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machine learning interatomic potentials

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2 results in Keywords: machine learning interatomic potentials

Theoretical and Computational Chemistry

Capturing Excited State Proton Transfer Dynamics with Reactive Machine Learning Potentials

Version 1 posted 25 April 2025

16

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Theoretical and Computational Chemistry

Including physics-informed atomization constraints in neural networks for reactive chemistry

Shuhao Zhang, Michael Chigaev, Olexandr Isayev, Richard Messerly, Nicholas Lubbers

Version 2 posted 25 April 2025

415

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