PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry - Nakata, Maho; Shimazaki, Tomomi (Journal of chemical information and modeling, 2017)
Keywords: Chemistry; Databases, Factual; Density functional theory; Drug Design; Electronic structure; Electrons; Machine learning; Mathematical analysis; Molecular structure; Molecules; Organic materials; Public domain; Quantum chemistry; Quantum Theory; Representations; Strings; Support Vector Machine; Time dependence