmark, with 96% on the most difficult Path-X task.

  • 5 authors
·
Jun 23, 2022

OpenMEDLab: An Open-source Platform for Multi-modality Foundation Models in Medicine

The emerging trend of advancing generalist artificial intelligence, such as GPTv4 and Gemini, has reshaped the landscape of research (academia and industry) in machine learning and many other research areas. However, domain-specific applications of such foundation models (e.g., in medicine) remain untouched or often at their very early stages. It will require an individual set of transfer learning and model adaptation techniques by further expanding and injecting these models with domain knowledge and data. The development of such technologies could be largely accelerated if the bundle of data, algorithms, and pre-trained foundation models were gathered together and open-sourced in an organized manner. In this work, we present OpenMEDLab, an open-source platform for multi-modality foundation models. It encapsulates not only solutions of pioneering attempts in prompting and fine-tuning large language and vision models for frontline clinical and bioinformatic applications but also building domain-specific foundation models with large-scale multi-modal medical data. Importantly, it opens access to a group of pre-trained foundation models for various medical image modalities, clinical text, protein engineering, etc. Inspiring and competitive results are also demonstrated for each collected approach and model in a variety of benchmarks for downstream tasks. We welcome researchers in the field of medical artificial intelligence to continuously contribute cutting-edge methods and models to OpenMEDLab, which can be accessed via https://github.com/openmedlab.

  • 20 authors
·
Feb 27, 2024

Table Foundation Models: on knowledge pre-training for tabular learning

Table foundation models bring high hopes to data science: pre-trained on tabular data to embark knowledge or priors, they should facilitate downstream tasks on tables. One specific challenge is that of data semantics: numerical entries take their meaning from context, e.g., column name. Pre-trained neural networks that jointly model column names and table entries have recently boosted prediction accuracy. While these models outline the promises of world knowledge to interpret table values, they lack the convenience of popular foundation models in text or vision. Indeed, they must be fine-tuned to bring benefits, come with sizeable computation costs, and cannot easily be reused or combined with other architectures. Here we introduce TARTE, a foundation model that transforms tables to knowledge-enhanced vector representations using the string to capture semantics. Pre-trained on large relational data, TARTE yields representations that facilitate subsequent learning with little additional cost. These representations can be fine-tuned or combined with other learners, giving models that push the state-of-the-art prediction performance and improve the prediction/computation performance trade-off. Specialized to a task or a domain, TARTE gives domain-specific representations that facilitate further learning. Our study demonstrates an effective approach to knowledge pre-training for tabular learning.

  • 5 authors
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May 20

Bidirectional Learning for Offline Model-based Biological Sequence Design

Offline model-based optimization aims to maximize a black-box objective function with a static dataset of designs and their scores. In this paper, we focus on biological sequence design to maximize some sequence score. A recent approach employs bidirectional learning, combining a forward mapping for exploitation and a backward mapping for constraint, and it relies on the neural tangent kernel (NTK) of an infinitely wide network to build a proxy model. Though effective, the NTK cannot learn features because of its parametrization, and its use prevents the incorporation of powerful pre-trained Language Models (LMs) that can capture the rich biophysical information in millions of biological sequences. We adopt an alternative proxy model, adding a linear head to a pre-trained LM, and propose a linearization scheme. This yields a closed-form loss and also takes into account the biophysical information in the pre-trained LM. In addition, the forward mapping and the backward mapping play different roles and thus deserve different weights during sequence optimization. To achieve this, we train an auxiliary model and leverage its weak supervision signal via a bi-level optimization framework to effectively learn how to balance the two mappings. Further, by extending the framework, we develop the first learning rate adaptation module Adaptive-eta, which is compatible with all gradient-based algorithms for offline model-based optimization. Experimental results on DNA/protein sequence design tasks verify the effectiveness of our algorithm. Our code is available~https://anonymous.4open.science/r/BIB-ICLR2023-Submission/README.md{here.}

  • 4 authors
·
Jan 7, 2023

On Creating a Causally Grounded Usable Rating Method for Assessing the Robustness of Foundation Models Supporting Time Series

Foundation Models (FMs) have improved time series forecasting in various sectors, such as finance, but their vulnerability to input disturbances can hinder their adoption by stakeholders, such as investors and analysts. To address this, we propose a causally grounded rating framework to study the robustness of Foundational Models for Time Series (FMTS) with respect to input perturbations. We evaluate our approach to the stock price prediction problem, a well-studied problem with easily accessible public data, evaluating six state-of-the-art (some multi-modal) FMTS across six prominent stocks spanning three industries. The ratings proposed by our framework effectively assess the robustness of FMTS and also offer actionable insights for model selection and deployment. Within the scope of our study, we find that (1) multi-modal FMTS exhibit better robustness and accuracy compared to their uni-modal versions and, (2) FMTS pre-trained on time series forecasting task exhibit better robustness and forecasting accuracy compared to general-purpose FMTS pre-trained across diverse settings. Further, to validate our framework's usability, we conduct a user study showcasing FMTS prediction errors along with our computed ratings. The study confirmed that our ratings reduced the difficulty for users in comparing the robustness of different systems.

  • 8 authors
·
Feb 17

Model Breadcrumbs: Scaling Multi-Task Model Merging with Sparse Masks

The rapid development of AI systems has been greatly influenced by the emergence of foundation models. A common approach for targeted problems involves fine-tuning these pre-trained foundation models for specific target tasks, resulting in a rapid spread of models fine-tuned across a diverse array of tasks. This work focuses on the problem of merging multiple fine-tunings of the same foundation model derived from a spectrum of auxiliary tasks. We introduce a new simple method, Model Breadcrumbs, which consists of a sparsely defined set of weights that carve out a trajectory within the weight space of a pre-trained model, enhancing task performance when traversed. These breadcrumbs are constructed by subtracting the weights from a pre-trained model before and after fine-tuning, followed by a sparsification process that eliminates weight outliers and negligible perturbations. Our experiments demonstrate the effectiveness of Model Breadcrumbs to simultaneously improve performance across multiple tasks. This contribution aligns with the evolving paradigm of updatable machine learning, reminiscent of the collaborative principles underlying open-source software development, fostering a community-driven effort to reliably update machine learning models. Our method is shown to be more efficient and unlike previous proposals does not require hyperparameter tuning for each new task added. Through extensive experimentation involving various models, tasks, and modalities we establish that integrating Model Breadcrumbs offers a simple, efficient, and highly effective approach for constructing multi-task models and facilitating updates to foundation models.

  • 2 authors
·
Dec 11, 2023

Towards Foundation Time Series Model: To Synthesize Or Not To Synthesize?

The industry is rich in cases when we are required to make forecasting for large amounts of time series at once. However, we might be in a situation where we can not afford to train a separate model for each of them. Such issue in time series modeling remains without due attention. The remedy for this setting is the establishment of a foundation model. Such a model is expected to work in zero-shot and few-shot regimes. However, what should we take as a training dataset for such kind of model? Witnessing the benefits from the enrichment of NLP datasets with artificially-generated data, we might want to adopt their experience for time series. In contrast to natural language, the process of generation of synthetic time series data is even more favorable because it provides full control of series patterns, time horizons, and number of samples. In this work, we consider the essential question if it is advantageous to train a foundation model on synthetic data or it is better to utilize only a limited number of real-life examples. Our experiments are conducted only for regular time series and speak in favor of leveraging solely the real time series. Moreover, the choice of the proper source dataset strongly influences the performance during inference. When provided access even to a limited quantity of short time series data, employing it within a supervised framework yields more favorable results than training on a larger volume of synthetic data. The code for our experiments is publicly available on Github https://github.com/sb-ai-lab/synthesize_or_not.

  • 5 authors
·
Mar 4, 2024

Foundation Model Driven Robotics: A Comprehensive Review

The rapid emergence of foundation models, particularly Large Language Models (LLMs) and Vision-Language Models (VLMs), has introduced a transformative paradigm in robotics. These models offer powerful capabilities in semantic understanding, high-level reasoning, and cross-modal generalization, enabling significant advances in perception, planning, control, and human-robot interaction. This critical review provides a structured synthesis of recent developments, categorizing applications across simulation-driven design, open-world execution, sim-to-real transfer, and adaptable robotics. Unlike existing surveys that emphasize isolated capabilities, this work highlights integrated, system-level strategies and evaluates their practical feasibility in real-world environments. Key enabling trends such as procedural scene generation, policy generalization, and multimodal reasoning are discussed alongside core bottlenecks, including limited embodiment, lack of multimodal data, safety risks, and computational constraints. Through this lens, this paper identifies both the architectural strengths and critical limitations of foundation model-based robotics, highlighting open challenges in real-time operation, grounding, resilience, and trust. The review concludes with a roadmap for future research aimed at bridging semantic reasoning and physical intelligence through more robust, interpretable, and embodied models.

  • 2 authors
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Jul 14

Model Predictive Task Sampling for Efficient and Robust Adaptation

Foundation models have revolutionized general-purpose problem-solving, offering rapid task adaptation through pretraining, meta-training, and finetuning. Recent crucial advances in these paradigms reveal the importance of challenging task prioritized sampling to enhance adaptation robustness under distribution shifts. However, ranking task difficulties over iteration as a preliminary step typically requires exhaustive task evaluation, which is practically unaffordable in computation and data-annotation. This study provides a novel perspective to illuminate the possibility of leveraging the dual importance of adaptation robustness and learning efficiency, particularly in scenarios where task evaluation is risky or costly, such as iterative agent-environment interactions for robotic policy evaluation or computationally intensive inference steps for finetuning foundation models. Firstly, we introduce Model Predictive Task Sampling (MPTS), a framework that bridges the task space and adaptation risk landscape, providing a theoretical foundation for robust active task sampling. MPTS employs a generative model to characterize the episodic optimization process and predicts task-specific adaptation risk via posterior inference. The resulting risk learner amortizes the costly evaluation of task adaptation performance and provably approximates task difficulty rankings. MPTS seamlessly integrates into zero-shot, few-shot, and supervised finetuning settings. Empirically, we conduct extensive experiments in pattern recognition using foundation models and sequential decision-making. Our results demonstrate that MPTS significantly enhances adaptation robustness for tail or out-of-distribution (OOD) tasks and improves learning efficiency compared to state-of-the-art (SOTA) methods. The code is available at the project site https://github.com/thu-rllab/MPTS.

  • 7 authors
·
Jan 19

Towards General Purpose Medical AI: Continual Learning Medical Foundation Model

Inevitable domain and task discrepancies in real-world scenarios can impair the generalization performance of the pre-trained deep models for medical data. Therefore, we audaciously propose that we should build a general-purpose medical AI system that can be seamlessly adapted to downstream domains/tasks. Since the domain/task adaption procedures usually involve additional labeling work for the target data, designing a data-efficient adaption algorithm is desired to save the cost of transferring the learned knowledge. Our recent work found that vision-language models (VLMs) are efficient learners with extraordinary cross-domain ability. Therefore, in this work, we further explore the possibility of leveraging pre-trained VLMs as medical foundation models for building general-purpose medical AI, where we thoroughly investigate three machine-learning paradigms, i.e., domain/task-specialized learning, joint learning, and continual learning, for training the VLMs and evaluate their generalization performance on cross-domain and cross-task test sets. To alleviate the catastrophic forgetting during sequential training, we employ rehearsal learning and receive a sharp boost in terms of generalization capability. In a nutshell, our empirical evidence suggests that continual learning may be a practical and efficient learning paradigm for the medical foundation model. And we hope researchers can use our empirical evidence as basement to further explore the path toward medical foundation model.

  • 8 authors
·
Mar 12, 2023

A Careful Examination of Large Behavior Models for Multitask Dexterous Manipulation

Robot manipulation has seen tremendous progress in recent years, with imitation learning policies enabling successful performance of dexterous and hard-to-model tasks. Concurrently, scaling data and model size has led to the development of capable language and vision foundation models, motivating large-scale efforts to create general-purpose robot foundation models. While these models have garnered significant enthusiasm and investment, meaningful evaluation of real-world performance remains a challenge, limiting both the pace of development and inhibiting a nuanced understanding of current capabilities. In this paper, we rigorously evaluate multitask robot manipulation policies, referred to as Large Behavior Models (LBMs), by extending the Diffusion Policy paradigm across a corpus of simulated and real-world robot data. We propose and validate an evaluation pipeline to rigorously analyze the capabilities of these models with statistical confidence. We compare against single-task baselines through blind, randomized trials in a controlled setting, using both simulation and real-world experiments. We find that multi-task pretraining makes the policies more successful and robust, and enables teaching complex new tasks more quickly, using a fraction of the data when compared to single-task baselines. Moreover, performance predictably increases as pretraining scale and diversity grows. Project page: https://toyotaresearchinstitute.github.io/lbm1/

  • 82 authors
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Jul 7

Towards Responsible AI in the Era of ChatGPT: A Reference Architecture for Designing Foundation Model-based AI Systems

The release of ChatGPT, Bard, and other large language model (LLM)-based chatbots has drawn huge attention on foundations models worldwide. There is a growing trend that foundation models will serve as the fundamental building blocks for most of the future AI systems. However, incorporating foundation models in AI systems raises significant concerns about responsible AI due to their black box nature and rapidly advancing super-intelligence. Additionally, the foundation model's growing capabilities can eventually absorb the other components of AI systems, introducing the moving boundary and interface evolution challenges in architecture design. To address these challenges, this paper proposes a pattern-oriented responsible-AI-by-design reference architecture for designing foundation model-based AI systems. Specially, the paper first presents an architecture evolution of AI systems in the era of foundation models, from "foundation-model-as-a-connector" to "foundation-model-as-a-monolithic architecture". The paper then identifies the key design decision points and proposes a pattern-oriented reference architecture to provide reusable responsible-AI-by-design architectural solutions to address the new architecture evolution and responsible AI challenges. The patterns can be embedded as product features of foundation model-based AI systems and can enable organisations to capitalise on the potential of foundation models while minimising associated risks.

  • 5 authors
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Apr 13, 2023

An Interdisciplinary Comparison of Sequence Modeling Methods for Next-Element Prediction

Data of sequential nature arise in many application domains in forms of, e.g. textual data, DNA sequences, and software execution traces. Different research disciplines have developed methods to learn sequence models from such datasets: (i) in the machine learning field methods such as (hidden) Markov models and recurrent neural networks have been developed and successfully applied to a wide-range of tasks, (ii) in process mining process discovery techniques aim to generate human-interpretable descriptive models, and (iii) in the grammar inference field the focus is on finding descriptive models in the form of formal grammars. Despite their different focuses, these fields share a common goal - learning a model that accurately describes the behavior in the underlying data. Those sequence models are generative, i.e, they can predict what elements are likely to occur after a given unfinished sequence. So far, these fields have developed mainly in isolation from each other and no comparison exists. This paper presents an interdisciplinary experimental evaluation that compares sequence modeling techniques on the task of next-element prediction on four real-life sequence datasets. The results indicate that machine learning techniques that generally have no aim at interpretability in terms of accuracy outperform techniques from the process mining and grammar inference fields that aim to yield interpretable models.

  • 3 authors
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Oct 31, 2018

Chain-of-Agents: End-to-End Agent Foundation Models via Multi-Agent Distillation and Agentic RL

Recent advances in large language models (LLMs) and multi-agent systems have demonstrated remarkable capabilities in complex problem-solving tasks such as deep research, vibe coding, and mathematical reasoning. However, most existing multi-agent systems are built upon manual prompt/workflow engineering with sophisticated agent frameworks, making them computationally inefficient, less capable, and can not benefit from data-centric learning. In this work, we introduce Chain-of-Agents (CoA), a novel paradigm of LLM reasoning that enables native end-to-end complex problem-solving in the same way as a multi-agent system (i.e., multi-turn problem solving with multiple tools and multiple agents) within one model. In chain-of-agents problem-solving, the model dynamically activates different tool agents and role-playing agents to simulate multi-agent collaboration in an end-to-end fashion. To elicit end-to-end chain-of-agents problem-solving abilities in LLMs, we introduce a multi-agent distillation framework to distill state-of-the-art multi-agent systems into chain-of-agents trajectories for agentic supervised fine-tuning. We then use agentic reinforcement learning on verifiable agentic tasks to further improve the models' capabilities on chain-of-agents problem solving. We call the resulting models Agent Foundation Models (AFMs). Our empirical studies demonstrate that AFM establishes new state-of-the-art performance across diverse benchmarks in both web agent and code agent settings. We make the entire research, including the model weights, code for training and evaluation, and the training data, fully open-sourced, which offers a solid starting point for future research on agent models and agentic RL.

Large-Scale Multi-omic Biosequence Transformers for Modeling Peptide-Nucleotide Interactions

The transformer architecture has revolutionized bioinformatics and driven progress in the understanding and prediction of the properties of biomolecules. Almost all research on large-scale biosequence transformers has focused on one domain at a time (single-omic), usually nucleotides or peptides. These models have seen incredible success in downstream tasks in each domain and have achieved particularly noteworthy breakthroughs in sequences of peptides and structural modeling. However, these single-omic models are naturally incapable of modeling multi-omic tasks, one of the most biologically critical being nucleotide-peptide interactions. We present our work training the first multi-omic nucleotide-peptide foundation models. We show that these multi-omic models (MOMs) can learn joint representations between various single-omic distributions that are emergently consistent with the Central Dogma of molecular biology, despite only being trained on unlabeled biosequences. We further demonstrate that MOMs can be fine-tuned to achieve state-of-the-art results on peptide-nucleotide interaction tasks, namely predicting the change in Gibbs free energy ({\Delta}G) of the binding interaction between a given oligonucleotide and peptide, as well as the effect on this binding interaction due to mutations in the oligonucleotide sequence ({\Delta}{\Delta}G). Remarkably, we show that multi-omic biosequence transformers emergently learn useful structural information without any prior structural training, allowing us to predict which peptide residues are most involved in the peptide-nucleotide binding interaction. Lastly, we provide evidence that multi-omic biosequence models are non-inferior to foundation models trained on single-omics distributions, suggesting a more generalized or foundational approach to building these models.

  • 5 authors
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Aug 28, 2024 1

BioinspiredLLM: Conversational Large Language Model for the Mechanics of Biological and Bio-inspired Materials

The study of biological materials and bio-inspired materials science is well established; however, surprisingly little knowledge has been systematically translated to engineering solutions. To accelerate discovery and guide insights, an open-source autoregressive transformer large language model (LLM), BioinspiredLLM, is reported. The model was finetuned with a corpus of over a thousand peer-reviewed articles in the field of structural biological and bio-inspired materials and can be prompted to recall information, assist with research tasks, and function as an engine for creativity. The model has proven that it is able to accurately recall information about biological materials and is further enhanced with enhanced reasoning ability, as well as with retrieval-augmented generation to incorporate new data during generation that can also help to traceback sources, update the knowledge base, and connect knowledge domains. BioinspiredLLM also has been shown to develop sound hypotheses regarding biological materials design and remarkably so for materials that have never been explicitly studied before. Lastly, the model showed impressive promise in collaborating with other generative artificial intelligence models in a workflow that can reshape the traditional materials design process. This collaborative generative artificial intelligence method can stimulate and enhance bio-inspired materials design workflows. Biological materials are at a critical intersection of multiple scientific fields and models like BioinspiredLLM help to connect knowledge domains.

  • 2 authors
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Sep 15, 2023

METAGENE-1: Metagenomic Foundation Model for Pandemic Monitoring

We pretrain METAGENE-1, a 7-billion-parameter autoregressive transformer model, which we refer to as a metagenomic foundation model, on a novel corpus of diverse metagenomic DNA and RNA sequences comprising over 1.5 trillion base pairs. This dataset is sourced from a large collection of human wastewater samples, processed and sequenced using deep metagenomic (next-generation) sequencing methods. Unlike genomic models that focus on individual genomes or curated sets of specific species, the aim of METAGENE-1 is to capture the full distribution of genomic information present within this wastewater, to aid in tasks relevant to pandemic monitoring and pathogen detection. We carry out byte-pair encoding (BPE) tokenization on our dataset, tailored for metagenomic sequences, and then pretrain our model. In this paper, we first detail the pretraining dataset, tokenization strategy, and model architecture, highlighting the considerations and design choices that enable the effective modeling of metagenomic data. We then show results of pretraining this model on our metagenomic dataset, providing details about our losses, system metrics, and training stability over the course of pretraining. Finally, we demonstrate the performance of METAGENE-1, which achieves state-of-the-art results on a set of genomic benchmarks and new evaluations focused on human-pathogen detection and genomic sequence embedding, showcasing its potential for public health applications in pandemic monitoring, biosurveillance, and early detection of emerging health threats.

  • 7 authors
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Jan 3 2

Towards Foundation Model for Chemical Reactor Modeling: Meta-Learning with Physics-Informed Adaptation

Developing accurate models for chemical reactors is often challenging due to the complexity of reaction kinetics and process dynamics. Traditional approaches require retraining models for each new system, limiting generalizability and efficiency. In this work, we take a step toward foundation models for chemical reactor modeling by introducing a neural network framework that generalizes across diverse reactor types and rapidly adapts to new chemical processes. Our approach leverages meta-learning to pretrain the model on a broad set of reactor dynamics, enabling efficient adaptation to unseen reactions with minimal data. To further enhance generalizability, we incorporate physics-informed fine-tuning, ensuring physically consistent adaptation to new reactor conditions. Our framework is evaluated across three integer-order fundamental reactor types - continuous stirred tank reactors, batch reactors, and plug flow reactors - demonstrating superior few-shot adaptation compared to conventional data-driven, physics-informed, and transfer learning approaches. By combining meta-learning with physics-informed adaptation, this work lays the foundation for a generalizable modeling framework, advancing the development of foundation models for chemical engineering applications. Source code is available at https://github.com/killingbear999/chemical-reactor-foundation-model.

  • 2 authors
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May 19, 2024

ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models

Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We present the ChemPile, an open dataset containing over 75 billion tokens of curated chemical data, specifically built for training and evaluating general-purpose models in the chemical sciences. The dataset mirrors the human learning journey through chemistry -- from educational foundations to specialized expertise -- spanning multiple modalities and content types including structured data in diverse chemical representations (SMILES, SELFIES, IUPAC names, InChI, molecular renderings), scientific and educational text, executable code, and chemical images. ChemPile integrates foundational knowledge (textbooks, lecture notes), specialized expertise (scientific articles and language-interfaced data), visual understanding (molecular structures, diagrams), and advanced reasoning (problem-solving traces and code) -- mirroring how human chemists develop expertise through diverse learning materials and experiences. Constructed through hundreds of hours of expert curation, the ChemPile captures both foundational concepts and domain-specific complexity. We provide standardized training, validation, and test splits, enabling robust benchmarking. ChemPile is openly released via HuggingFace with a consistent API, permissive license, and detailed documentation. We hope the ChemPile will serve as a catalyst for chemical AI, enabling the development of the next generation of chemical foundation models.

  • 15 authors
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May 18

Machine Learning Force Fields with Data Cost Aware Training

Machine learning force fields (MLFF) have been proposed to accelerate molecular dynamics (MD) simulation, which finds widespread applications in chemistry and biomedical research. Even for the most data-efficient MLFFs, reaching chemical accuracy can require hundreds of frames of force and energy labels generated by expensive quantum mechanical algorithms, which may scale as O(n^3) to O(n^7), with n proportional to the number of basis functions. To address this issue, we propose a multi-stage computational framework -- ASTEROID, which lowers the data cost of MLFFs by leveraging a combination of cheap inaccurate data and expensive accurate data. The motivation behind ASTEROID is that inaccurate data, though incurring large bias, can help capture the sophisticated structures of the underlying force field. Therefore, we first train a MLFF model on a large amount of inaccurate training data, employing a bias-aware loss function to prevent the model from overfitting tahe potential bias of this data. We then fine-tune the obtained model using a small amount of accurate training data, which preserves the knowledge learned from the inaccurate training data while significantly improving the model's accuracy. Moreover, we propose a variant of ASTEROID based on score matching for the setting where the inaccurate training data are unlabeled. Extensive experiments on MD datasets and downstream tasks validate the efficacy of ASTEROID. Our code and data are available at https://github.com/abukharin3/asteroid.

  • 7 authors
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Jun 5, 2023

BMFM-RNA: An Open Framework for Building and Evaluating Transcriptomic Foundation Models

Transcriptomic foundation models (TFMs) have recently emerged as powerful tools for analyzing gene expression in cells and tissues, supporting key tasks such as cell-type annotation, batch correction, and perturbation prediction. However, the diversity of model implementations and training strategies across recent TFMs, though promising, makes it challenging to isolate the contribution of individual design choices or evaluate their potential synergies. This hinders the field's ability to converge on best practices and limits the reproducibility of insights across studies. We present BMFM-RNA, an open-source, modular software package that unifies diverse TFM pretraining and fine-tuning objectives within a single framework. Leveraging this capability, we introduce a novel training objective, whole cell expression decoder (WCED), which captures global expression patterns using an autoencoder-like CLS bottleneck representation. In this paper, we describe the framework, supported input representations, and training objectives. We evaluated four model checkpoints pretrained on CELLxGENE using combinations of masked language modeling (MLM), WCED and multitask learning. Using the benchmarking capabilities of BMFM-RNA, we show that WCED-based models achieve performance that matches or exceeds state-of-the-art approaches like scGPT across more than a dozen datasets in both zero-shot and fine-tuning tasks. BMFM-RNA, available as part of the biomed-multi-omics project ( https://github.com/BiomedSciAI/biomed-multi-omic ), offers a reproducible foundation for systematic benchmarking and community-driven exploration of optimal TFM training strategies, enabling the development of more effective tools to leverage the latest advances in AI for understanding cell biology.

  • 12 authors
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Jun 17

Towards an AI co-scientist

Scientific discovery relies on scientists generating novel hypotheses that undergo rigorous experimental validation. To augment this process, we introduce an AI co-scientist, a multi-agent system built on Gemini 2.0. The AI co-scientist is intended to help uncover new, original knowledge and to formulate demonstrably novel research hypotheses and proposals, building upon prior evidence and aligned to scientist-provided research objectives and guidance. The system's design incorporates a generate, debate, and evolve approach to hypothesis generation, inspired by the scientific method and accelerated by scaling test-time compute. Key contributions include: (1) a multi-agent architecture with an asynchronous task execution framework for flexible compute scaling; (2) a tournament evolution process for self-improving hypotheses generation. Automated evaluations show continued benefits of test-time compute, improving hypothesis quality. While general purpose, we focus development and validation in three biomedical areas: drug repurposing, novel target discovery, and explaining mechanisms of bacterial evolution and anti-microbial resistance. For drug repurposing, the system proposes candidates with promising validation findings, including candidates for acute myeloid leukemia that show tumor inhibition in vitro at clinically applicable concentrations. For novel target discovery, the AI co-scientist proposed new epigenetic targets for liver fibrosis, validated by anti-fibrotic activity and liver cell regeneration in human hepatic organoids. Finally, the AI co-scientist recapitulated unpublished experimental results via a parallel in silico discovery of a novel gene transfer mechanism in bacterial evolution. These results, detailed in separate, co-timed reports, demonstrate the potential to augment biomedical and scientific discovery and usher an era of AI empowered scientists.

Structured State Space Models for In-Context Reinforcement Learning

Structured state space sequence (S4) models have recently achieved state-of-the-art performance on long-range sequence modeling tasks. These models also have fast inference speeds and parallelisable training, making them potentially useful in many reinforcement learning settings. We propose a modification to a variant of S4 that enables us to initialise and reset the hidden state in parallel, allowing us to tackle reinforcement learning tasks. We show that our modified architecture runs asymptotically faster than Transformers in sequence length and performs better than RNN's on a simple memory-based task. We evaluate our modified architecture on a set of partially-observable environments and find that, in practice, our model outperforms RNN's while also running over five times faster. Then, by leveraging the model's ability to handle long-range sequences, we achieve strong performance on a challenging meta-learning task in which the agent is given a randomly-sampled continuous control environment, combined with a randomly-sampled linear projection of the environment's observations and actions. Furthermore, we show the resulting model can adapt to out-of-distribution held-out tasks. Overall, the results presented in this paper show that structured state space models are fast and performant for in-context reinforcement learning tasks. We provide code at https://github.com/luchris429/popjaxrl.

  • 7 authors
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Mar 7, 2023

LoRA-FAIR: Federated LoRA Fine-Tuning with Aggregation and Initialization Refinement

Foundation models (FMs) achieve strong performance across diverse tasks with task-specific fine-tuning, yet full parameter fine-tuning is often computationally prohibitive for large models. Parameter-efficient fine-tuning (PEFT) methods like Low-Rank Adaptation (LoRA) reduce this cost by introducing low-rank matrices for tuning fewer parameters. While LoRA allows for efficient fine-tuning, it requires significant data for adaptation, making Federated Learning (FL) an appealing solution due to its privacy-preserving collaborative framework. However, combining LoRA with FL introduces two key challenges: the Server-Side LoRA Aggregation Bias, where server-side averaging of LoRA matrices diverges from the ideal global update, and the Client-Side LoRA Initialization Drift, emphasizing the need for consistent initialization across rounds. Existing approaches address these challenges individually, limiting their effectiveness. We propose LoRA-FAIR, a novel method that tackles both issues by introducing a correction term on the server while keeping the original LoRA modules, enhancing aggregation efficiency and accuracy. LoRA-FAIR maintains computational and communication efficiency, yielding superior performance over state-of-the-art methods. Experimental results on ViT and MLP-Mixer models across large-scale datasets demonstrate that LoRA-FAIR consistently achieves performance improvements in FL settings.

  • 4 authors
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Nov 22, 2024

Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets

Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled features, and codebases to manage those datasets, has hindered the development of foundation models. In this work, we present seven novel datasets categorized by size into three distinct categories: ToyMix, LargeMix and UltraLarge. These datasets push the boundaries in both the scale and the diversity of supervised labels for molecular learning. They cover nearly 100 million molecules and over 3000 sparsely defined tasks, totaling more than 13 billion individual labels of both quantum and biological nature. In comparison, our datasets contain 300 times more data points than the widely used OGB-LSC PCQM4Mv2 dataset, and 13 times more than the quantum-only QM1B dataset. In addition, to support the development of foundational models based on our proposed datasets, we present the Graphium graph machine learning library which simplifies the process of building and training molecular machine learning models for multi-task and multi-level molecular datasets. Finally, we present a range of baseline results as a starting point of multi-task and multi-level training on these datasets. Empirically, we observe that performance on low-resource biological datasets show improvement by also training on large amounts of quantum data. This indicates that there may be potential in multi-task and multi-level training of a foundation model and fine-tuning it to resource-constrained downstream tasks.

  • 34 authors
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Oct 6, 2023

Geospatial foundation models for image analysis: evaluating and enhancing NASA-IBM Prithvi's domain adaptability

Research on geospatial foundation models (GFMs) has become a trending topic in geospatial artificial intelligence (AI) research due to their potential for achieving high generalizability and domain adaptability, reducing model training costs for individual researchers. Unlike large language models, such as ChatGPT, constructing visual foundation models for image analysis, particularly in remote sensing, encountered significant challenges such as formulating diverse vision tasks into a general problem framework. This paper evaluates the recently released NASA-IBM GFM Prithvi for its predictive performance on high-level image analysis tasks across multiple benchmark datasets. Prithvi was selected because it is one of the first open-source GFMs trained on time-series of high-resolution remote sensing imagery. A series of experiments were designed to assess Prithvi's performance as compared to other pre-trained task-specific AI models in geospatial image analysis. New strategies, including band adaptation, multi-scale feature generation, and fine-tuning techniques, are introduced and integrated into an image analysis pipeline to enhance Prithvi's domain adaptation capability and improve model performance. In-depth analyses reveal Prithvi's strengths and weaknesses, offering insights for both improving Prithvi and developing future visual foundation models for geospatial tasks.

  • 3 authors
·
Aug 31, 2024

AutoTimes: Autoregressive Time Series Forecasters via Large Language Models

Foundation models of time series have not been fully developed due to the limited availability of time series corpora and the underexploration of scalable pre-training. Based on the similar sequential formulation of time series and natural language, increasing research demonstrates the feasibility of leveraging large language models (LLM) for time series. Nevertheless, the inherent autoregressive property and decoder-only architecture of LLMs have not been fully considered, resulting in insufficient utilization of LLM abilities. To fully revitalize the general-purpose token transition and multi-step generation capability of large language models, we propose AutoTimes to repurpose LLMs as autoregressive time series forecasters, which projects time series into the embedding space of language tokens and autoregressively generates future predictions with arbitrary lengths. Compatible with any decoder-only LLMs, the consequent forecaster exhibits the flexibility of the lookback length and scalability with larger LLMs. Further, we formulate time series as prompts, extending the context for prediction beyond the lookback window, termed in-context forecasting. By introducing LLM-embedded textual timestamps, AutoTimes can utilize chronological information to align multivariate time series. Empirically, AutoTimes achieves state-of-the-art with 0.1% trainable parameters and over 5times training/inference speedup compared to advanced LLM-based forecasters. Code is available at this repository: https://github.com/thuml/AutoTimes.

  • 5 authors
·
Feb 4, 2024

Generative Pretrained Autoregressive Transformer Graph Neural Network applied to the Analysis and Discovery of Novel Proteins

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional architectures in a causal multi-headed graph mechanism, to realize a generative pretrained model. The model is applied to predict secondary structure content (per-residue level and overall content), protein solubility, and sequencing tasks. Further trained on inverse tasks, the model is rendered capable of designing proteins with these properties as target features. The model is formulated as a general framework, completely prompt-based, and can be adapted for a variety of downstream tasks. We find that adding additional tasks yields emergent synergies that the model exploits in improving overall performance, beyond what would be possible by training a model on each dataset alone. Case studies are presented to validate the method, yielding protein designs specifically focused on structural proteins, but also exploring the applicability in the design of soluble, antimicrobial biomaterials. While our model is trained to ultimately perform 8 distinct tasks, with available datasets it can be extended to solve additional problems. In a broader sense, this work illustrates a form of multiscale modeling that relates a set of ultimate building blocks (here, byte-level utf8 characters) to complex output. This materiomic scheme captures complex emergent relationships between universal building block and resulting properties via a synergizing learning capacity to express a set of potentialities embedded in the knowledge used in training, via the interplay of universality and diversity.

  • 1 authors
·
May 7, 2023

Endowing Protein Language Models with Structural Knowledge

Understanding the relationships between protein sequence, structure and function is a long-standing biological challenge with manifold implications from drug design to our understanding of evolution. Recently, protein language models have emerged as the preferred method for this challenge, thanks to their ability to harness large sequence databases. Yet, their reliance on expansive sequence data and parameter sets limits their flexibility and practicality in real-world scenarios. Concurrently, the recent surge in computationally predicted protein structures unlocks new opportunities in protein representation learning. While promising, the computational burden carried by such complex data still hinders widely-adopted practical applications. To address these limitations, we introduce a novel framework that enhances protein language models by integrating protein structural data. Drawing from recent advances in graph transformers, our approach refines the self-attention mechanisms of pretrained language transformers by integrating structural information with structure extractor modules. This refined model, termed Protein Structure Transformer (PST), is further pretrained on a small protein structure database, using the same masked language modeling objective as traditional protein language models. Empirical evaluations of PST demonstrate its superior parameter efficiency relative to protein language models, despite being pretrained on a dataset comprising only 542K structures. Notably, PST consistently outperforms the state-of-the-art foundation model for protein sequences, ESM-2, setting a new benchmark in protein function prediction. Our findings underscore the potential of integrating structural information into protein language models, paving the way for more effective and efficient protein modeling Code and pretrained models are available at https://github.com/BorgwardtLab/PST.

  • 5 authors
·
Jan 26, 2024

Foundation Models for Music: A Survey

In recent years, foundation models (FMs) such as large language models (LLMs) and latent diffusion models (LDMs) have profoundly impacted diverse sectors, including music. This comprehensive review examines state-of-the-art (SOTA) pre-trained models and foundation models in music, spanning from representation learning, generative learning and multimodal learning. We first contextualise the significance of music in various industries and trace the evolution of AI in music. By delineating the modalities targeted by foundation models, we discover many of the music representations are underexplored in FM development. Then, emphasis is placed on the lack of versatility of previous methods on diverse music applications, along with the potential of FMs in music understanding, generation and medical application. By comprehensively exploring the details of the model pre-training paradigm, architectural choices, tokenisation, finetuning methodologies and controllability, we emphasise the important topics that should have been well explored, like instruction tuning and in-context learning, scaling law and emergent ability, as well as long-sequence modelling etc. A dedicated section presents insights into music agents, accompanied by a thorough analysis of datasets and evaluations essential for pre-training and downstream tasks. Finally, by underscoring the vital importance of ethical considerations, we advocate that following research on FM for music should focus more on such issues as interpretability, transparency, human responsibility, and copyright issues. The paper offers insights into future challenges and trends on FMs for music, aiming to shape the trajectory of human-AI collaboration in the music realm.

  • 43 authors
·
Aug 26, 2024 2

SciGLM: Training Scientific Language Models with Self-Reflective Instruction Annotation and Tuning

sec:abstract Large Language Models (LLMs) have shown promise in assisting scientific discovery. However, such applications are currently limited by LLMs' deficiencies in understanding intricate scientific concepts, deriving symbolic equations, and solving advanced numerical calculations. To bridge these gaps, we introduce SciGLM, a suite of scientific language models able to conduct college-level scientific reasoning. Central to our approach is a novel self-reflective instruction annotation framework to address the data scarcity challenge in the science domain. This framework leverages existing LLMs to generate step-by-step reasoning for unlabelled scientific questions, followed by a process of self-reflective critic-and-revise. Applying this framework, we curated SciInstruct, a diverse and high-quality dataset encompassing mathematics, physics, chemistry, and formal proofs. We fine-tuned the ChatGLM family of language models with SciInstruct, enhancing their capabilities in scientific and mathematical reasoning. Remarkably, SciGLM consistently improves both the base model (ChatGLM3-6B-Base) and larger-scale models (12B and 32B), without sacrificing the language understanding capabilities of the base model. This makes SciGLM a suitable foundational model to facilitate diverse scientific discovery tasks. For the benefit of the wider research community, we release SciInstruct, SciGLM, alongside a self-reflective framework and fine-tuning code at https://github.com/THUDM/SciGLM.

  • 9 authors
·
Jan 15, 2024

Towards Generalist Robots: A Promising Paradigm via Generative Simulation

This document serves as a position paper that outlines the authors' vision for a potential pathway towards generalist robots. The purpose of this document is to share the excitement of the authors with the community and highlight a promising research direction in robotics and AI. The authors believe the proposed paradigm is a feasible path towards accomplishing the long-standing goal of robotics research: deploying robots, or embodied AI agents more broadly, in various non-factory real-world settings to perform diverse tasks. This document presents a specific idea for mining knowledge in the latest large-scale foundation models for robotics research. Instead of directly using or adapting these models to produce low-level policies and actions, it advocates for a fully automated generative pipeline (termed as generative simulation), which uses these models to generate diversified tasks, scenes and training supervisions at scale, thereby scaling up low-level skill learning and ultimately leading to a foundation model for robotics that empowers generalist robots. The authors are actively pursuing this direction, but in the meantime, they recognize that the ambitious goal of building generalist robots with large-scale policy training demands significant resources such as computing power and hardware, and research groups in academia alone may face severe resource constraints in implementing the entire vision. Therefore, the authors believe sharing their thoughts at this early stage could foster discussions, attract interest towards the proposed pathway and related topics from industry groups, and potentially spur significant technical advancements in the field.

  • 6 authors
·
May 16, 2023

MarS: a Financial Market Simulation Engine Powered by Generative Foundation Model

Generative models aim to simulate realistic effects of various actions across different contexts, from text generation to visual effects. Despite significant efforts to build real-world simulators, the application of generative models to virtual worlds, like financial markets, remains under-explored. In financial markets, generative models can simulate complex market effects of participants with various behaviors, enabling interaction under different market conditions, and training strategies without financial risk. This simulation relies on the finest structured data in financial market like orders thus building the finest realistic simulation. We propose Large Market Model (LMM), an order-level generative foundation model, for financial market simulation, akin to language modeling in the digital world. Our financial Market Simulation engine (MarS), powered by LMM, addresses the domain-specific need for realistic, interactive and controllable order generation. Key observations include LMM's strong scalability across data size and model complexity, and MarS's robust and practicable realism in controlled generation with market impact. We showcase MarS as a forecast tool, detection system, analysis platform, and agent training environment, thus demonstrating MarS's "paradigm shift" potential for a variety of financial applications. We release the code of MarS at https://github.com/microsoft/MarS/.

  • 7 authors
·
Sep 4, 2024 1

SciArena: An Open Evaluation Platform for Foundation Models in Scientific Literature Tasks

We present SciArena, an open and collaborative platform for evaluating foundation models on scientific literature tasks. Unlike traditional benchmarks for scientific literature understanding and synthesis, SciArena engages the research community directly, following the Chatbot Arena evaluation approach of community voting on model comparisons. By leveraging collective intelligence, SciArena offers a community-driven evaluation of model performance on open-ended scientific tasks that demand literature-grounded, long-form responses. The platform currently supports 23 open-source and proprietary foundation models and has collected over 13,000 votes from trusted researchers across diverse scientific domains. We analyze the data collected so far and confirm that the submitted questions are diverse, aligned with real-world literature needs, and that participating researchers demonstrate strong self-consistency and inter-annotator agreement in their evaluations. We discuss the results and insights based on the model ranking leaderboard. To further promote research in building model-based automated evaluation systems for literature tasks, we release SciArena-Eval, a meta-evaluation benchmark based on our collected preference data. The benchmark measures the accuracy of models in judging answer quality by comparing their pairwise assessments with human votes. Our experiments highlight the benchmark's challenges and emphasize the need for more reliable automated evaluation methods.

Real-Time Prediction of Gas Flow Dynamics in Diesel Engines using a Deep Neural Operator Framework

We develop a data-driven deep neural operator framework to approximate multiple output states for a diesel engine and generate real-time predictions with reasonable accuracy. As emission norms become more stringent, the need for fast and accurate models that enable analysis of system behavior have become an essential requirement for system development. The fast transient processes involved in the operation of a combustion engine make it difficult to develop accurate physics-based models for such systems. As an alternative to physics based models, we develop an operator-based regression model (DeepONet) to learn the relevant output states for a mean-value gas flow engine model using the engine operating conditions as input variables. We have adopted a mean-value model as a benchmark for comparison, simulated using Simulink. The developed approach necessitates using the initial conditions of the output states to predict the accurate sequence over the temporal domain. To this end, a sequence-to-sequence approach is embedded into the proposed framework. The accuracy of the model is evaluated by comparing the prediction output to ground truth generated from Simulink model. The maximum mathcal L_2 relative error observed was approximately 6.5%. The sensitivity of the DeepONet model is evaluated under simulated noise conditions and the model shows relatively low sensitivity to noise. The uncertainty in model prediction is further assessed by using a mean ensemble approach. The worst-case error at the (mu + 2sigma) boundary was found to be 12%. The proposed framework provides the ability to predict output states in real-time and enables data-driven learning of complex input-output operator mapping. As a result, this model can be applied during initial development stages, where accurate models may not be available.

  • 4 authors
·
Apr 2, 2023

Towards Robust Foundation Models for Digital Pathology

Biomedical Foundation Models (FMs) are rapidly transforming AI-enabled healthcare research and entering clinical validation. However, their susceptibility to learning non-biological technical features -- including variations in surgical/endoscopic techniques, laboratory procedures, and scanner hardware -- poses risks for clinical deployment. We present the first systematic investigation of pathology FM robustness to non-biological features. Our work (i) introduces measures to quantify FM robustness, (ii) demonstrates the consequences of limited robustness, and (iii) proposes a framework for FM robustification to mitigate these issues. Specifically, we developed PathoROB, a robustness benchmark with three novel metrics, including the robustness index, and four datasets covering 28 biological classes from 34 medical centers. Our experiments reveal robustness deficits across all 20 evaluated FMs, and substantial robustness differences between them. We found that non-robust FM representations can cause major diagnostic downstream errors and clinical blunders that prevent safe clinical adoption. Using more robust FMs and post-hoc robustification considerably reduced (but did not yet eliminate) the risk of such errors. This work establishes that robustness evaluation is essential for validating pathology FMs before clinical adoption and demonstrates that future FM development must integrate robustness as a core design principle. PathoROB provides a blueprint for assessing robustness across biomedical domains, guiding FM improvement efforts towards more robust, representative, and clinically deployable AI systems that prioritize biological information over technical artifacts.

  • 12 authors
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Jul 22

Generating Novel, Designable, and Diverse Protein Structures by Equivariantly Diffusing Oriented Residue Clouds

Proteins power a vast array of functional processes in living cells. The capability to create new proteins with designed structures and functions would thus enable the engineering of cellular behavior and development of protein-based therapeutics and materials. Structure-based protein design aims to find structures that are designable (can be realized by a protein sequence), novel (have dissimilar geometry from natural proteins), and diverse (span a wide range of geometries). While advances in protein structure prediction have made it possible to predict structures of novel protein sequences, the combinatorially large space of sequences and structures limits the practicality of search-based methods. Generative models provide a compelling alternative, by implicitly learning the low-dimensional structure of complex data distributions. Here, we leverage recent advances in denoising diffusion probabilistic models and equivariant neural networks to develop Genie, a generative model of protein structures that performs discrete-time diffusion using a cloud of oriented reference frames in 3D space. Through in silico evaluations, we demonstrate that Genie generates protein backbones that are more designable, novel, and diverse than existing models. This indicates that Genie is capturing key aspects of the distribution of protein structure space and facilitates protein design with high success rates. Code for generating new proteins and training new versions of Genie is available at https://github.com/aqlaboratory/genie.

  • 2 authors
·
Jan 29, 2023

On Realization of Intelligent Decision-Making in the Real World: A Foundation Decision Model Perspective

The pervasive uncertainty and dynamic nature of real-world environments present significant challenges for the widespread implementation of machine-driven Intelligent Decision-Making (IDM) systems. Consequently, IDM should possess the ability to continuously acquire new skills and effectively generalize across a broad range of applications. The advancement of Artificial General Intelligence (AGI) that transcends task and application boundaries is critical for enhancing IDM. Recent studies have extensively investigated the Transformer neural architecture as a foundational model for various tasks, including computer vision, natural language processing, and reinforcement learning. We propose that a Foundation Decision Model (FDM) can be developed by formulating diverse decision-making tasks as sequence decoding tasks using the Transformer architecture, offering a promising solution for expanding IDM applications in complex real-world situations. In this paper, we discuss the efficiency and generalization improvements offered by a foundation decision model for IDM and explore its potential applications in multi-agent game AI, production scheduling, and robotics tasks. Lastly, we present a case study demonstrating our FDM implementation, DigitalBrain (DB1) with 1.3 billion parameters, achieving human-level performance in 870 tasks, such as text generation, image captioning, video game playing, robotic control, and traveling salesman problems. As a foundation decision model, DB1 represents an initial step toward more autonomous and efficient real-world IDM applications.

  • 10 authors
·
Dec 24, 2022

A Comprehensive Survey of Self-Evolving AI Agents: A New Paradigm Bridging Foundation Models and Lifelong Agentic Systems

Recent advances in large language models have sparked growing interest in AI agents capable of solving complex, real-world tasks. However, most existing agent systems rely on manually crafted configurations that remain static after deployment, limiting their ability to adapt to dynamic and evolving environments. To this end, recent research has explored agent evolution techniques that aim to automatically enhance agent systems based on interaction data and environmental feedback. This emerging direction lays the foundation for self-evolving AI agents, which bridge the static capabilities of foundation models with the continuous adaptability required by lifelong agentic systems. In this survey, we provide a comprehensive review of existing techniques for self-evolving agentic systems. Specifically, we first introduce a unified conceptual framework that abstracts the feedback loop underlying the design of self-evolving agentic systems. The framework highlights four key components: System Inputs, Agent System, Environment, and Optimisers, serving as a foundation for understanding and comparing different strategies. Based on this framework, we systematically review a wide range of self-evolving techniques that target different components of the agent system. We also investigate domain-specific evolution strategies developed for specialised fields such as biomedicine, programming, and finance, where optimisation objectives are tightly coupled with domain constraints. In addition, we provide a dedicated discussion on the evaluation, safety, and ethical considerations for self-evolving agentic systems, which are critical to ensuring their effectiveness and reliability. This survey aims to provide researchers and practitioners with a systematic understanding of self-evolving AI agents, laying the foundation for the development of more adaptive, autonomous, and lifelong agentic systems.

  • 15 authors
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Aug 10 2

BioAnalyst: A Foundation Model for Biodiversity

The accelerating loss of biodiversity presents critical challenges for ecological research and conservation strategies. The preservation of biodiversity is paramount for maintaining ecological balance and ensuring the sustainability of ecosystems. However, biodiversity faces numerous threats, including habitat loss, climate change, and the proliferation of invasive species. Addressing these and other ecology-related challenges, both at local and global scales, requires comprehensive monitoring, predictive and conservation planning capabilities. Artificial Intelligence (AI) Foundation Models (FMs) have gained significant momentum in numerous scientific domains by leveraging vast datasets to learn general-purpose representations adaptable to various downstream tasks. This paradigm holds immense promise for biodiversity conservation. In response, we introduce BioAnalyst, the first Foundation Model tailored for biodiversity analysis and conservation planning. BioAnalyst employs a transformer-based architecture, pre-trained on extensive multi-modal datasets encompassing species occurrence records, remote sensing indicators, climate and environmental variables. BioAnalyst is designed for adaptability, allowing for fine-tuning of a range of downstream tasks, such as species distribution modelling, habitat suitability assessments, invasive species detection, and population trend forecasting. We evaluate the model's performance on two downstream use cases, demonstrating its generalisability compared to existing methods, particularly in data-scarce scenarios for two distinct use-cases, establishing a new accuracy baseline for ecological forecasting. By openly releasing BioAnalyst and its fine-tuning workflows to the scientific community, we aim to foster collaborative efforts in biodiversity modelling and advance AI-driven solutions to pressing ecological challenges.

  • 7 authors
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Jul 11

DNABERT-S: Learning Species-Aware DNA Embedding with Genome Foundation Models

Effective DNA embedding remains crucial in genomic analysis, particularly in scenarios lacking labeled data for model fine-tuning, despite the significant advancements in genome foundation models. A prime example is metagenomics binning, a critical process in microbiome research that aims to group DNA sequences by their species from a complex mixture of DNA sequences derived from potentially thousands of distinct, often uncharacterized species. To fill the lack of effective DNA embedding models, we introduce DNABERT-S, a genome foundation model that specializes in creating species-aware DNA embeddings. To encourage effective embeddings to error-prone long-read DNA sequences, we introduce Manifold Instance Mixup (MI-Mix), a contrastive objective that mixes the hidden representations of DNA sequences at randomly selected layers and trains the model to recognize and differentiate these mixed proportions at the output layer. We further enhance it with the proposed Curriculum Contrastive Learning (C^2LR) strategy. Empirical results on 18 diverse datasets showed DNABERT-S's remarkable performance. It outperforms the top baseline's performance in 10-shot species classification with just a 2-shot training while doubling the Adjusted Rand Index (ARI) in species clustering and substantially increasing the number of correctly identified species in metagenomics binning. The code, data, and pre-trained model are publicly available at https://github.com/Zhihan1996/DNABERT_S.

  • 8 authors
·
Feb 13, 2024

Polymorphic Combinatorial Frameworks (PCF): Guiding the Design of Mathematically-Grounded, Adaptive AI Agents

The Polymorphic Combinatorial Framework (PCF) leverages Large Language Models (LLMs) and mathematical frameworks to guide the meta-prompt enabled design of solution spaces and adaptive AI agents for complex, dynamic environments. Unlike static agent architectures, PCF enables real-time parameter reconfiguration through mathematically-grounded combinatorial spaces, allowing agents to adapt their core behavioral traits dynamically. Grounded in combinatorial logic, topos theory, and rough fuzzy set theory, PCF defines a multidimensional SPARK parameter space (Skills, Personalities, Approaches, Resources, Knowledge) to capture agent behaviors. This paper demonstrates how LLMs can parameterize complex spaces and estimate likely parameter values/variabilities. Using PCF, we parameterized mock caf\'e domains (five levels of complexity), estimated variables/variabilities, and conducted over 1.25 million Monte Carlo simulations. The results revealed trends in agent adaptability and performance across the five complexity tiers, with diminishing returns at higher complexity levels highlighting thresholds for scalable designs. PCF enables the generation of optimized agent configurations for specific scenarios while maintaining logical consistency. This framework supports scalable, dynamic, explainable, and ethical AI applications in domains like customer service, healthcare, robotics, and collaborative systems, paving the way for adaptable and cooperative next-generation polymorphic agents.

  • 3 authors
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Aug 3

An Electrocardiogram Foundation Model Built on over 10 Million Recordings with External Evaluation across Multiple Domains

Artificial intelligence (AI) has demonstrated significant potential in ECG analysis and cardiovascular disease assessment. Recently, foundation models have played a remarkable role in advancing medical AI. The development of an ECG foundation model holds the promise of elevating AI-ECG research to new heights. However, building such a model faces several challenges, including insufficient database sample sizes and inadequate generalization across multiple domains. Additionally, there is a notable performance gap between single-lead and multi-lead ECG analyses. We introduced an ECG Foundation Model (ECGFounder), a general-purpose model that leverages real-world ECG annotations from cardiology experts to broaden the diagnostic capabilities of ECG analysis. ECGFounder was trained on over 10 million ECGs with 150 label categories from the Harvard-Emory ECG Database, enabling comprehensive cardiovascular disease diagnosis through ECG analysis. The model is designed to be both an effective out-of-the-box solution, and a to be fine-tunable for downstream tasks, maximizing usability. Importantly, we extended its application to lower rank ECGs, and arbitrary single-lead ECGs in particular. ECGFounder is applicable to supporting various downstream tasks in mobile monitoring scenarios. Experimental results demonstrate that ECGFounder achieves expert-level performance on internal validation sets, with AUROC exceeding 0.95 for eighty diagnoses. It also shows strong classification performance and generalization across various diagnoses on external validation sets. When fine-tuned, ECGFounder outperforms baseline models in demographic analysis, clinical event detection, and cross-modality cardiac rhythm diagnosis. The trained model and data will be publicly released upon publication through the bdsp.io. Our code is available at https://github.com/bdsp-core/ECGFounder

  • 9 authors
·
Oct 5, 2024

Generating a Low-code Complete Workflow via Task Decomposition and RAG

AI technologies are moving rapidly from research to production. With the popularity of Foundation Models (FMs) that generate text, images, and video, AI-based systems are increasing their complexity. Compared to traditional AI-based software, systems employing FMs, or GenAI-based systems, are more difficult to design due to their scale and versatility. This makes it necessary to document best practices, known as design patterns in software engineering, that can be used across GenAI applications. Our first contribution is to formalize two techniques, Task Decomposition and Retrieval-Augmented Generation (RAG), as design patterns for GenAI-based systems. We discuss their trade-offs in terms of software quality attributes and comment on alternative approaches. We recommend to AI practitioners to consider these techniques not only from a scientific perspective but also from the standpoint of desired engineering properties such as flexibility, maintainability, safety, and security. As a second contribution, we describe our industry experience applying Task Decomposition and RAG to build a complex real-world GenAI application for enterprise users: Workflow Generation. The task of generating workflows entails generating a specific plan using data from the system environment, taking as input a user requirement. As these two patterns affect the entire AI development cycle, we explain how they impacted the dataset creation, model training, model evaluation, and deployment phases.

ServiceNow-AI ServiceNow-AI
·
Nov 29, 2024 2

How Abilities in Large Language Models are Affected by Supervised Fine-tuning Data Composition

Large language models (LLMs) with enormous pre-training tokens and parameter amounts emerge abilities, including math reasoning, code generation, and instruction following. These abilities are further enhanced by supervised fine-tuning (SFT). The open-source community has studied on ad-hoc SFT for each ability, while proprietary LLMs are versatile for all abilities. It is important to investigate how to unlock them with multiple abilities via SFT. In this study, we specifically focus on the data composition between mathematical reasoning, code generation, and general human-aligning abilities during SFT. From a scaling perspective, we investigate the relationship between model abilities and various factors including data amounts, data composition ratio, model parameters, and SFT strategies. Our experiments reveal that different abilities exhibit different scaling patterns, and larger models generally show superior performance with the same amount of data. Mathematical reasoning and code generation improve as data amounts increase consistently, while the general ability is enhanced with about a thousand samples and improves slowly. We find data composition results in various abilities improvements with low data amounts, while conflicts of abilities with high data amounts. Our experiments further show that composition data amount impacts performance, while the influence of composition ratio is insignificant. Regarding the SFT strategies, we evaluate sequential learning multiple abilities are prone to catastrophic forgetting. Our proposed Dual-stage Mixed Fine-tuning (DMT) strategy learns specialized abilities first and then learns general abilities with a small amount of specialized data to prevent forgetting, offering a promising solution to learn multiple abilities with different scaling patterns.

  • 10 authors
·
Oct 9, 2023

OctoThinker: Mid-training Incentivizes Reinforcement Learning Scaling

Different base language model families, such as Llama and Qwen, exhibit divergent behaviors during post-training with reinforcement learning (RL), especially on reasoning-intensive tasks. What makes a base language model suitable for reinforcement learning? Gaining deeper insight into this question is essential for developing RL-scalable foundation models of the next generation. In this work, we investigate how mid-training strategies shape RL dynamics, focusing on two representative model families: Qwen and Llama. Our study reveals that (1) high-quality mathematical corpora, such as MegaMath-Web-Pro, significantly improve both base model and RL performance, while existing alternatives (e.g., FineMath-4plus) fail to do so; (2) further adding QA-style data, particularly long chain-of-thought (CoT) reasoning examples, enhances RL outcomes, and instruction data further unlocks this effect; (3) while long-CoT improves reasoning depth, it can also induce verbosity of model responses and unstability of RL training, underscoring the importance of data formatting; (4) scaling mid-training consistently leads to stronger downstream RL performance. Building on these insights, we introduce a two-stage mid-training strategy, Stable-then-Decay, in which base models are first trained on 200B tokens with a constant learning rate, followed by 20B tokens across three CoT-focused branches with learning rate decay. This yields OctoThinker, a family of models demonstrating strong RL compatibility and closing the performance gap with more RL-friendly model families, i.e., Qwen. We hope our work will help shape pre-training strategies for foundation models in the RL era. To support further research, we release our open-source models along with a curated math reasoning-intensive corpus of over 70 billion tokens (i.e., MegaMath-Web-Pro-Max).

  • 4 authors
·
Jun 25 1

PoET: A generative model of protein families as sequences-of-sequences

Generative protein language models are a natural way to design new proteins with desired functions. However, current models are either difficult to direct to produce a protein from a specific family of interest, or must be trained on a large multiple sequence alignment (MSA) from the specific family of interest, making them unable to benefit from transfer learning across families. To address this, we propose Protein Evolutionary Transformer (PoET), an autoregressive generative model of whole protein families that learns to generate sets of related proteins as sequences-of-sequences across tens of millions of natural protein sequence clusters. PoET can be used as a retrieval-augmented language model to generate and score arbitrary modifications conditioned on any protein family of interest, and can extrapolate from short context lengths to generalize well even for small families. This is enabled by a unique Transformer layer; we model tokens sequentially within sequences while attending between sequences order invariantly, allowing PoET to scale to context lengths beyond those used during training. In extensive experiments on deep mutational scanning datasets, we show that PoET outperforms existing protein language models and evolutionary sequence models for variant function prediction across proteins of all MSA depths. We also demonstrate PoET's ability to controllably generate new protein sequences.

  • 2 authors
·
Jun 9, 2023

An Empirical Study of Testing Practices in Open Source AI Agent Frameworks and Agentic Applications

Foundation model (FM)-based AI agents are rapidly gaining adoption across diverse domains, but their inherent non-determinism and non-reproducibility pose testing and quality assurance challenges. While recent benchmarks provide task-level evaluations, there is limited understanding of how developers verify the internal correctness of these agents during development. To address this gap, we conduct the first large-scale empirical study of testing practices in the AI agent ecosystem, analyzing 39 open-source agent frameworks and 439 agentic applications. We identify ten distinct testing patterns and find that novel, agent-specific methods like DeepEval are seldom used (around 1%), while traditional patterns like negative and membership testing are widely adapted to manage FM uncertainty. By mapping these patterns to canonical architectural components of agent frameworks and agentic applications, we uncover a fundamental inversion of testing effort: deterministic components like Resource Artifacts (tools) and Coordination Artifacts (workflows) consume over 70% of testing effort, while the FM-based Plan Body receives less than 5%. Crucially, this reveals a critical blind spot, as the Trigger component (prompts) remains neglected, appearing in around 1% of all tests. Our findings offer the first empirical testing baseline in FM-based agent frameworks and agentic applications, revealing a rational but incomplete adaptation to non-determinism. To address it, framework developers should improve support for novel testing methods, application developers must adopt prompt regression testing, and researchers should explore barriers to adoption. Strengthening these practices is vital for building more robust and dependable AI agents.

  • 6 authors
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Sep 23 2

VISTA3D: A Unified Segmentation Foundation Model For 3D Medical Imaging

Foundation models for interactive segmentation in 2D natural images and videos have sparked significant interest in building 3D foundation models for medical imaging. However, the domain gaps and clinical use cases for 3D medical imaging require a dedicated model that diverges from existing 2D solutions. Specifically, such foundation models should support a full workflow that can actually reduce human effort. Treating 3D medical images as sequences of 2D slices and reusing interactive 2D foundation models seems straightforward, but 2D annotation is too time-consuming for 3D tasks. Moreover, for large cohort analysis, it's the highly accurate automatic segmentation models that reduce the most human effort. However, these models lack support for interactive corrections and lack zero-shot ability for novel structures, which is a key feature of "foundation". While reusing pre-trained 2D backbones in 3D enhances zero-shot potential, their performance on complex 3D structures still lags behind leading 3D models. To address these issues, we present VISTA3D, Versatile Imaging SegmenTation and Annotation model, that targets to solve all these challenges and requirements with one unified foundation model. VISTA3D is built on top of the well-established 3D segmentation pipeline, and it is the first model to achieve state-of-the-art performance in both 3D automatic (supporting 127 classes) and 3D interactive segmentation, even when compared with top 3D expert models on large and diverse benchmarks. Additionally, VISTA3D's 3D interactive design allows efficient human correction, and a novel 3D supervoxel method that distills 2D pretrained backbones grants VISTA3D top 3D zero-shot performance. We believe the model, recipe, and insights represent a promising step towards a clinically useful 3D foundation model. Code and weights are publicly available at https://github.com/Project-MONAI/VISTA.

  • 14 authors
·
Jun 7, 2024

CellForge: Agentic Design of Virtual Cell Models

Virtual cell modeling represents an emerging frontier at the intersection of artificial intelligence and biology, aiming to predict quantities such as responses to diverse perturbations quantitatively. However, autonomously building computational models for virtual cells is challenging due to the complexity of biological systems, the heterogeneity of data modalities, and the need for domain-specific expertise across multiple disciplines. Here, we introduce CellForge, an agentic system that leverages a multi-agent framework that transforms presented biological datasets and research objectives directly into optimized computational models for virtual cells. More specifically, given only raw single-cell multi-omics data and task descriptions as input, CellForge outputs both an optimized model architecture and executable code for training virtual cell models and inference. The framework integrates three core modules: Task Analysis for presented dataset characterization and relevant literature retrieval, Method Design, where specialized agents collaboratively develop optimized modeling strategies, and Experiment Execution for automated generation of code. The agents in the Design module are separated into experts with differing perspectives and a central moderator, and have to collaboratively exchange solutions until they achieve a reasonable consensus. We demonstrate CellForge's capabilities in single-cell perturbation prediction, using six diverse datasets that encompass gene knockouts, drug treatments, and cytokine stimulations across multiple modalities. CellForge consistently outperforms task-specific state-of-the-art methods. Overall, CellForge demonstrates how iterative interaction between LLM agents with differing perspectives provides better solutions than directly addressing a modeling challenge. Our code is publicly available at https://github.com/gersteinlab/CellForge.

A Benchmark Dataset for Multimodal Prediction of Enzymatic Function Coupling DNA Sequences and Natural Language

Predicting gene function from its DNA sequence is a fundamental challenge in biology. Many deep learning models have been proposed to embed DNA sequences and predict their enzymatic function, leveraging information in public databases linking DNA sequences to an enzymatic function label. However, much of the scientific community's knowledge of biological function is not represented in these categorical labels, and is instead captured in unstructured text descriptions of mechanisms, reactions, and enzyme behavior. These descriptions are often captured alongside DNA sequences in biological databases, albeit in an unstructured manner. Deep learning of models predicting enzymatic function are likely to benefit from incorporating this multi-modal data encoding scientific knowledge of biological function. There is, however, no dataset designed for machine learning algorithms to leverage this multi-modal information. Here we propose a novel dataset and benchmark suite that enables the exploration and development of large multi-modal neural network models on gene DNA sequences and natural language descriptions of gene function. We present baseline performance on benchmarks for both unsupervised and supervised tasks that demonstrate the difficulty of this modeling objective, while demonstrating the potential benefit of incorporating multi-modal data types in function prediction compared to DNA sequences alone. Our dataset is at: https://hoarfrost-lab.github.io/BioTalk/.

  • 6 authors
·
Jul 21, 2024

GRNFormer: A Biologically-Guided Framework for Integrating Gene Regulatory Networks into RNA Foundation Models

Foundation models for single-cell RNA sequencing (scRNA-seq) have shown promising capabilities in capturing gene expression patterns. However, current approaches face critical limitations: they ignore biological prior knowledge encoded in gene regulatory relationships and fail to leverage multi-omics signals that could provide complementary regulatory insights. In this paper, we propose GRNFormer, a new framework that systematically integrates multi-scale Gene Regulatory Networks (GRNs) inferred from multi-omics data into RNA foundation model training. Our framework introduces two key innovations. First, we introduce a pipeline for constructing hierarchical GRNs that capture regulatory relationships at both cell-type-specific and cell-specific resolutions. Second, we design a structure-aware integration framework that addresses the information asymmetry in GRNs through two technical advances: (1) A graph topological adapter using multi-head cross-attention to weight regulatory relationships dynamically, and (2) a novel edge perturbation strategy that perturb GRNs with biologically-informed co-expression links to augment graph neural network training. Comprehensive experiments have been conducted on three representative downstream tasks across multiple model architectures to demonstrate the effectiveness of GRNFormer. It achieves consistent improvements over state-of-the-art (SoTA) baselines: 3.6% increase in drug response prediction correlation, 9.6% improvement in single-cell drug classification AUC, and 1.1% average gain in gene perturbation prediction accuracy.

  • 9 authors
·
Mar 3

Expanding continual few-shot learning benchmarks to include recognition of specific instances

Continual learning and few-shot learning are important frontiers in progress towards broader Machine Learning (ML) capabilities. There is a growing body of work in both, but few works combining the two. One exception is the Continual few-shot Learning (CFSL) framework of Antoniou et al. arXiv:2004.11967. In this study, we extend CFSL in two ways that capture a broader range of challenges, important for intelligent agent behaviour in real-world conditions. First, we modify CFSL to make it more comparable to standard continual learning experiments, where usually a much larger number of classes are presented. Second, we introduce an 'instance test' which requires recognition of specific instances of classes -- a capability of animal cognition that is usually neglected in ML. For an initial exploration of ML model performance under these conditions, we selected representative baseline models from the original CFSL work and added a model variant with replay. As expected, learning more classes is more difficult than the original CFSL experiments, and interestingly, the way in which image instances and classes are presented affects classification performance. Surprisingly, accuracy in the baseline instance test is comparable to other classification tasks, but poor given significant occlusion and noise. The use of replay for consolidation improves performance substantially for both types of tasks, but particularly the instance test.

  • 4 authors
·
Aug 26, 2022

Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences

Language models for biological and chemical sequences enable crucial applications such as drug discovery, protein engineering, and precision medicine. Currently, these language models are predominantly based on Transformer architectures. While Transformers have yielded impressive results, their quadratic runtime dependency on the sequence length complicates their use for long genomic sequences and in-context learning on proteins and chemical sequences. Recently, the recurrent xLSTM architecture has been shown to perform favorably compared to Transformers and modern state-space model (SSM) architectures in the natural language domain. Similar to SSMs, xLSTMs have a linear runtime dependency on the sequence length and allow for constant-memory decoding at inference time, which makes them prime candidates for modeling long-range dependencies in biological and chemical sequences. In this work, we tailor xLSTM towards these domains and propose a suite of architectural variants called Bio-xLSTM. Extensive experiments in three large domains, genomics, proteins, and chemistry, were performed to assess xLSTM's ability to model biological and chemical sequences. The results show that models based on Bio-xLSTM a) can serve as proficient generative models for DNA, protein, and chemical sequences, b) learn rich representations for those modalities, and c) can perform in-context learning for proteins and small molecules.

  • 10 authors
·
Nov 6, 2024

Innovator: Scientific Continued Pretraining with Fine-grained MoE Upcycling

A large language model (LLM) with knowledge in both scientific and general tasks is the foundation of science general intelligence. However, directly continued pretraining an LLM using science data usually leads to catastrophic forgetting, which indicates severe degradation in general ability. In this report, we present Innovator, which solves this problem by upcycling a pre-trained dense LLM into a fine-grained Mixtures-of-Experts model during continued pretraining, where different experts are expected to learn science knowledge in different disciplines, and a shared expert is utilized for general tasks. Innovator introduces a four-stage upcycle training paradigm: (1) Scientific Expert Induction on discipline-specific data, (2) Fine-grained Expert Splitting via FFN dimension decomposition, (3) Science-Aware Routing warmup, and (4) Generalist-Scientist Integration training on hybrid datasets. Such a paradigm enables knowledge in the general domain, and different scientific disciplines can be decoupled, avoiding the negative influence among knowledge in different domains. With 53.3B total parameters and 13.3B activated, Innovator extends Qwen2.5-7B using a shared general expert and 64 specialized scientific experts with 8 activated. Trained on 300B tokens with tri-level quality-controlled data, Innovator achieves 25% average improvement across 30 scientific tasks with a win rate as 70%, while retaining 99% performance in general tasks. Furthermore, Innovator-Reason, which is post-trained from Innovator for reasoning boosting, exhibits excellent reasoning performance in solving complex scientific problems with improvements over 30%.

  • 21 authors
·
Jul 24