JPCL – 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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Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods

By Wudi Yang Posted on April 14, 2022 Posted in Machine Learning in Chemistry, Method Development, News No Comments Tagged with AIQM1, ANI, JPCL, ML, MLatom, publications

In our work published in the Journal of Physical Chemistry Letters, we investigate the performance of the general-purpose data-driven methods ANI-1ccx and AIQM1 in the calculation of enthalpies of formation. Extensive benchmark tests show that these two methods can achieve …

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

Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods