--- dataset_info: - config_name: BACE-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: pIC50 dtype: float64 - name: BACE_inhibition dtype: int64 splits: - name: train num_bytes: 99520461.8 num_examples: 5440 - name: validation num_bytes: 8833985.0 num_examples: 480 - name: test num_bytes: 5521407.0 num_examples: 320 download_size: 11536918 dataset_size: 113875853.8 - 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_600-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 - 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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_689-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-689 dtype: int64 splits: - name: validation num_bytes: 184196919.35 num_examples: 11205 - name: train num_bytes: 849632772.35 num_examples: 50705 - name: test num_bytes: 174829011.7 num_examples: 10810 download_size: 243054913 dataset_size: 1208658703.4 - 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 - 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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: ames_mutagenicity-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: mutagenic dtype: int64 splits: - name: train num_bytes: 1428336821.65 num_examples: 89395 - name: validation num_bytes: 234009942.77 num_examples: 13471 - name: test num_bytes: 507954367.3 num_examples: 32490 download_size: 143458840 dataset_size: 2170301131.7200003 - 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: carcinogens-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: carcinogen dtype: int64 splits: - name: train num_bytes: 65285423.2 num_examples: 3460 - name: test num_bytes: 15846062.0 num_examples: 820 - name: validation num_bytes: 11868183.0 num_examples: 580 download_size: 5021063 dataset_size: 92999668.2 - config_name: cav3_t-type_calcium_channels_butkiewicz-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: activity_cav3_t_type_calcium_channels dtype: int64 splits: - name: validation num_bytes: 4550404154.06 num_examples: 269838 - name: train num_bytes: 21798515255.43 num_examples: 1290689 - name: test num_bytes: 4878290266.4 num_examples: 296020 download_size: 2054737953 dataset_size: 31227209675.89 - 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: - 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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: cyp_p450_2c9_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: CYP2C9_inhibition dtype: int64 splits: - name: train num_bytes: 2765587045.2 num_examples: 161260 - name: validation num_bytes: 583893449.8 num_examples: 33540 - name: test num_bytes: 642829828.6 num_examples: 38280 download_size: 241298093 dataset_size: 3992310323.6 - config_name: cyp_p450_2d6_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: CYP2D6_inhibition dtype: int64 splits: - name: train num_bytes: 2982589303.6 num_examples: 175380 - name: validation num_bytes: 621419095.2 num_examples: 36660 - name: test num_bytes: 697799675.2 num_examples: 42060 download_size: 253733934 dataset_size: 4301808074.0 - config_name: cyp_p450_3a4_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: CYP3A4_inhibition dtype: int64 splits: - name: test num_bytes: 647706967.0 num_examples: 38800 - name: train num_bytes: 2854403887.2 num_examples: 165960 - name: validation num_bytes: 585855254.6 num_examples: 34280 download_size: 221715542 dataset_size: 4087966108.7999997 - config_name: half_life_obach-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: string - 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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: herg_blocker dtype: int64 splits: - name: train num_bytes: 2247897621.56 num_examples: 162488 - name: validation num_bytes: 544638587.51 num_examples: 39273 - name: test num_bytes: 436410069.41 num_examples: 32243 download_size: 217624532 dataset_size: 3228946278.4799995 - 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: human_intestinal_absorption-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: absorption_HIA_Hou dtype: int64 splits: - name: test num_bytes: 40820150.43 num_examples: 2489 - name: validation num_bytes: 19400331.45 num_examples: 1235 - name: train num_bytes: 101416187.13 num_examples: 6099 download_size: 10652471 dataset_size: 161636669.01 - config_name: ld50_catmos-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: Canonical_QSARr dtype: string - name: CATMoS_LD50_mgkg dtype: float64 - name: num_ghose_violations dtype: int64 - name: num_lead_likeness_violations dtype: int64 - name: num_lipinski_violations dtype: int64 - name: molecular_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: log10_LD50 dtype: float64 - name: Name dtype: string splits: - name: train num_bytes: 723062373.15 num_examples: 61145 - name: test num_bytes: 5406724.0 num_examples: 469 - name: validation num_bytes: 3927739.0 num_examples: 357 download_size: 110718808 dataset_size: 732396836.15 - config_name: nr_ar_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 - 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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-ER dtype: int64 splits: - name: train num_bytes: 857942185.05 num_examples: 78015 - name: test num_bytes: 411181267.22 num_examples: 35406 - name: validation num_bytes: 143877656.18 num_examples: 11214 download_size: 90477269 dataset_size: 1413001108.45 - config_name: opv-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: ID No. dtype: int64 - name: Nickname dtype: string - name: Ref. 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name: validation num_bytes: 70679211.4 num_examples: 3820 - name: test num_bytes: 115837040.6 num_examples: 6880 download_size: 26291803 dataset_size: 483630656.20000005 - config_name: smiles_to_3d-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: 'Unnamed: 0.1' dtype: int64 - name: 'Unnamed: 0' dtype: int64 - name: xyz dtype: string - name: mol2000 dtype: string - name: mol3000 dtype: string - name: is_longer_than_allowed dtype: bool splits: - name: train num_bytes: 8621748522.31 num_examples: 448413 download_size: 1315925161 dataset_size: 8621748522.31 - 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 - config_name: thermosol-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: target dtype: float64 splits: - name: validation num_bytes: 19354847.65 num_examples: 1395 - name: test num_bytes: 15779359.95 num_examples: 1185 - name: train num_bytes: 84915074.8 num_examples: 6140 download_size: 23617234 dataset_size: 120049282.39999999 - config_name: uniprot_binding_sites_multiple-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: sequence dtype: string - name: start_binding_site dtype: int64 - name: end_binding_site dtype: int64 splits: - name: train num_bytes: 14978841938.82 num_examples: 771186 - name: test num_bytes: 3190333642.84 num_examples: 220332 - name: validation num_bytes: 209416866.86 num_examples: 10578 download_size: 1049233833 dataset_size: 18378592448.52 - config_name: volume_of_distribution_at_steady_state_lombardo_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: compound_name dtype: string - name: VDss_Lombardo dtype: float64 splits: - name: test num_bytes: 66498332.8 num_examples: 4040 - name: train num_bytes: 238713046.0 num_examples: 13700 - name: validation num_bytes: 58614877.8 num_examples: 3240 download_size: 19886432 dataset_size: 363826256.6 configs: - config_name: BACE-multimodal data_files: - split: train path: BACE-multimodal/train-* - split: validation path: BACE-multimodal/validation-* - split: test path: BACE-multimodal/test-* - 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_600-multimodal data_files: - split: train path: MUV_600-multimodal/train-* - split: test path: MUV_600-multimodal/test-* - split: validation path: MUV_600-multimodal/validation-* - 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_689-multimodal data_files: - split: validation path: MUV_689-multimodal/validation-* - split: train path: MUV_689-multimodal/train-* - split: test path: MUV_689-multimodal/test-* - 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: ames_mutagenicity-multimodal data_files: - split: train path: ames_mutagenicity-multimodal/train-* - split: validation path: ames_mutagenicity-multimodal/validation-* - split: test path: ames_mutagenicity-multimodal/test-* - 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: carcinogens-multimodal data_files: - split: train path: carcinogens-multimodal/train-* - split: test path: carcinogens-multimodal/test-* - split: validation path: carcinogens-multimodal/validation-* - config_name: cav3_t-type_calcium_channels_butkiewicz-multimodal data_files: - split: validation path: cav3_t-type_calcium_channels_butkiewicz-multimodal/validation-* - split: train path: cav3_t-type_calcium_channels_butkiewicz-multimodal/train-* - split: test path: cav3_t-type_calcium_channels_butkiewicz-multimodal/test-* - 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: clearance_astrazeneca-multimodal data_files: - split: train path: clearance_astrazeneca-multimodal/train-* - split: test path: clearance_astrazeneca-multimodal/test-* - split: validation path: clearance_astrazeneca-multimodal/validation-* - 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: cyp_p450_2c9_inhibition_veith_et_al-multimodal data_files: - split: train path: cyp_p450_2c9_inhibition_veith_et_al-multimodal/train-* - split: validation path: cyp_p450_2c9_inhibition_veith_et_al-multimodal/validation-* - split: test path: cyp_p450_2c9_inhibition_veith_et_al-multimodal/test-* - config_name: cyp_p450_2d6_inhibition_veith_et_al-multimodal data_files: - split: train path: cyp_p450_2d6_inhibition_veith_et_al-multimodal/train-* - split: validation path: cyp_p450_2d6_inhibition_veith_et_al-multimodal/validation-* - split: test path: cyp_p450_2d6_inhibition_veith_et_al-multimodal/test-* - config_name: cyp_p450_3a4_inhibition_veith_et_al-multimodal data_files: - split: test path: cyp_p450_3a4_inhibition_veith_et_al-multimodal/test-* - split: train path: cyp_p450_3a4_inhibition_veith_et_al-multimodal/train-* - split: validation path: cyp_p450_3a4_inhibition_veith_et_al-multimodal/validation-* - config_name: half_life_obach-multimodal data_files: - split: train path: half_life_obach-multimodal/train-* - split: test path: half_life_obach-multimodal/test-* - split: validation path: half_life_obach-multimodal/validation-* - config_name: herg_blockers-multimodal data_files: - split: train path: herg_blockers-multimodal/train-* - split: test path: herg_blockers-multimodal/test-* - split: validation path: herg_blockers-multimodal/validation-* - config_name: herg_karim_et_al-multimodal data_files: - split: train path: herg_karim_et_al-multimodal/train-* - split: validation path: herg_karim_et_al-multimodal/validation-* - split: test path: herg_karim_et_al-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: human_intestinal_absorption-multimodal data_files: - split: test path: human_intestinal_absorption-multimodal/test-* - split: validation path: human_intestinal_absorption-multimodal/validation-* - split: train path: human_intestinal_absorption-multimodal/train-* - config_name: ld50_catmos-multimodal data_files: - split: train path: ld50_catmos-multimodal/train-* - split: test path: ld50_catmos-multimodal/test-* - split: validation path: ld50_catmos-multimodal/validation-* - config_name: nr_ar_tox21-multimodal data_files: - split: train path: nr_ar_tox21-multimodal/train-* - split: test path: nr_ar_tox21-multimodal/test-* - split: validation path: nr_ar_tox21-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: nr_er_tox21-multimodal data_files: - split: train path: nr_er_tox21-multimodal/train-* - split: test path: nr_er_tox21-multimodal/test-* - split: validation path: nr_er_tox21-multimodal/validation-* - config_name: opv-multimodal data_files: - split: train path: opv-multimodal/train-* - config_name: sarscov2_vitro_touret-multimodal data_files: - split: train path: sarscov2_vitro_touret-multimodal/train-* - split: validation path: sarscov2_vitro_touret-multimodal/validation-* - split: test path: sarscov2_vitro_touret-multimodal/test-* - config_name: smiles_to_3d-multimodal data_files: - split: train path: smiles_to_3d-multimodal/train-* - 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-* - config_name: thermosol-multimodal data_files: - split: validation path: thermosol-multimodal/validation-* - split: test path: thermosol-multimodal/test-* - split: train path: thermosol-multimodal/train-* - config_name: uniprot_binding_sites_multiple-multimodal data_files: - split: train path: uniprot_binding_sites_multiple-multimodal/train-* - split: test path: uniprot_binding_sites_multiple-multimodal/test-* - split: validation path: uniprot_binding_sites_multiple-multimodal/validation-* - config_name: volume_of_distribution_at_steady_state_lombardo_et_al-multimodal data_files: - split: test path: volume_of_distribution_at_steady_state_lombardo_et_al-multimodal/test-* - split: train path: volume_of_distribution_at_steady_state_lombardo_et_al-multimodal/train-* - split: validation path: volume_of_distribution_at_steady_state_lombardo_et_al-multimodal/validation-* ---