Training and testing datasets in "Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy".
View DatasetTang, Hao;Xiao, Brian;He, Wenhao;Subasic, Pero;Harutyunyan, Avetik R.;Wang, Yao;Liu, Fang;Xu, Haowei;Li, Ju
Description
Training and testing dataset for the MEHnet model on hydrocarbon molecules (hydrocarbons.tar.gz) and the QM9 dataset (QM9.tar.gz). We also include the raw computational data files and scripts to analyze the raw data files in Raw_data_and_scripts.zip.
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Publication Details
DOI
Publisher
figshare
Subfield
Artificial Intelligence
Field
Computer Science
Domain
Physical Sciences
Confidence Score
46%
Source
Scholar Data Model
Keywords
Computational Chemistry