PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry

• Published in: Journal of chemical information and modeling Vol. 57; no. 6; pp. 1300 - 1308
• Main Authors: Nakata, Maho, Shimazaki, Tomomi
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 26.06.2017
• Subjects: 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

Large-scale molecular databases play an essential role in the investigation of various subjects such as the development of organic materials, in silico drug design, and data-driven studies with machine learning. We have developed a large-scale quantum chemistry database based on first-principles met...