Upload zinc250k/metadata.json with huggingface_hub
Browse files- zinc250k/metadata.json +66 -0
zinc250k/metadata.json
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{
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"dataset": "zinc250k",
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"n_samples": 249455,
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"feature_dim": 14,
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"feature_names": [
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"MolWt",
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"HeavyAtomCount",
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"NumHeteroatoms",
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"NumValenceElectrons",
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"TPSA",
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"MolMR",
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"HBA",
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"HBD",
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"NumRotatableBonds",
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"RingCount",
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"NumAromaticRings",
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"FractionCSP3",
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"BalabanJ",
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"BertzCT"
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],
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"label_names": [
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"logP",
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"QED",
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"SAS"
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],
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"raw_csv": "/home/yangze/Metric_Shift/Metric-Shift-Benchmark-cleaned/data/zinc250k/250k_rndm_zinc_drugs_clean_3.csv",
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"download_url": "https://raw.githubusercontent.com/aspuru-guzik-group/chemical_vae/master/models/zinc_properties/250k_rndm_zinc_drugs_clean_3.csv",
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"pair_filter": {
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"correlation_type": "spearman",
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"max_abs_correlation": 0.95,
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"formula_excluded_pairs": []
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},
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"valid_pairs": [
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{
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"source": "QED",
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"target": "SAS",
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"correlation": 0.124191
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},
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{
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"source": "SAS",
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"target": "QED",
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"correlation": 0.124191
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},
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{
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"source": "QED",
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"target": "logP",
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"correlation": -0.205854
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},
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{
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"source": "logP",
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"target": "QED",
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"correlation": -0.205854
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},
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{
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"source": "SAS",
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"target": "logP",
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"correlation": -0.459646
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},
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{
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"source": "logP",
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"target": "SAS",
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"correlation": -0.459646
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}
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],
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"excluded_pairs": []
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}
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