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BALM
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BALM-benchmark

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chemistry
deep learning
protein-ligand binding affinity
biology
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BALM-benchmark / README.md
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metadata
dataset_info:
  - config_name: bindingdb_filtered
    features:
      - Index: null
        dtype: int32
      - Drug_ID: null
        dtype: string
      - Drug: null
        dtype: string
      - Target_ID: null
        dtype: string
      - Target: null
        dtype: string
      - 'Y': null
        dtype: float32
    splits:
      - name: train
        num_examples: 24700
  - config_name: CATS
    features:
      - Index: null
        dtype: int32
      - Compound ID: null
        dtype: string
      - Drug: null
        dtype: string
      - IC50: null
        dtype: float32
      - Target: null
        dtype: string
      - 'Y': null
        dtype: float32
    splits:
      - name: train
        num_examples: 136
  - config_name: HSP9
    features:
      - Index: null
        dtype: int32
      - Dataset_ID: null
        dtype: string
      - 'Y': null
        dtype: float32
      - Drug: null
        dtype: string
      - Target: null
        dtype: string
    splits:
      - name: train
        num_examples: 180
  - config_name: leakypdb
    features:
      - Index: null
        dtype: int32
      - header: null
        dtype: string
      - smiles: null
        dtype: string
      - category: null
        dtype: string
      - seq: null
        dtype: string
      - resolution: null
        dtype: float32
      - date: null
        dtype: string
      - type: null
        dtype: string
      - new_split: null
        dtype: string
      - CL1: null
        dtype: bool
      - CL2: null
        dtype: bool
      - CL3: null
        dtype: bool
      - remove_for_balancing_val: null
        dtype: bool
      - kd/ki: null
        dtype: string
      - value: null
        dtype: float32
      - covalent: null
        dtype: bool
    splits:
      - name: train
        num_examples: 19443
  - config_name: Mpro
    features:
      - Index: null
        dtype: int32
      - Drug: null
        dtype: string
      - 'Y': null
        dtype: float32
      - Target: null
        dtype: string
    splits:
      - name: train
        num_examples: 2749
configs:
  - config_name: bindingdb_filtered
    data_files:
      - split: train
        path: bindingdb_filtered/train/data-*
  - config_name: CATS
    data_files:
      - split: train
        path: CATS/train/data-*
  - config_name: HSP9
    data_files:
      - split: train
        path: HSP9/train/data-*
  - config_name: leakypdb
    data_files:
      - split: train
        path: leakypdb/train/data-*
  - config_name: Mpro
    data_files:
      - split: train
        path: Mpro/train/data-*
license: cc-by-4.0
pretty_name: BALM-Benchmark

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