I am interested in exploring the use of machine learning tools to accelerate molecular dynamics simulation probably by training machine learning potentials. While I have found some papers that apply these concepts, I am having trouble finding good resources that can guide me in a clear and easy-to-understand way on how to proceed with developing:
- representations of chemical configurations,
- subsampling of databases,
- training a machine learning potential,
- use model to predict properties of materials
I am wondering if someone can direct me to some good resources that can help me learn these skills on my own.