Toward a simple yet efficient cost function for the optimization of Gaussian process regression model hyperparameters
FFLUX is a novel machine-learnt force field using pre-trained Gaussian process regression (GPR) models to predict energies and multipole moments of quantum atoms in molecular dynamic simulations. At the heart of FFLUX lies the program FEREBUS, a Fortran90 and OpenMP-parallelized regression engine, w...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2023-09-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0151033 |