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

no code implementations • 29 May 2023 • Maho Nakata, Toshiyuki Maeda

This article presents the "PubChemQC B3LYP/6-31G*//PM6" dataset, containing electronic properties of 85, 938, 443 molecules.

Drug Discovery

PubChemQC PM6: A dataset of 221 million molecules with optimized molecular geometries and electronic properties

no code implementations • 12 Apr 2019 • Maho Nakata, Tomomi Shimazaki, Masatomo Hashimoto, Toshiyuki Maeda

We report on the largest dataset of optimized molecular geometries and electronic properties calculated by the PM6 method for 92. 9% of the 91. 2 million molecules cataloged in PubChem Compounds retrieved on Aug. 29, 2016.

Chemical Physics Materials Science

Skill Analysis with Time Series Image Data

no code implementations • 21 Jan 2014 • Toshiyuki Maeda, Masanori Fujii, Isao Hayashi

We present a skill analysis with time series image data using data mining methods, focused on table tennis.

Time Series Time Series Analysis