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资源简介：
train qm8 dataset
应用场景：
创建时间：
2024-02-19
相关数据集
modelforge curated dataset: GEOM QM9
Modelforge Curated GEOM QM9 Dataset:- Full Dataset- Version: full_dataset_v1.0: This provides a curated hdf5 file for the QM9 subset of the Geometric Ensemble Of Molecules (GEOM) datase (https://doi.
Zenodo2026-06-10 更新50
Metadata record for: QM7-X, a dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
This dataset contains key characteristics about the data described in the Data Descriptor QM7-X, a dataset of quantum-mechanical properties spanning the chemical space of small organic molecules.
NIAID Data Ecosystem30
training_data.tar.bz2
Contains a number of molecule structures with the following information calculated at the wB97xD/6-31G(d) level of theory using Gaussian 09: Coordinates [Å] Atomization Energy [kcal/mol] Total Energy
NIAID Data Ecosystem10
Molecular Representation Matters: Comparative Evaluation of Fingerprints, RDKit Descriptors, and Hashing Effects
Molecular representations largely determine the learnability of quantum-chemical properties with machine learning. In order to find the most appropriate way to represent molecules in chemoinformatic s
Figshare2026-02-07 更新40
PCQM4M-LSC
PCQM4M-LSC dataset appearing in "https://arxiv.org/pdf/2103.09430.pdf" converted to HDF5 format.
Zenodo2021-09-11 更新10
