Daily Papers

This paper introduces LLM-MARS, first technology that utilizes a Large Language Model based Artificial Intelligence for Multi-Agent Robot Systems. LLM-MARS enables dynamic dialogues between humans and robots, allowing the latter to generate behavior based on operator commands and provide informative answers to questions about their actions. LLM-MARS is built on a transformer-based Large Language Model, fine-tuned from the Falcon 7B model. We employ a multimodal approach using LoRa adapters for different tasks. The first LoRa adapter was developed by fine-tuning the base model on examples of Behavior Trees and their corresponding commands. The second LoRa adapter was developed by fine-tuning on question-answering examples. Practical trials on a multi-agent system of two robots within the Eurobot 2023 game rules demonstrate promising results. The robots achieve an average task execution accuracy of 79.28% in compound commands. With commands containing up to two tasks accuracy exceeded 90%. Evaluation confirms the system's answers on operators questions exhibit high accuracy, relevance, and informativeness. LLM-MARS and similar multi-agent robotic systems hold significant potential to revolutionize logistics, enabling autonomous exploration missions and advancing Industry 5.0.

In a compound AI system, components such as an LLM call, a retriever, a code interpreter, or tools are interconnected. The system's behavior is primarily driven by parameters such as instructions or tool definitions. Recent advancements enable end-to-end optimization of these parameters using an LLM. Notably, leveraging an LLM as an optimizer is particularly efficient because it avoids gradient computation and can generate complex code and instructions. This paper presents a survey of the principles and emerging trends in LLM-based optimization of compound AI systems. It covers archetypes of compound AI systems, approaches to LLM-based end-to-end optimization, and insights into future directions and broader impacts. Importantly, this survey uses concepts from program analysis to provide a unified view of how an LLM optimizer is prompted to optimize a compound AI system. The exhaustive list of paper is provided at https://github.com/linyuhongg/LLM-based-Optimization-of-Compound-AI-Systems.

Recent advancements in large language models (LLMs) and AI systems have led to a paradigm shift in the design and optimization of complex AI workflows. By integrating multiple components, compound AI systems have become increasingly adept at performing sophisticated tasks. However, as these systems grow in complexity, new challenges arise in optimizing not only individual components but also their interactions. While traditional optimization methods such as supervised fine-tuning (SFT) and reinforcement learning (RL) remain foundational, the rise of natural language feedback introduces promising new approaches, especially for optimizing non-differentiable systems. This paper provides a systematic review of recent progress in optimizing compound AI systems, encompassing both numerical and language-based techniques. We formalize the notion of compound AI system optimization, classify existing methods along several key dimensions, and highlight open research challenges and future directions in this rapidly evolving field. A list of surveyed papers is publicly available at https://github.com/MiuLab/AISysOpt-Survey.

Compound AI systems that combine multiple LLM calls, such as self-refine and multi-agent-debate, achieve strong performance on many AI tasks. We address a core question in optimizing compound systems: for each LLM call or module in the system, how should one decide which LLM to use? We show that these LLM choices have a large effect on quality, but the search space is exponential. We propose LLMSelector, an efficient framework for model selection in compound systems, which leverages two key empirical insights: (i) end-to-end performance is often monotonic in how well each module performs, with all other modules held fixed, and (ii) per-module performance can be estimated accurately by an LLM. Building upon these insights, LLMSelector iteratively selects one module and allocates to it the model with the highest module-wise performance, as estimated by an LLM, until no further gain is possible. LLMSelector is applicable to any compound system with a bounded number of modules, and its number of API calls scales linearly with the number of modules, achieving high-quality model allocation both empirically and theoretically. Experiments with popular compound systems such as multi-agent debate and self-refine using LLMs such as GPT-4o, Claude 3.5 Sonnet and Gemini 1.5 show that LLMSelector confers 5%-70% accuracy gains compared to using the same LLM for all modules.

In this report we describe the development of Command A, a powerful large language model purpose-built to excel at real-world enterprise use cases. Command A is an agent-optimised and multilingual-capable model, with support for 23 languages of global business, and a novel hybrid architecture balancing efficiency with top of the range performance. It offers best-in-class Retrieval Augmented Generation (RAG) capabilities with grounding and tool use to automate sophisticated business processes. These abilities are achieved through a decentralised training approach, including self-refinement algorithms and model merging techniques. We also include results for Command R7B which shares capability and architectural similarities to Command A. Weights for both models have been released for research purposes. This technical report details our original training pipeline and presents an extensive evaluation of our models across a suite of enterprise-relevant tasks and public benchmarks, demonstrating excellent performance and efficiency.

Compound AI systems (CASs) that employ LLMs as agents to accomplish knowledge-intensive tasks via interactions with tools and data retrievers have garnered significant interest within database and AI communities. While these systems have the potential to supplement typical analysis workflows of data analysts in enterprise data platforms, unfortunately, CASs are subject to the same data discovery challenges that analysts have encountered over the years -- silos of multimodal data sources, created across teams and departments within an organization, make it difficult to identify appropriate data sources for accomplishing the task at hand. Existing data discovery benchmarks do not model such multimodality and multiplicity of data sources. Moreover, benchmarks of CASs prioritize only evaluating end-to-end task performance. To catalyze research on evaluating the data discovery performance of multimodal data retrievers in CASs within a real-world setting, we propose CMDBench, a benchmark modeling the complexity of enterprise data platforms. We adapt existing datasets and benchmarks in open-domain -- from question answering and complex reasoning tasks to natural language querying over structured data -- to evaluate coarse- and fine-grained data discovery and task execution performance. Our experiments reveal the impact of data retriever design on downstream task performance -- a 46% drop in task accuracy on average -- across various modalities, data sources, and task difficulty. The results indicate the need to develop optimization strategies to identify appropriate LLM agents and retrievers for efficient execution of CASs over enterprise data.

The Bourne-Again Shell (Bash) command-line interface for Linux systems has complex syntax and requires extensive specialized knowledge. Using the natural language to Bash command (NL2SH) translation capabilities of large language models (LLMs) for command composition circumvents these issues. However, the NL2SH performance of LLMs is difficult to assess due to inaccurate test data and unreliable heuristics for determining the functional equivalence of Bash commands. We present a manually verified test dataset of 600 instruction-command pairs and a training dataset of 40,939 pairs, increasing the size of previous datasets by 441% and 135%, respectively. Further, we present a novel functional equivalence heuristic that combines command execution with LLM evaluation of command outputs. Our heuristic can determine the functional equivalence of two Bash commands with 95% confidence, a 16% increase over previous heuristics. Evaluation of popular LLMs using our test dataset and heuristic demonstrates that parsing, in-context learning, in-weight learning, and constrained decoding can improve NL2SH accuracy by up to 32%. Our findings emphasize the importance of dataset quality, execution-based evaluation and translation method for advancing NL2SH translation. Our code is available at https://github.com/westenfelder/NL2SH

Instruction following is one of the fundamental capabilities of large language models (LLMs). As the ability of LLMs is constantly improving, they have been increasingly applied to deal with complex human instructions in real-world scenarios. Therefore, how to evaluate the ability of complex instruction-following of LLMs has become a critical research problem. Existing benchmarks mainly focus on modeling different types of constraints in human instructions while neglecting the composition of different constraints, which is an indispensable constituent in complex instructions. To this end, we propose ComplexBench, a benchmark for comprehensively evaluating the ability of LLMs to follow complex instructions composed of multiple constraints. We propose a hierarchical taxonomy for complex instructions, including 4 constraint types, 19 constraint dimensions, and 4 composition types, and manually collect a high-quality dataset accordingly. To make the evaluation reliable, we augment LLM-based evaluators with rules to effectively verify whether generated texts can satisfy each constraint and composition. Furthermore, we obtain the final evaluation score based on the dependency structure determined by different composition types. ComplexBench identifies significant deficiencies in existing LLMs when dealing with complex instructions with multiple constraints composition.

We study the code generation behavior of instruction-tuned models built on top of code pre-trained language models when they could access an auxiliary function to implement a function. We design several ways to provide auxiliary functions to the models by adding them to the query or providing a response prefix to incorporate the ability to utilize auxiliary functions with the instruction-following capability. Our experimental results show the effectiveness of combining the base models' auxiliary function utilization ability with the instruction following ability. In particular, the performance of adopting our approaches with the open-sourced language models surpasses that of the recent powerful proprietary language models, i.e., gpt-4o.

Fine-tuning large language models (LLMs) with a collection of large and diverse instructions has improved the model's generalization to different tasks, even for unseen tasks. However, most existing instruction datasets include only single instructions, and they struggle to follow complex instructions composed of multiple subtasks (Wang et al., 2023a). In this work, we propose a novel concept of compositional instructions called chain-of-instructions (CoI), where the output of one instruction becomes an input for the next like a chain. Unlike the conventional practice of solving single instruction tasks, our proposed method encourages a model to solve each subtask step by step until the final answer is reached. CoI-tuning (i.e., fine-tuning with CoI instructions) improves the model's ability to handle instructions composed of multiple subtasks. CoI-tuned models also outperformed baseline models on multilingual summarization, demonstrating the generalizability of CoI models on unseen composite downstream tasks.

Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large language models (LLMs) encounter difficulties handling domain-specific formulas, executing reasoning steps accurately, and integrating code effectively when tackling chemical reasoning tasks. To address these challenges, we present ChemAgent, a novel framework designed to improve the performance of LLMs through a dynamic, self-updating library. This library is developed by decomposing chemical tasks into sub-tasks and compiling these sub-tasks into a structured collection that can be referenced for future queries. Then, when presented with a new problem, ChemAgent retrieves and refines pertinent information from the library, which we call memory, facilitating effective task decomposition and the generation of solutions. Our method designs three types of memory and a library-enhanced reasoning component, enabling LLMs to improve over time through experience. Experimental results on four chemical reasoning datasets from SciBench demonstrate that ChemAgent achieves performance gains of up to 46% (GPT-4), significantly outperforming existing methods. Our findings suggest substantial potential for future applications, including tasks such as drug discovery and materials science. Our code can be found at https://github.com/gersteinlab/chemagent

While many languages possess processes of joining two or more words to create compound words, previous studies have been typically limited only to languages with excessively productive compound formation (e.g., German, Dutch) and there is no public dataset containing compound and non-compound words across a large number of languages. In this work, we systematically study decompounding, the task of splitting compound words into their constituents, at a wide scale. We first address the data gap by introducing a dataset of 255k compound and non-compound words across 56 diverse languages obtained from Wiktionary. We then use this dataset to evaluate an array of Large Language Models (LLMs) on the decompounding task. We find that LLMs perform poorly, especially on words which are tokenized unfavorably by subword tokenization. We thus introduce a novel methodology to train dedicated models for decompounding. The proposed two-stage procedure relies on a fully self-supervised objective in the first stage, while the second, supervised learning stage optionally fine-tunes the model on the annotated Wiktionary data. Our self-supervised models outperform the prior best unsupervised decompounding models by 13.9% accuracy on average. Our fine-tuned models outperform all prior (language-specific) decompounding tools. Furthermore, we use our models to leverage decompounding during the creation of a subword tokenizer, which we refer to as CompoundPiece. CompoundPiece tokenizes compound words more favorably on average, leading to improved performance on decompounding over an otherwise equivalent model using SentencePiece tokenization.

Despite significant achievements in improving the instruction-following capabilities of large language models (LLMs), the ability to process multiple potentially entangled or conflicting instructions remains a considerable challenge. Real-world scenarios often require consistency across multiple instructions over time, such as secret privacy, personal preferences, and prioritization, which demand sophisticated abilities to integrate multiple turns and carefully balance competing objectives when instructions intersect or conflict. This work presents a systematic investigation of LLMs' capabilities in handling multiple turns of instructions, covering three levels of difficulty: (1) retrieving information from instructions, (2) tracking and reasoning across turns, and (3) resolving conflicts among instructions. We construct MultiTurnInstruct with around 1.1K high-quality multi-turn conversations through the human-in-the-loop approach and result in nine capability categories, including statics and dynamics, reasoning, and multitasking. Our finding reveals an intriguing trade-off between different capabilities. While GPT models demonstrate superior memorization, they show reduced effectiveness in privacy-protection tasks requiring selective information withholding. Larger models exhibit stronger reasoning capabilities but still struggle with resolving conflicting instructions. Importantly, these performance gaps cannot be attributed solely to information loss, as models demonstrate strong BLEU scores on memorization tasks but their attention mechanisms fail to integrate multiple related instructions effectively. These findings highlight critical areas for improvement in complex real-world tasks involving multi-turn instructions.

This paper studies the problem of solving complex chemistry problems with large language models (LLMs). Despite the extensive general knowledge in LLMs (such as GPT-4), they struggle with chemistry reasoning that requires faithful grounded reasoning with diverse chemical knowledge and an integrative understanding of chemical interactions. We propose InstructChem, a new structured reasoning approach that substantially boosts the LLMs' chemical reasoning capabilities. InstructChem explicitly decomposes the reasoning into three critical phrases, including chemical formulae generation by LLMs that offers the basis for subsequent grounded reasoning, step-by-step reasoning that makes multi-step derivations with the identified formulae for a preliminary answer, and iterative review-and-refinement that steers LLMs to progressively revise the previous phases for increasing confidence, leading to the final high-confidence answer. We conduct extensive experiments on four different chemistry challenges, including quantum chemistry, quantum mechanics, physical chemistry, and chemistry kinetics. Our approach significantly enhances GPT-4 on chemistry reasoning, yielding an 8% average absolute improvement and a 30% peak improvement. We further use the generated reasoning by GPT-4 to fine-tune smaller LMs (e.g., Vicuna) and observe strong improvement of the smaller LMs. This validates our approach and enables LLMs to generate high-quality reasoning.

Generalist robots that can perform a range of different tasks in open-world settings must be able to not only reason about the steps needed to accomplish their goals, but also process complex instructions, prompts, and even feedback during task execution. Intricate instructions (e.g., "Could you make me a vegetarian sandwich?" or "I don't like that one") require not just the ability to physically perform the individual steps, but the ability to situate complex commands and feedback in the physical world. In this work, we describe a system that uses vision-language models in a hierarchical structure, first reasoning over complex prompts and user feedback to deduce the most appropriate next step to fulfill the task, and then performing that step with low-level actions. In contrast to direct instruction following methods that can fulfill simple commands ("pick up the cup"), our system can reason through complex prompts and incorporate situated feedback during task execution ("that's not trash"). We evaluate our system across three robotic platforms, including single-arm, dual-arm, and dual-arm mobile robots, demonstrating its ability to handle tasks such as cleaning messy tables, making sandwiches, and grocery shopping. Videos are available at https://www.pi.website/research/hirobot

Humans can ground natural language commands to tasks at both abstract and fine-grained levels of specificity. For instance, a human forklift operator can be instructed to perform a high-level action, like "grab a pallet" or a low-level action like "tilt back a little bit." While robots are also capable of grounding language commands to tasks, previous methods implicitly assume that all commands and tasks reside at a single, fixed level of abstraction. Additionally, methods that do not use multiple levels of abstraction encounter inefficient planning and execution times as they solve tasks at a single level of abstraction with large, intractable state-action spaces closely resembling real world complexity. In this work, by grounding commands to all the tasks or subtasks available in a hierarchical planning framework, we arrive at a model capable of interpreting language at multiple levels of specificity ranging from coarse to more granular. We show that the accuracy of the grounding procedure is improved when simultaneously inferring the degree of abstraction in language used to communicate the task. Leveraging hierarchy also improves efficiency: our proposed approach enables a robot to respond to a command within one second on 90% of our tasks, while baselines take over twenty seconds on half the tasks. Finally, we demonstrate that a real, physical robot can ground commands at multiple levels of abstraction allowing it to efficiently plan different subtasks within the same planning hierarchy.

While large language models (LLMs) with Chain-of-Thought (CoT) reasoning excel in mathematics and coding, their potential for systematic reasoning in chemistry, a domain demanding rigorous structural analysis for real-world tasks like drug design and reaction engineering, remains untapped. Current benchmarks focus on simple knowledge retrieval, neglecting step-by-step reasoning required for complex tasks such as molecular optimization and reaction prediction. To address this, we introduce ChemCoTBench, a reasoning framework that bridges molecular structure understanding with arithmetic-inspired operations, including addition, deletion, and substitution, to formalize chemical problem-solving into transparent, step-by-step workflows. By treating molecular transformations as modular "chemical operations", the framework enables slow-thinking reasoning, mirroring the logic of mathematical proofs while grounding solutions in real-world chemical constraints. We evaluate models on two high-impact tasks: Molecular Property Optimization and Chemical Reaction Prediction. These tasks mirror real-world challenges while providing structured evaluability. By providing annotated datasets, a reasoning taxonomy, and baseline evaluations, ChemCoTBench bridges the gap between abstract reasoning methods and practical chemical discovery, establishing a foundation for advancing LLMs as tools for AI-driven scientific innovation.

Large Language Models (LLMs), with their remarkable task-handling capabilities and innovative outputs, have catalyzed significant advancements across a spectrum of fields. However, their proficiency within specialized domains such as biomolecular studies remains limited. To address this challenge, we introduce Mol-Instructions, a meticulously curated, comprehensive instruction dataset expressly designed for the biomolecular realm. Mol-Instructions is composed of three pivotal components: molecule-oriented instructions, protein-oriented instructions, and biomolecular text instructions, each curated to enhance the understanding and prediction capabilities of LLMs concerning biomolecular features and behaviors. Through extensive instruction tuning experiments on the representative LLM, we underscore the potency of Mol-Instructions to enhance the adaptability and cognitive acuity of large models within the complex sphere of biomolecular studies, thereby promoting advancements in the biomolecular research community. Mol-Instructions is made publicly accessible for future research endeavors and will be subjected to continual updates for enhanced applicability.

AI is undergoing a paradigm shift, with breakthroughs achieved by systems orchestrating multiple large language models (LLMs) and other complex components. As a result, developing principled and automated optimization methods for compound AI systems is one of the most important new challenges. Neural networks faced a similar challenge in its early days until backpropagation and automatic differentiation transformed the field by making optimization turn-key. Inspired by this, we introduce TextGrad, a powerful framework performing automatic ``differentiation'' via text. TextGrad backpropagates textual feedback provided by LLMs to improve individual components of a compound AI system. In our framework, LLMs provide rich, general, natural language suggestions to optimize variables in computation graphs, ranging from code snippets to molecular structures. TextGrad follows PyTorch's syntax and abstraction and is flexible and easy-to-use. It works out-of-the-box for a variety of tasks, where the users only provide the objective function without tuning components or prompts of the framework. We showcase TextGrad's effectiveness and generality across a diverse range of applications, from question answering and molecule optimization to radiotherapy treatment planning. Without modifying the framework, TextGrad improves the zero-shot accuracy of GPT-4o in Google-Proof Question Answering from 51% to 55%, yields 20% relative performance gain in optimizing LeetCode-Hard coding problem solutions, improves prompts for reasoning, designs new druglike small molecules with desirable in silico binding, and designs radiation oncology treatment plans with high specificity. TextGrad lays a foundation to accelerate the development of the next-generation of AI systems.

Text-driven image editing has achieved remarkable success in following single instructions. However, real-world scenarios often involve complex, multi-step instructions, particularly ``chain'' instructions where operations are interdependent. Current models struggle with these intricate directives, and existing benchmarks inadequately evaluate such capabilities. Specifically, they often overlook multi-instruction and chain-instruction complexities, and common consistency metrics are flawed. To address this, we introduce ComplexBench-Edit, a novel benchmark designed to systematically assess model performance on complex, multi-instruction, and chain-dependent image editing tasks. ComplexBench-Edit also features a new vision consistency evaluation method that accurately assesses non-modified regions by excluding edited areas. Furthermore, we propose a simple yet powerful Chain-of-Thought (CoT)-based approach that significantly enhances the ability of existing models to follow complex instructions. Our extensive experiments demonstrate ComplexBench-Edit's efficacy in differentiating model capabilities and highlight the superior performance of our CoT-based method in handling complex edits. The data and code are released at https://github.com/llllly26/ComplexBench-Edit.

Program synthesis with language models (LMs) has unlocked a large set of reasoning abilities; code-tuned LMs have proven adept at generating programs that solve a wide variety of algorithmic symbolic manipulation tasks (e.g. word concatenation). However, not all reasoning tasks are easily expressible as code, e.g. tasks involving commonsense reasoning, moral decision-making, and sarcasm understanding. Our goal is to extend an LM's program synthesis skills to such tasks and evaluate the results via pseudo-programs, namely Python programs where some leaf function calls are left undefined. To that end, we propose, Code Generation and Emulated EXecution (CoGEX). CoGEX works by (1) training LMs to generate their own pseudo-programs, (2) teaching them to emulate their generated program's execution, including those leaf functions, allowing the LM's knowledge to fill in the execution gaps; and (3) using them to search over many programs to find an optimal one. To adapt the CoGEX model to a new task, we introduce a method for performing program search to find a single program whose pseudo-execution yields optimal performance when applied to all the instances of a given dataset. We show that our approach yields large improvements compared to standard in-context learning approaches on a battery of tasks, both algorithmic and soft reasoning. This result thus demonstrates that code synthesis can be applied to a much broader class of problems than previously considered. Our released dataset, fine-tuned models, and implementation can be found at https://github.com/nweir127/CoGEX.

Large Language Models (LLMs) have exhibited significant potential in performing diverse tasks, including the ability to call functions or use external tools to enhance their performance. While current research on function calling by LLMs primarily focuses on single-turn interactions, this paper addresses the overlooked necessity for LLMs to engage in multi-turn function calling--critical for handling compositional, real-world queries that require planning with functions but not only use functions. To facilitate this, we introduce an approach, BUTTON, which generates synthetic compositional instruction tuning data via bottom-up instruction construction and top-down trajectory generation. In the bottom-up phase, we generate simple atomic tasks based on real-world scenarios and build compositional tasks using heuristic strategies based on atomic tasks. Corresponding functions are then developed for these compositional tasks. The top-down phase features a multi-agent environment where interactions among simulated humans, assistants, and tools are utilized to gather multi-turn function calling trajectories. This approach ensures task compositionality and allows for effective function and trajectory generation by examining atomic tasks within compositional tasks. We produce a dataset BUTTONInstruct comprising 8k data points and demonstrate its effectiveness through extensive experiments across various LLMs.

Generalization to novel compound tasks under distribution shift is important for deploying transformer-based language models (LMs). This work investigates Chain-of-Thought (CoT) reasoning as a means to enhance OOD generalization. Through controlled experiments across several compound tasks, we reveal three key insights: (1) While QA-trained models achieve near-perfect in-distribution accuracy, their OOD performance degrades catastrophically, even with 10000k+ training examples; (2) the granularity of CoT data strongly correlates with generalization performance; finer-grained CoT data leads to better generalization; (3) CoT exhibits remarkable sample efficiency, matching QA performance with much less (even 80%) data. Theoretically, we demonstrate that compound tasks inherently permit shortcuts in Q-A data that misalign with true reasoning principles, while CoT forces internalization of valid dependency structures, and thus can achieve better generalization. Further, we show that transformer positional embeddings can amplify generalization by emphasizing subtask condition recurrence in long CoT sequences. Our combined theoretical and empirical analysis provides compelling evidence for CoT reasoning as a crucial training paradigm for enabling LM generalization under real-world distributional shifts for compound tasks.

With the proliferation of large language models (LLMs), the comprehensive alignment of such models across multiple tasks has emerged as a critical area of research. Existing alignment methodologies primarily address single task, such as multi-turn dialogue, coding, mathematical problem-solving, and tool usage. However, AI-driven products that leverage language models usually necessitate a fusion of these abilities to function effectively in real-world scenarios. Moreover, the considerable computational resources required for proper alignment of LLMs underscore the need for a more robust, efficient, and encompassing approach to multi-task alignment, ensuring improved generative performance. In response to these challenges, we introduce a novel technique termed Mixture-of-Instructions (MoI), which employs a strategy of instruction concatenation combined with diverse system prompts to boost the alignment efficiency of language models. We have also compiled a diverse set of seven benchmark datasets to rigorously evaluate the alignment efficacy of the MoI-enhanced language model. Our methodology was applied to the open-source Qwen-7B-chat model, culminating in the development of Qwen-SFT-MoI. This enhanced model demonstrates significant advancements in generative capabilities across coding, mathematics, and tool use tasks.

Following multiple instructions is a crucial ability for large language models (LLMs). Evaluating this ability comes with significant challenges: (i) limited coherence between multiple instructions, (ii) positional bias where the order of instructions affects model performance, and (iii) a lack of objectively verifiable tasks. To address these issues, we introduce a benchmark designed to evaluate models' abilities to follow multiple instructions through sequential instruction following (SIFo) tasks. In SIFo, the successful completion of multiple instructions is verifiable by examining only the final instruction. Our benchmark evaluates instruction following using four tasks (text modification, question answering, mathematics, and security rule following), each assessing different aspects of sequential instruction following. Our evaluation of popular LLMs, both closed-source and open-source, shows that more recent and larger models significantly outperform their older and smaller counterparts on the SIFo tasks, validating the benchmark's effectiveness. All models struggle with following sequences of instructions, hinting at an important lack of robustness of today's language models.

Large Language Models (LLMs) exhibit strong generalization capabilities to novel tasks when prompted with language instructions and in-context demos. Since this ability sensitively depends on the quality of prompts, various methods have been explored to automate the instruction design. While these methods demonstrated promising results, they also restricted the searched prompt to one instruction. Such simplification significantly limits their capacity, as a single demo-free instruction might not be able to cover the entire complex problem space of the targeted task. To alleviate this issue, we adopt the Mixture-of-Expert paradigm and divide the problem space into a set of sub-regions; Each sub-region is governed by a specialized expert, equipped with both an instruction and a set of demos. A two-phase process is developed to construct the specialized expert for each region: (1) demo assignment: Inspired by the theoretical connection between in-context learning and kernel regression, we group demos into experts based on their semantic similarity; (2) instruction assignment: A region-based joint search of an instruction per expert complements the demos assigned to it, yielding a synergistic effect. The resulting method, codenamed Mixture-of-Prompts (MoP), achieves an average win rate of 81% against prior arts across several major benchmarks.

Motivation: The development of novel compounds targeting proteins of interest is one of the most important tasks in the pharmaceutical industry. Deep generative models have been applied to targeted molecular design and have shown promising results. Recently, target-specific molecule generation has been viewed as a translation between the protein language and the chemical language. However, such a model is limited by the availability of interacting protein-ligand pairs. On the other hand, large amounts of unlabeled protein sequences and chemical compounds are available and have been used to train language models that learn useful representations. In this study, we propose exploiting pretrained biochemical language models to initialize (i.e. warm start) targeted molecule generation models. We investigate two warm start strategies: (i) a one-stage strategy where the initialized model is trained on targeted molecule generation (ii) a two-stage strategy containing a pre-finetuning on molecular generation followed by target specific training. We also compare two decoding strategies to generate compounds: beam search and sampling. Results: The results show that the warm-started models perform better than a baseline model trained from scratch. The two proposed warm-start strategies achieve similar results to each other with respect to widely used metrics from benchmarks. However, docking evaluation of the generated compounds for a number of novel proteins suggests that the one-stage strategy generalizes better than the two-stage strategy. Additionally, we observe that beam search outperforms sampling in both docking evaluation and benchmark metrics for assessing compound quality. Availability and implementation: The source code is available at https://github.com/boun-tabi/biochemical-lms-for-drug-design and the materials are archived in Zenodo at https://doi.org/10.5281/zenodo.6832145

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large language models (LLMs) have shown promise in understanding chemical tasks such as synthesis design, it is unclear to what extent this reflects genuine chemical reasoning capabilities, i.e., the ability to generate valid intermediates, maintain chemical consistency, and follow logically coherent multi-step pathways. We address this by introducing oMeBench, the first large-scale, expert-curated benchmark for organic mechanism reasoning in organic chemistry. It comprises over 10,000 annotated mechanistic steps with intermediates, type labels, and difficulty ratings. Furthermore, to evaluate LLM capability more precisely and enable fine-grained scoring, we propose oMeS, a dynamic evaluation framework that combines step-level logic and chemical similarity. We analyze the performance of state-of-the-art LLMs, and our results show that although current models display promising chemical intuition, they struggle with correct and consistent multi-step reasoning. Notably, we find that using prompting strategy and fine-tuning a specialist model on our proposed dataset increases performance by 50% over the leading closed-source model. We hope that oMeBench will serve as a rigorous foundation for advancing AI systems toward genuine chemical reasoning.

Benefiting from language flexibility and compositionality, humans naturally intend to use language to command an embodied agent for complex tasks such as navigation and object manipulation. In this work, we aim to fill the blank of the last mile of embodied agents -- object manipulation by following human guidance, e.g., "move the red mug next to the box while keeping it upright." To this end, we introduce an Automatic Manipulation Solver (AMSolver) system and build a Vision-and-Language Manipulation benchmark (VLMbench) based on it, containing various language instructions on categorized robotic manipulation tasks. Specifically, modular rule-based task templates are created to automatically generate robot demonstrations with language instructions, consisting of diverse object shapes and appearances, action types, and motion constraints. We also develop a keypoint-based model 6D-CLIPort to deal with multi-view observations and language input and output a sequence of 6 degrees of freedom (DoF) actions. We hope the new simulator and benchmark will facilitate future research on language-guided robotic manipulation.

Our goal is to synthesize 3D human motions given textual inputs describing simultaneous actions, for example 'waving hand' while 'walking' at the same time. We refer to generating such simultaneous movements as performing 'spatial compositions'. In contrast to temporal compositions that seek to transition from one action to another, spatial compositing requires understanding which body parts are involved in which action, to be able to move them simultaneously. Motivated by the observation that the correspondence between actions and body parts is encoded in powerful language models, we extract this knowledge by prompting GPT-3 with text such as "what are the body parts involved in the action <action name>?", while also providing the parts list and few-shot examples. Given this action-part mapping, we combine body parts from two motions together and establish the first automated method to spatially compose two actions. However, training data with compositional actions is always limited by the combinatorics. Hence, we further create synthetic data with this approach, and use it to train a new state-of-the-art text-to-motion generation model, called SINC ("SImultaneous actioN Compositions for 3D human motions"). In our experiments, that training with such GPT-guided synthetic data improves spatial composition generation over baselines. Our code is publicly available at https://sinc.is.tue.mpg.de/.

Recent advances in language model (LM) agents and function calling have enabled autonomous, feedback-driven systems to solve problems across various digital domains. To better understand the unique limitations of LM agents, we introduce RefactorBench, a benchmark consisting of 100 large handcrafted multi-file refactoring tasks in popular open-source repositories. Solving tasks within RefactorBench requires thorough exploration of dependencies across multiple files and strong adherence to relevant instructions. Every task is defined by 3 natural language instructions of varying specificity and is mutually exclusive, allowing for the creation of longer combined tasks on the same repository. Baselines on RefactorBench reveal that current LM agents struggle with simple compositional tasks, solving only 22% of tasks with base instructions, in contrast to a human developer with short time constraints solving 87%. Through trajectory analysis, we identify various unique failure modes of LM agents, and further explore the failure mode of tracking past actions. By adapting a baseline agent to condition on representations of state, we achieve a 43.9% improvement in solving RefactorBench tasks. We further extend our state-aware approach to encompass entire digital environments and outline potential directions for future research. RefactorBench aims to support the study of LM agents by providing a set of real-world, multi-hop tasks within the realm of code.

The pursuit of diverse, complex, and large-scale instruction data is crucial for automatically aligning large language models (LLMs). While there are methods capable of generating synthetic instructions at scale, they either suffer from limited grounding sources, leading to a narrow distribution, or rely on trivial extensions that fail to produce meaningful trajectories in terms of complexity. In contrast, instructions that benefit efficient alignment are typically crafted with cognitive insights and grounded in real-world use cases. In this paper, we synthesize such instructions using attributed grounding, which involves 1) a top-down attribution process that grounds a selective set of real instructions to situated users, and 2) a bottom-up synthesis process that leverages web documents to first generate a situation, then a meaningful instruction. This framework allows us to harvest diverse and complex instructions at scale, utilizing the vast range of web documents. Specifically, we construct a dataset of 1 million instructions, called SynthQuestions, and demonstrate that models trained on it achieve leading performance on several common benchmarks, with improvements that continually scale with more web corpora. Data, models and codes will be available at https://github.com/Ignoramus0817/SynthQuestions.

Automated software engineering has been greatly empowered by the recent advances in Large Language Models (LLMs) for programming. While current benchmarks have shown that LLMs can perform various software engineering tasks like human developers, the majority of their evaluations are limited to short and self-contained algorithmic tasks. Solving challenging and practical programming tasks requires the capability of utilizing diverse function calls as tools to efficiently implement functionalities like data analysis and web development. In addition, using multiple tools to solve a task needs compositional reasoning by accurately understanding complex instructions. Fulfilling both of these characteristics can pose a great challenge for LLMs. To assess how well LLMs can solve challenging and practical programming tasks, we introduce Bench, a benchmark that challenges LLMs to invoke multiple function calls as tools from 139 libraries and 7 domains for 1,140 fine-grained programming tasks. To evaluate LLMs rigorously, each programming task encompasses 5.6 test cases with an average branch coverage of 99%. In addition, we propose a natural-language-oriented variant of Bench, Benchi, that automatically transforms the original docstrings into short instructions only with essential information. Our extensive evaluation of 60 LLMs shows that LLMs are not yet capable of following complex instructions to use function calls precisely, with scores up to 60%, significantly lower than the human performance of 97%. The results underscore the need for further advancements in this area.

Large language models (LLMs) struggle to follow a sequence of instructions in a single query as they may ignore or misinterpret part of it. This impairs their performance in complex problems whose solution requires multiple intermediate steps, such as multilingual (translate then answer) and multimodal (caption then answer) tasks. We empirically verify this with open-source LLMs as large as LLaMA-2 70B and Mixtral-8x7B. Targeting the scarcity of sequential instructions in present-day data, we propose sequential instruction tuning, a simple yet effective strategy to automatically augment instruction tuning data and equip LLMs with the ability to execute multiple sequential instructions. After exploring interleaving instructions in existing datasets, such as Alpaca, with a wide range of intermediate tasks, we find that sequential instruction-tuned models consistently outperform the conventional instruction-tuned baselines in downstream tasks involving reasoning, multilingual, and multimodal abilities. To shed further light on our technique, we analyse how adversarial intermediate texts, unseen tasks, prompt verbalization, number of tasks, and prompt length affect SIT. We hope that this method will open new research avenues on instruction tuning for complex tasks.

Large language models (LLMs) are increasingly adept at following instructions containing task descriptions to solve complex problems, such as mathematical reasoning and automatic evaluation (LLM-as-a-Judge). However, as prompts grow more complex, models often struggle to adhere to all instructions. This difficulty is especially common when instructive prompts intertwine reasoning directives -- specifying what the model should solve -- with rigid formatting requirements that dictate how the solution must be presented. The entanglement creates competing goals for the model, suggesting that more explicit separation of these two aspects could lead to improved performance. To this front, we introduce Deco-G, a decoding framework that explicitly decouples format adherence from task solving. Deco-G handles format compliance with a separate tractable probabilistic model (TPM), while prompts LLMs with only task instructions. At each decoding step, Deco-G combines next token probabilities from the LLM with the TPM calculated format compliance likelihood to form the output probability. To make this approach both practical and scalable for modern instruction-tuned LLMs, we introduce three key innovations: instruction-aware distillation, a flexible trie-building algorithm, and HMM state pruning for computational efficiency. We demonstrate the effectiveness of Deco-G across a wide range of tasks with diverse format requirements, including mathematical reasoning, LLM-as-a-judge, and event argument extraction. Overall, our approach yields 1.0% to 6.0% relative gain over regular prompting practice with guaranteed format compliance.

Although large language models (LLMs) have demonstrated impressive potential on simple tasks, their breadth of scope, lack of transparency, and insufficient controllability can make them less effective when assisting humans on more complex tasks. In response, we introduce the concept of Chaining LLM steps together, where the output of one step becomes the input for the next, thus aggregating the gains per step. We first define a set of LLM primitive operations useful for Chain construction, then present an interactive system where users can modify these Chains, along with their intermediate results, in a modular way. In a 20-person user study, we found that Chaining not only improved the quality of task outcomes, but also significantly enhanced system transparency, controllability, and sense of collaboration. Additionally, we saw that users developed new ways of interacting with LLMs through Chains: they leveraged sub-tasks to calibrate model expectations, compared and contrasted alternative strategies by observing parallel downstream effects, and debugged unexpected model outputs by "unit-testing" sub-components of a Chain. In two case studies, we further explore how LLM Chains may be used in future applications

Evaluating instruction following capabilities for multimodal, multi-turn dialogue is challenging. With potentially multiple instructions in the input model context, the task is time-consuming for human raters and we show LLM based judges are biased towards answers from the same model. We propose MMMT-IF, an image based multi-turn Q&A evaluation set with added global instructions between questions, constraining the answer format. This challenges models to retrieve instructions dispersed across long dialogues and reason under instruction constraints. All instructions are objectively verifiable through code execution. We introduce the Programmatic Instruction Following (PIF) metric to measure the fraction of the instructions that are correctly followed while performing a reasoning task. The PIF-N-K set of metrics further evaluates robustness by measuring the fraction of samples in a corpus where, for each sample, at least K out of N generated model responses achieve a PIF score of one. The PIF metric aligns with human instruction following ratings, showing 60 percent correlation. Experiments show Gemini 1.5 Pro, GPT-4o, and Claude 3.5 Sonnet, have a PIF metric that drops from 0.81 on average at turn 1 across the models, to 0.64 at turn 20. Across all turns, when each response is repeated 4 times (PIF-4-4), GPT-4o and Gemini successfully follow all instructions only 11% of the time. When all the instructions are also appended to the end of the model input context, the PIF metric improves by 22.3 points on average, showing that the challenge with the task lies not only in following the instructions, but also in retrieving the instructions spread out in the model context. We plan to open source the MMMT-IF dataset and metric computation code.

Early research into data poisoning attacks against Large Language Models (LLMs) demonstrated the ease with which backdoors could be injected. More recent LLMs add step-by-step reasoning, expanding the attack surface to include the intermediate chain-of-thought (CoT) and its inherent trait of decomposing problems into subproblems. Using these vectors for more stealthy poisoning, we introduce ``decomposed reasoning poison'', in which the attacker modifies only the reasoning path, leaving prompts and final answers clean, and splits the trigger across multiple, individually harmless components. Fascinatingly, while it remains possible to inject these decomposed poisons, reliably activating them to change final answers (rather than just the CoT) is surprisingly difficult. This difficulty arises because the models can often recover from backdoors that are activated within their thought processes. Ultimately, it appears that an emergent form of backdoor robustness is originating from the reasoning capabilities of these advanced LLMs, as well as from the architectural separation between reasoning and final answer generation.

Large Language Models(LLMs) have demonstrated remarkable performance across various domains, yet their capabilities in molecular reasoning remain insufficiently explored. Current approaches tend to rely heavily on general-purpose prompting, which lacks domain-specific molecular semantics, while those that use fine-tuning strategies often face challenges with interpretability and reasoning depth. To address these issues, we introduce MolReasoner, a two-stage framework designed to transition LLMs from memorization towards chemical reasoning. First, we propose Mol-SFT, which initializes the model's reasoning abilities via synthetic Chain-of-Thought(CoT) samples generated by GPT-4o and verified for chemical accuracy. Subsequently, Mol-RL applies reinforcement learning with specialized reward functions designed explicitly to align chemical structures with linguistic descriptions, thereby enhancing molecular reasoning capabilities. Our approach notably enhances interpretability, improving the model 's molecular understanding and enabling better generalization. Extensive experiments demonstrate that MolReasoner outperforms existing methods, and marking a significant shift from memorization-based outputs to robust chemical reasoning.

Instruct (or "chat") tuned models have become the primary way in which most people interact with large language models. As opposed to "base" or "foundation" models, instruct-tuned models are optimized to respond to imperative statements. We present Hermes 3, a neutrally-aligned generalist instruct and tool use model with strong reasoning and creative abilities. Its largest version, Hermes 3 405B, achieves state of the art performance among open weight models on several public benchmarks.

Program synthesis is challenging largely because of the difficulty of search in a large space of programs. Human programmers routinely tackle the task of writing complex programs by writing sub-programs and then analyzing their intermediate results to compose them in appropriate ways. Motivated by this intuition, we present a new synthesis approach that leverages learning to guide a bottom-up search over programs. In particular, we train a model to prioritize compositions of intermediate values during search conditioned on a given set of input-output examples. This is a powerful combination because of several emergent properties. First, in bottom-up search, intermediate programs can be executed, providing semantic information to the neural network. Second, given the concrete values from those executions, we can exploit rich features based on recent work on property signatures. Finally, bottom-up search allows the system substantial flexibility in what order to generate the solution, allowing the synthesizer to build up a program from multiple smaller sub-programs. Overall, our empirical evaluation finds that the combination of learning and bottom-up search is remarkably effective, even with simple supervised learning approaches. We demonstrate the effectiveness of our technique on two datasets, one from the SyGuS competition and one of our own creation.

We introduce Instruct-SkillMix, an automated approach for creating diverse, high quality SFT data. The Instruct-SkillMix pipeline involves two stages, each leveraging an existing powerful LLM: (1) Skill extraction: uses the LLM to extract core "skills" for instruction-following, either from existing datasets, or by directly prompting the model; (2) Data generation: uses the powerful LLM to generate (instruction, response) data that exhibit a randomly chosen pair of these skills. Here, the use of random skill combinations promotes diversity and difficulty. Vanilla SFT (i.e., no PPO, DPO, or RL methods) on data generated from Instruct-SkillMix leads to strong gains on instruction following benchmarks such as AlpacaEval 2.0, MT-Bench, and WildBench. With just 4K examples, LLaMA-3-8B-Base achieves 42.76% length-controlled win rate on AlpacaEval 2.0. To our knowledge, this achieves state-of-the-art performance among all models that have only undergone SFT (no RL methods) and competes with proprietary models such as Claude 3 Opus and LLaMA-3.1-405B-Instruct. Ablation studies also suggest plausible reasons for why creating open instruction-tuning datasets via naive crowd-sourcing has proved difficult. Introducing low quality answers ("shirkers") in 20% of Instruct-SkillMix examples causes performance to plummet, sometimes catastrophically. The Instruct-SkillMix pipeline is flexible and is adaptable to other settings.

Activation steering methods were shown to be effective in conditioning language model generation by additively intervening over models' intermediate representations. However, the evaluation of these techniques has so far been limited to single conditioning properties and synthetic settings. In this work, we conduct a comprehensive evaluation of various activation steering strategies, highlighting the property-dependent nature of optimal parameters to ensure a robust effect throughout generation. To address this issue, we propose Dynamic Activation Composition, an information-theoretic approach to modulate the steering intensity of one or more properties throughout generation. Our experiments on multi-property steering show that our method successfully maintains high conditioning while minimizing the impact of conditioning on generation fluency.

Generating diverse and sophisticated instructions for downstream tasks by Large Language Models (LLMs) is pivotal for advancing the effect. Current approaches leverage closed-source LLMs, employing in-context prompting for instruction generation. However, in this paper, we found that in-context prompting cannot generate complex instructions with length ge 100 for tasks like code completion. To solve this problem, we introduce Ada-Instruct, an adaptive instruction generator developed by fine-tuning open-source LLMs. Our pivotal finding illustrates that fine-tuning open-source LLMs with a mere ten samples generates long instructions that maintain distributional consistency for complex reasoning tasks. We empirically validated Ada-Instruct's efficacy across different applications, including code completion, mathematical reasoning, and commonsense reasoning. The results underscore Ada-Instruct's superiority, evidencing its improvements over its base models, current self-instruct methods, and other state-of-the-art models.

Instruction tuning has been shown to be able to improve cross-task generalization of language models. However, it is still challenging for language models to complete the target tasks following the instructions, as the instructions are general and lack intermediate steps. To address this problem, we propose to incorporate the step-by-step instructions to help language models to decompose the tasks, which can provide the detailed and specific procedures for completing the target tasks. The step-by-step instructions are obtained automatically by prompting ChatGPT, which are further combined with the original instructions to tune language models. The extensive experiments on SUP-NATINST show that the high-quality step-by-step instructions can improve cross-task generalization across different model sizes. Moreover, the further analysis indicates the importance of the order of steps of the step-by-step instruction for the improvement. To facilitate future research, we release the step-by-step instructions and their human quality evaluation results.

Intermediate reasoning or acting steps have successfully improved large language models (LLMs) for handling various downstream natural language processing (NLP) tasks. When applying LLMs for code generation, recent works mainly focus on directing the models to articulate intermediate natural-language reasoning steps, as in chain-of-thought (CoT) prompting, and then output code with the natural language or other structured intermediate steps. However, such output is not suitable for code translation or generation tasks since the standard CoT has different logical structures and forms of expression with the code. In this work, we introduce the universal code (UniCode) as the intermediate representation. It is a description of algorithm steps using a mix of conventions of programming languages, such as assignment operator, conditional operator, and loop. Hence, we collect an instruction dataset UniCoder-Instruct to train our model UniCoder on multi-task learning objectives. UniCoder-Instruct comprises natural-language questions, code solutions, and the corresponding universal code. The alignment between the intermediate universal code representation and the final code solution significantly improves the quality of the generated code. The experimental results demonstrate that UniCoder with the universal code significantly outperforms the previous prompting methods by a large margin, showcasing the effectiveness of the structural clues in pseudo-code.

We study the task of zero-shot vision-and-language navigation (ZS-VLN), a practical yet challenging problem in which an agent learns to navigate following a path described by language instructions without requiring any path-instruction annotation data. Normally, the instructions have complex grammatical structures and often contain various action descriptions (e.g., "proceed beyond", "depart from"). How to correctly understand and execute these action demands is a critical problem, and the absence of annotated data makes it even more challenging. Note that a well-educated human being can easily understand path instructions without the need for any special training. In this paper, we propose an action-aware zero-shot VLN method (A^2Nav) by exploiting the vision-and-language ability of foundation models. Specifically, the proposed method consists of an instruction parser and an action-aware navigation policy. The instruction parser utilizes the advanced reasoning ability of large language models (e.g., GPT-3) to decompose complex navigation instructions into a sequence of action-specific object navigation sub-tasks. Each sub-task requires the agent to localize the object and navigate to a specific goal position according to the associated action demand. To accomplish these sub-tasks, an action-aware navigation policy is learned from freely collected action-specific datasets that reveal distinct characteristics of each action demand. We use the learned navigation policy for executing sub-tasks sequentially to follow the navigation instruction. Extensive experiments show A^2Nav achieves promising ZS-VLN performance and even surpasses the supervised learning methods on R2R-Habitat and RxR-Habitat datasets.