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3 results in Keywords: Surrogate model

Theoretical and Computational Chemistry

Acceleration with Interpretability: Surrogate Model Based Collective Variable for Enhanced Sampling

Sompriya Chatterjee, Dhiman Ray

Version 1 posted 27 November 2024

234

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Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction

Raul Flores, Christopher Paolucci, Kirsten Winther, Ankit Jain, Jose Antonio Garrido Torres, Muratahan Aykol, Joseph H. Montoya, Jens Kehlet Nørskov, Michal Bajdich, Thomas Bligaard

Version 1 posted 06 May 2020

1,183

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Efficient machine learning based surrogate models for surface kinetics by approximating the rates of the rate-determining steps

Felix Döppel, Martin Votsmeier

Version 1 posted 29 March 2022

581

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