Feb, 2021
结合机器学习与计算化学以预测化学系统的观察结果
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger...
TL;DR新颖的应用机器学习与计算化学方法在分子建模、材料建模、药物设计等方面取得了可靠且富有洞见的预测结果。