most citedBayesian Hierarchical Models for Quantitative Estimates for Performance metrics applied to Saddle Search Algorithms

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stat.ML2026

A Tutorial Review of Bayesian Optimization with Gaussian Processes to Accelerate Stationary Point Searches

Rohit Goswami

Building local surrogates to accelerate stationary point searches on potential energy surfaces spans decades of effort. Done correctly, surrogates can reduce the number of expensiv…