NSGA-III genetic optimization of LJ force field parameters for TBP, accelerated by a neural network surrogate, achieves 23% average error on thermophysical properties.
Automated development of force fields for the calculation of thermodynamic properties: acetonitrile as a case study
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Molecular Dynamics Force Field Genetic Optimization for Tri-n-butyl Phosphate Liquid
NSGA-III genetic optimization of LJ force field parameters for TBP, accelerated by a neural network surrogate, achieves 23% average error on thermophysical properties.