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.
AiiDA: Automated interactive infrastructure and database for computational science.Computational Materials Science, 111:218–230, January 2016
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
stat.ML 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
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.