Datasets:
Languages:
English
Size:
10M - 100M
ArXiv:
Tags:
chemistry
scientific-language-interfaced-data
multimodality-data
molecular-imaging
tabular-data
chemistry-mlift
License:
metadata
dataset_info:
- config_name: MUV_644-multimodal
features:
- name: IMAGE
dtype: image
- name: template
dtype: string
- name: template_original
dtype: string
- name: SMILES
dtype: string
- name: SMILES_ORIGINAL
dtype: string
- name: SELFIES
dtype: string
- name: InChI
dtype: string
- name: IUPAC
dtype: string
- name: split
dtype: string
- name: MUV-644
dtype: int64
splits:
- name: train
num_bytes: 644603403.95
num_examples: 50685
- name: validation
num_bytes: 142765090.65
num_examples: 11095
- name: test
num_bytes: 140696973.15
num_examples: 11145
download_size: 186042451
dataset_size: 928065467.75
- config_name: nr_aromatase_tox21-multimodal
features:
- name: IMAGE
dtype: image
- name: template
dtype: string
- name: template_original
dtype: string
- name: SMILES
dtype: string
- name: SMILES_ORIGINAL
dtype: string
- name: SELFIES
dtype: string
- name: InChI
dtype: string
- name: IUPAC
dtype: string
- name: split
dtype: string
- name: compound_id
dtype: string
- name: toxicity_NR-Aromatase
dtype: int64
splits:
- name: train
num_bytes: 797420616.36
num_examples: 72828
- name: test
num_bytes: 387832261.33
num_examples: 33159
- name: validation
num_bytes: 140139402.75
num_examples: 11025
download_size: 84869920
dataset_size: 1325392280.44
configs:
- config_name: MUV_644-multimodal
data_files:
- split: train
path: MUV_644-multimodal/train-*
- split: validation
path: MUV_644-multimodal/validation-*
- split: test
path: MUV_644-multimodal/test-*
- config_name: nr_aromatase_tox21-multimodal
data_files:
- split: train
path: nr_aromatase_tox21-multimodal/train-*
- split: test
path: nr_aromatase_tox21-multimodal/test-*
- split: validation
path: nr_aromatase_tox21-multimodal/validation-*