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Found 2 papers, 1 papers with code
Differentiable Simulations for Enhanced Sampling of Rare Events
Simulating rare events, such as the transformation of a reactant into a product in a chemical reaction typically requires enhanced sampling techniques that rely on heuristically chosen collective variables (CVs).
Accurate large-scale simulations of siliceous zeolites by neural network potentials
The computational discovery and design of zeolites is a crucial part of the chemical industry.
Active Learning
Materials Science
