Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data.
Yanze WuHuai SunLiang WuJoshua D. DeetzPublished in: J. Comput. Chem. (2019)
Keyphrases
- simulation data
- complex systems
- probabilistic model
- parameter estimation
- statistical models
- complex data
- physical processes
- decision making
- accurate models
- mathematical models
- data sets
- experimental data
- statistical model
- computational models
- numerical simulations
- prior knowledge
- bayesian networks
- case study
- social networks