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Datasets:
BALM
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BALM-benchmark

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Size:
10K - 100K
Tags:
chemistry
deep learning
protein-ligand binding affinity
biology
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License:
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BALM-benchmark / README.md
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metadata
dataset_info:
  - config_name: bindingdb_filtered
    features:
      - name: Index
        dtype: string
      - name: Drug_ID
        dtype: string
      - name: Drug
        dtype: string
      - name: Target_ID
        dtype: string
      - name: Target
        dtype: string
      - name: 'Y'
        dtype: float32
    splits:
      - name: train
        num_examples: 24700
  - config_name: CATS
    features:
      - name: Index
        dtype: string
      - name: Compound ID
        dtype: string
      - name: Drug
        dtype: string
      - name: IC50
        dtype: float32
      - name: Target
        dtype: string
      - name: 'Y'
        dtype: float32
    splits:
      - name: train
        num_examples: 136
  - config_name: HSP9
    features:
      - name: Index
        dtype: string
      - name: 'Y'
        dtype: float32
      - name: Drug
        dtype: string
      - name: Target
        dtype: string
    splits:
      - name: train
        num_examples: 180
  - config_name: leakypdb
    features:
      - name: Index
        dtype: string
      - name: header
        dtype: string
      - name: smiles
        dtype: string
      - name: category
        dtype: string
      - name: seq
        dtype: string
      - name: resolution
        dtype: float32
      - name: date
        dtype: string
      - name: type
        dtype: string
      - name: new_split
        dtype: string
      - name: CL1
        dtype: bool
      - name: CL2
        dtype: bool
      - name: CL3
        dtype: bool
      - name: remove_for_balancing_val
        dtype: bool
      - name: kd/ki
        dtype: string
      - name: value
        dtype: float32
      - name: covalent
        dtype: bool
    splits:
      - name: train
        num_examples: 19443
  - config_name: Mpro
    features:
      - name: Index
        dtype: string
      - name: Drug
        dtype: string
      - name: 'Y'
        dtype: float32
      - name: Target
        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
tags:
  - chemistry
  - biology
size_categories:
  - 10K<n<100K

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