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