most citedBoFire: Bayesian Optimization Framework Intended for Real Experiments

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cond-mat.mtrl-sci2023

Learning a reactive potential for silica-water through uncertainty attribution

Swagata Roy, Johannes P. Dürholt, Thomas S. Asche +2

The reactivity of silicates in an aqueous solution is relevant to various chemistries ranging from silicate minerals in geology, to the C-S-H phase in cement, nanoporous zeolite ca…