nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials.
Ryo KobayashiPublished in: J. Open Source Softw. (2021)
Keyphrases
- parameter optimization
- molecular dynamics
- machine learning
- genetic algorithm ga
- differential evolution
- support vector machine
- genetic algorithm
- parameter settings
- feature selection
- high performance computing
- molecular dynamics simulations
- parameter estimation
- scientific data
- computer vision
- protein folding
- data mining
- fluid flow
- pid controller
- supervised learning
- optimization algorithm
- missing data
- model selection
- hyperparameters