279 citations · 302 across the 9 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2021★ 1 cited
Graph Energy-based Model for Substructure Preserving Molecular Design
Ryuichiro Hataya, Hideki Nakayama, Kazuki Yoshizoe
It is common practice for chemists to search chemical databases based on substructures of compounds for finding molecules with desired properties. The purpose of de novo molecular…
physics.chem-ph2017★ 279 cited
ChemTS: An Efficient Python Library for de novo Molecular Generation
Xiufeng Yang, Jinzhe Zhang, Kazuki Yoshizoe +2
Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of…