--- dataset_info: - config_name: MUV_466-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-466 dtype: int64 splits: - name: validation num_bytes: 145301793.1 num_examples: 11130 - name: test num_bytes: 143849575.95 num_examples: 10985 - name: train num_bytes: 684083989.7 num_examples: 52010 download_size: 191390704 dataset_size: 973235358.75 - 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: MUV_859-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-859 dtype: int64 splits: - name: validation num_bytes: 133496436.15 num_examples: 10445 - name: train num_bytes: 670512570.5 num_examples: 51750 - name: test num_bytes: 145942552.8 num_examples: 11440 download_size: 186676107 dataset_size: 949951559.45 - config_name: aminoacids-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: aminoacid_name dtype: string - name: three_letter_code dtype: string - name: one_letter_code dtype: string - name: type dtype: string splits: - name: train num_bytes: 1080496.0 num_examples: 100 download_size: 214349 dataset_size: 1080496.0 - config_name: chebi_20-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: int64 - name: description dtype: string splits: - name: train num_bytes: 4595262069.3 num_examples: 328390 - name: validation num_bytes: 2511842.0 num_examples: 160 - name: test num_bytes: 4115932.0 num_examples: 330 download_size: 511908414 dataset_size: 4601889843.3 - config_name: cyp3a4_substrate_carbonmangels-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_name dtype: string - name: CYP3A4_Substrate dtype: int64 splits: - name: validation num_bytes: 23046819.7 num_examples: 1710 - name: train num_bytes: 95550350.34 num_examples: 7182 - name: test num_bytes: 33898265.73 num_examples: 2679 download_size: 10289636 dataset_size: 152495435.77 - config_name: hiv-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: activity_HIV dtype: int64 splits: - name: train num_bytes: 7150719268.31 num_examples: 515413 - name: test num_bytes: 1744638529.57 num_examples: 130511 - name: validation num_bytes: 1470475294.46 num_examples: 104158 download_size: 689797030 dataset_size: 10365833092.34 - 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 - config_name: sr_p53_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_SR-p53 dtype: int64 splits: - name: train num_bytes: 847107765.27 num_examples: 77121 - name: test num_bytes: 407373354.09 num_examples: 35207 - name: validation num_bytes: 143952678.46 num_examples: 11058 download_size: 95003680 dataset_size: 1398433797.82 configs: - config_name: MUV_466-multimodal data_files: - split: validation path: MUV_466-multimodal/validation-* - split: test path: MUV_466-multimodal/test-* - split: train path: MUV_466-multimodal/train-* - 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: MUV_859-multimodal data_files: - split: validation path: MUV_859-multimodal/validation-* - split: train path: MUV_859-multimodal/train-* - split: test path: MUV_859-multimodal/test-* - config_name: aminoacids-multimodal data_files: - split: train path: aminoacids-multimodal/train-* - config_name: chebi_20-multimodal data_files: - split: train path: chebi_20-multimodal/train-* - split: validation path: chebi_20-multimodal/validation-* - split: test path: chebi_20-multimodal/test-* - config_name: cyp3a4_substrate_carbonmangels-multimodal data_files: - split: validation path: cyp3a4_substrate_carbonmangels-multimodal/validation-* - split: train path: cyp3a4_substrate_carbonmangels-multimodal/train-* - split: test path: cyp3a4_substrate_carbonmangels-multimodal/test-* - config_name: hiv-multimodal data_files: - split: train path: hiv-multimodal/train-* - split: test path: hiv-multimodal/test-* - split: validation path: hiv-multimodal/validation-* - 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-* - config_name: sr_p53_tox21-multimodal data_files: - split: train path: sr_p53_tox21-multimodal/train-* - split: test path: sr_p53_tox21-multimodal/test-* - split: validation path: sr_p53_tox21-multimodal/validation-* ---