Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments
利用机器学习量子力学力场，基于多种化学片段训练的生物分子动力学
期刊:Science Advances
影响因子:12.5
doi:10.1126/sciadv.adn4397
Unke, Oliver T; Stöhr, Martin; Ganscha, Stefan; Unterthiner, Thomas; Maennel, Hartmut; Kashubin, Sergii; Ahlin, Daniel; Gastegger, Michael; Medrano Sandonas, Leonardo; Berryman, Joshua T; Tkatchenko, Alexandre; Müller, Klaus-Robert
