raphavlas/qm9_v2
收藏Hugging Face2026-03-27 更新2026-03-29 收录
下载链接：
https://hf-mirror.com/datasets/raphavlas/qm9_v2
下载链接
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资源简介：
---
dataset_info:
features:
- name: index
dtype: int64
- name: A
dtype: float64
- name: B
dtype: float64
- name: C
dtype: float64
- name: mu
dtype: float64
- name: alpha
dtype: float64
- name: homo
dtype: float64
- name: lumo
dtype: float64
- name: gap
dtype: float64
- name: r2
dtype: float64
- name: zpve
dtype: float64
- name: U0
dtype: float64
- name: U
dtype: float64
- name: H
dtype: float64
- name: G
dtype: float64
- name: Cv
dtype: float64
- name: smiles
dtype: string
- name: canonsmiles
dtype: string
- name: isSmilesEqual
dtype: bool
- name: generic_scaffold
dtype: string
- name: scaffold
dtype: string
- name: rdkit_WT
dtype: float64
- name: rdkit_MR
dtype: float64
- name: rdkit_LogP
dtype: float64
- name: rdkit_HA
dtype: float64
- name: rdkit_HD
dtype: float64
splits:
- name: train
num_bytes: 29469384.608357918
num_examples: 123885
- name: test
num_bytes: 1189384.6958210405
num_examples: 5000
- name: validation
num_bytes: 1189384.6958210405
num_examples: 5000
download_size: 24618160
dataset_size: 31848153.999999996
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: test
path: data/test-*
- split: validation
path: data/validation-*
---
提供机构：
raphavlas
