MLP – Dral's Group

JPCL | Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training

By Fuchun Ge Posted on April 17, 2024 Posted in Machine Learning in Chemistry, Method Development No Comments Tagged with JPCL, ML, MLatom, MLP, publications

A machine learning potential with low error in the potential energies does not guarantee good performance for the simulations. One of the reasons is that it is hard to train machine learning potentials with balanced descriptions of different PES regions, …

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(p)KREG Models for Accurate Molecular Potential Energy Surfaces

By Yifan Hou Posted on June 1, 2023 Posted in Machine Learning in Chemistry, News No Comments Tagged with JCTC, KREG, KRR, ML, MLatom, MLP, PES, publications

We improved (p)KREG models for an accurate representation of molecular potential energy surfaces (PESs) by including gradient information explicitly in their formalism. Our models are better or on par with other state-of-the-art machine learning models as we show on extensive …

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JPCL | Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training

(p)KREG Models for Accurate Molecular Potential Energy Surfaces