Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations.
Xiang FuZhenghao WuWujie WangTian XieSinan KetenRafael Gómez-BombarelliTommi S. JaakkolaPublished in: Trans. Mach. Learn. Res. (2023)
Keyphrases
- machine learning
- computer vision
- decision trees
- text mining
- information extraction
- evaluation model
- force field
- molecular dynamics
- machine learning methods
- learning systems
- machine learning algorithms
- external forces
- interdisciplinary field
- knowledge discovery
- data analysis
- pattern recognition
- real world
- force sensing
- neural network
- evaluation methods
- evaluation criteria
- evaluation method
- text classification
- supervised learning
- data mining