In Current opinion in structural biology
Recent advances in data science are impacting the development of classical force fields. Here we review some ideas and techniques from data science that have been used in force field development, including database construction, atom typing, and machine learning potentials. We highlight how new tools such as active learning and automatic differentiation are facilitating the generation of target data and the direct fitting with macroscopic observables. Philosophical changes on how force field models should be built and used are also discussed. It's inspiring that more accurate biomolecular force fields can be developed with the aid of data science techniques.
Ding Ye, Yu Kuang, Huang Jing
2022-Nov-30
Data Science, Force Field, Machine Learning, Molecular Dynamics Simulation, Molecular Modeling
