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---
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license: apache-2.0
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configs:
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- config_name: LFC
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data_files:
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- split: train
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path: LFC/train-*
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- split: validation
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path: LFC/validation-*
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- split: test
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path: LFC/test-*
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- config_name: ic50_new200
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data_files:
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- split: train
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path: ic50_new200/train-*
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- split: validation
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path: ic50_new200/validation-*
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- split: test
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path: ic50_new200/test-*
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- config_name: nih_ic50
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data_files:
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- split: train
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path: nih_ic50/train-*
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- split: validation
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path: nih_ic50/validation-*
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- split: test
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path: nih_ic50/test-*
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- config_name: nih_pe
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data_files:
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- split: train
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path: nih_pe/train-*
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- split: validation
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path: nih_pe/validation-*
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- split: test
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path: nih_pe/test-*
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dataset_info:
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- config_name: LFC
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features:
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- name: x1
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struct:
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- name: edge_index
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list:
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list: int64
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- name: edge_attr
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list:
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list: int64
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- name: x
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list:
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list: int64
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- name: smiles
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dtype: string
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- name: FC
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dtype: float64
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- name: x2
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struct:
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- name: edge_index
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list:
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list: int64
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- name: edge_attr
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list:
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list: int64
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- name: x
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list:
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list: int64
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- name: smiles
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dtype: string
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- name: FC
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dtype: float64
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- name: '1'
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dtype: int64
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splits:
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- name: train
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num_bytes: 97991633
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num_examples: 9612
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- name: validation
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num_bytes: 12448640
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num_examples: 1201
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- name: test
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num_bytes: 12378186
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num_examples: 1203
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download_size: 3469865
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dataset_size: 122818459
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- config_name: ic50_new200
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features:
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- name: x1
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struct:
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- name: edge_index
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list:
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list: int64
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- name: edge_attr
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list:
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list: int64
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- name: x
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list:
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list: int64
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- name: smiles
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dtype: string
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- name: FC
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dtype: float64
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- name: x2
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struct:
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- name: edge_index
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list:
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list: int64
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- name: edge_attr
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list:
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list: int64
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- name: x
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list:
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list: int64
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- name: smiles
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dtype: string
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- name: FC
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dtype: float64
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- name: '1'
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dtype: int64
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splits:
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- name: train
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num_bytes: 97991633
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num_examples: 9612
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- name: validation
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num_bytes: 12448640
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num_examples: 1201
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- name: test
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num_bytes: 12378186
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num_examples: 1203
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download_size: 3469865
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dataset_size: 122818459
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- config_name: nih_ic50
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features:
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- name: x1
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struct:
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- name: edge_index
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|
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list:
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|
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list: int64
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|
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- name: edge_attr
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list:
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list: int64
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- name: x
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list:
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list: int64
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- name: smiles
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dtype: string
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- name: log_IC50
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dtype: float64
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- name: x2
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struct:
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- name: edge_index
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list:
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list: int64
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|
|
- name: edge_attr
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list:
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|
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list: int64
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|
|
- name: x
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list:
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list: int64
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- name: smiles
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dtype: string
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- name: log_IC50
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dtype: float64
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- name: '1'
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dtype: int64
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splits:
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- name: train
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num_bytes: 468536997
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num_examples: 52211
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- name: validation
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num_bytes: 58566134
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num_examples: 6526
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- name: test
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num_bytes: 58542386
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|
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num_examples: 6527
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|
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download_size: 19981466
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|
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dataset_size: 585645517
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|
|
- config_name: nih_pe
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|
|
features:
|
|
|
- name: x1
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|
|
struct:
|
|
|
- name: edge_index
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|
|
list:
|
|
|
list: int64
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|
|
- name: edge_attr
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|
|
list:
|
|
|
list: int64
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|
|
- name: x
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|
|
list:
|
|
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list: int64
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|
|
- name: smiles
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dtype: string
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|
|
- name: P_E
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|
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dtype: float64
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|
|
- name: x2
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|
|
struct:
|
|
|
- name: edge_index
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|
|
list:
|
|
|
list: int64
|
|
|
- name: edge_attr
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|
|
list:
|
|
|
list: int64
|
|
|
- name: x
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|
|
list:
|
|
|
list: int64
|
|
|
- name: smiles
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|
|
dtype: string
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|
|
- name: P_E
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|
|
dtype: float64
|
|
|
- name: '1'
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|
|
dtype: int64
|
|
|
splits:
|
|
|
- name: train
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|
|
num_bytes: 237253348
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|
|
num_examples: 24264
|
|
|
- name: validation
|
|
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num_bytes: 29541537
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|
|
num_examples: 3033
|
|
|
- name: test
|
|
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num_bytes: 29732760
|
|
|
num_examples: 3034
|
|
|
download_size: 9675827
|
|
|
dataset_size: 296527645
|
|
|
---
|
|
|
|
