Datasets:
Languages:
English
Size:
10M - 100M
ArXiv:
Tags:
chemistry
scientific-language-interfaced-data
multimodality-data
molecular-imaging
tabular-data
chemistry-mlift
License:
| 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 | |
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| 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 | |
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| num_examples: 10445 | |
| - name: train | |
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| 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 | |
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| splits: | |
| - name: train | |
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| num_examples: 328390 | |
| - name: validation | |
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| 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-* | |