PubChemQC B3LYP/6-31G//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G calculations.

Maho Nakata Toshiyuki Maeda

Published in: CoRR (2023)

Keyphrases

molecular structure
database
benchmark datasets
high quality
text classification
feature set
university library
chemical reactions
design automation
chemical compounds
synthetic datasets
object detection
control system
evolutionary algorithm
face recognition
three dimensional
social networks