--- dataset_info: - config_name: BBBP-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: p_np dtype: int64 splits: - name: test num_bytes: 32413539.67 num_examples: 2541 - name: train num_bytes: 130615085.57 num_examples: 9611 - name: validation num_bytes: 25413225.68 num_examples: 1764 download_size: 28494474 dataset_size: 188441850.92000002 - 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_652-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-652 dtype: int64 splits: - name: validation num_bytes: 152446558.95 num_examples: 11585 - name: test num_bytes: 140116350.0 num_examples: 11000 - name: train num_bytes: 678914593.45 num_examples: 51835 download_size: 194387423 dataset_size: 971477502.4000001 - config_name: MUV_737-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-737 dtype: int64 splits: - name: validation num_bytes: 139903690.3 num_examples: 10690 - name: train num_bytes: 670348714.4 num_examples: 51520 - name: test num_bytes: 143049047.6 num_examples: 11080 download_size: 187386830 dataset_size: 953301452.3000001 - config_name: MUV_846-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-846 dtype: int64 splits: - name: train num_bytes: 659232172.3 num_examples: 51690 - name: test num_bytes: 138018093.7 num_examples: 11010 - name: validation num_bytes: 136675848.05 num_examples: 10715 download_size: 183743661 dataset_size: 933926114.05 - 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: SIDER-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: hepatobiliary_disorders dtype: int64 - name: metabolism_and_nutrition_disorders dtype: int64 - name: eye_disorders dtype: int64 - name: musculoskeletal_and_connective_tissue_disorders dtype: int64 - name: gastrointestinal_disorders dtype: int64 - name: immune_system_disorders dtype: int64 - name: reproductive_system_and_breast_disorders dtype: int64 - name: neoplasms_benign_malignant_and_unspecified_(incl_cysts_and_polyps) dtype: int64 - name: general_disorders_and_administration_site_conditions dtype: int64 - name: endocrine_disorders dtype: int64 - name: surgical_and_medical_procedures dtype: int64 - name: vascular_disorders dtype: int64 - name: blood_and_lymphatic_system_disorders dtype: int64 - name: skin_and_subcutaneous_tissue_disorders dtype: int64 - name: congenital_familial_and_genetic_disorders dtype: int64 - name: infections_and_infestations dtype: int64 - name: respiratory_thoracic_and_mediastinal_disorders dtype: int64 - name: psychiatric_disorders dtype: int64 - name: renal_and_urinary_disorders dtype: int64 - name: pregnancy_puerperium_and_perinatal_conditions dtype: int64 - name: ear_and_labyrinth_disorders dtype: int64 - name: cardiac_disorders dtype: int64 - name: nervous_system_disorders dtype: int64 splits: - name: train num_bytes: 453618938.86 num_examples: 31878 - name: test num_bytes: 1892871.0 num_examples: 184 - name: validation num_bytes: 274164.0 num_examples: 23 download_size: 27396836 dataset_size: 455785973.86 - 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: caco2_wang-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: permeability dtype: float64 splits: - name: test num_bytes: 31776397.08 num_examples: 2584 - name: train num_bytes: 150876035.57 num_examples: 10811 - name: validation num_bytes: 24933949.7 num_examples: 1710 download_size: 13883554 dataset_size: 207586382.34999996 - 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: clintox-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: clinical_toxicity dtype: int64 splits: - name: train num_bytes: 234537091.9 num_examples: 17670 - name: test num_bytes: 67453862.81 num_examples: 5263 - name: validation num_bytes: 49762678.58 num_examples: 3534 download_size: 23562688 dataset_size: 351753633.29 - 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: cyp_p450_1a2_inhibition_veith_et_al-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: chembl_id dtype: float64 - name: CYP1A2_inhibition dtype: int64 splits: - name: test num_bytes: 513826184.6 num_examples: 39580 - name: train num_bytes: 2248885652.4 num_examples: 168720 - name: validation num_bytes: 474923847.0 num_examples: 34800 download_size: 198828699 dataset_size: 3237635684.0 - 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_atad5_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-ATAD5 dtype: int64 splits: - name: train num_bytes: 992391334.75 num_examples: 88725 - name: test num_bytes: 463974923.78 num_examples: 40194 - name: validation num_bytes: 173904208.07 num_examples: 13461 download_size: 104215405 dataset_size: 1630270466.6 - config_name: sr_mmp_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-MMP dtype: int64 splits: - name: train num_bytes: 718878177.1 num_examples: 65930 - name: test num_bytes: 343768345.11 num_examples: 30153 - name: validation num_bytes: 124458379.06 num_examples: 9538 download_size: 80973043 dataset_size: 1187104901.27 - 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: BBBP-multimodal data_files: - split: test path: BBBP-multimodal/test-* - split: train path: BBBP-multimodal/train-* - split: validation path: BBBP-multimodal/validation-* - 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_652-multimodal data_files: - split: validation path: MUV_652-multimodal/validation-* - split: test path: MUV_652-multimodal/test-* - split: train path: MUV_652-multimodal/train-* - config_name: MUV_737-multimodal data_files: - split: validation path: MUV_737-multimodal/validation-* - split: train path: MUV_737-multimodal/train-* - split: test path: MUV_737-multimodal/test-* - config_name: MUV_846-multimodal data_files: - split: train path: MUV_846-multimodal/train-* - split: test path: MUV_846-multimodal/test-* - split: validation path: MUV_846-multimodal/validation-* - 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: SIDER-multimodal data_files: - split: train path: SIDER-multimodal/train-* - split: test path: SIDER-multimodal/test-* - split: validation path: SIDER-multimodal/validation-* - config_name: aminoacids-multimodal data_files: - split: train path: aminoacids-multimodal/train-* - config_name: caco2_wang-multimodal data_files: - split: test path: caco2_wang-multimodal/test-* - split: train path: caco2_wang-multimodal/train-* - split: validation path: caco2_wang-multimodal/validation-* - 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: clintox-multimodal data_files: - split: train path: clintox-multimodal/train-* - split: test path: clintox-multimodal/test-* - split: validation path: clintox-multimodal/validation-* - 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: cyp_p450_1a2_inhibition_veith_et_al-multimodal data_files: - split: test path: cyp_p450_1a2_inhibition_veith_et_al-multimodal/test-* - split: train path: cyp_p450_1a2_inhibition_veith_et_al-multimodal/train-* - split: validation path: cyp_p450_1a2_inhibition_veith_et_al-multimodal/validation-* - 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_atad5_tox21-multimodal data_files: - split: train path: sr_atad5_tox21-multimodal/train-* - split: test path: sr_atad5_tox21-multimodal/test-* - split: validation path: sr_atad5_tox21-multimodal/validation-* - config_name: sr_mmp_tox21-multimodal data_files: - split: train path: sr_mmp_tox21-multimodal/train-* - split: test path: sr_mmp_tox21-multimodal/test-* - split: validation path: sr_mmp_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-* ---