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: CoRR (2022)
Keyphrases
- machine learning
- quantitative evaluation
- explanation based learning
- data mining
- molecular dynamics
- comparative analysis
- evaluation method
- natural language processing
- active learning
- computer vision
- natural language
- information extraction
- numerical simulations
- simulation model
- computer science
- three dimensional
- molecular dynamics simulations
- force sensing
- external forces
- neural network
- force field
- learning algorithm
- evaluation model
- evaluation methods
- artificial intelligence
- machine learning algorithms
- pattern recognition
- supervised learning
- expert systems
- data analysis