Pretrained UMA model reproduces chemisorbed S and O coverage under 15 eV O+ and O2+ bombardment on WS2 without fine-tuning; fine-tuning lowers energy MAE to 4.5e-3 eV/atom and force MAE to 0.076 eV/Å.
Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials
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Bayesian optimization with Gaussian processes unifies minimization, single-point saddle searches, and double-ended path searches on potential energy surfaces through a shared six-step surrogate loop using derivative observations and inverse-distance kernels.
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A Tutorial Review of Bayesian Optimization with Gaussian Processes to Accelerate Stationary Point Searches
Bayesian optimization with Gaussian processes unifies minimization, single-point saddle searches, and double-ended path searches on potential energy surfaces through a shared six-step surrogate loop using derivative observations and inverse-distance kernels.