Optimizing Lennard-Jones parameters by coupling single molecule and ensemble target data.
Robin StrickstrockMarco HülsmannDirk ReithKarl N. KirschnerPublished in: Comput. Phys. Commun. (2022)
Keyphrases
- input data
- data sets
- synthetic data
- data processing
- data points
- data sources
- training data
- measured data
- input variables
- data quality
- small number
- database
- statistical analysis
- data distribution
- data analysis
- computer systems
- image data
- high quality
- data collection
- data mining techniques
- database systems
- missing data
- test data
- original data
- knowledge discovery
- historical data
- streaming data
- stream data
- data structure