【論文】SPACIER: on-demand polymer design with fully automated all-atom classical molecular dynamics integrated into machine learning pipelines

Shun Nanjo, Arifin, Hayato Maeda, Yoshihiro Hayashi, Kan Hatakeyama-Sato, Ryoji Himeno, Teruaki Hayakawa, Ryo Yoshida, SPACIER: on-demand polymer design with fully automated all-atom classical molecular dynamics integrated into machine learning pipelines. npj Comput Mater 11, Article number: 16 (2025). DOI: 10.1038/s41524-024-01492-3