View online broadcast: Active learning for building your data and machine learning potentials

We have held online broadcast on April 24, at 15:30 Beijing time/9:30 am CET on the XACS Youtube channel at In the broadcast, we have demonstrated how MLatom@XACS can be used for accelerating expensive quantum chemical simulations via efficient building of robust machine learning potentials. Examples included faster dynamics for spectra simulations, conformer search, and time-resolved reaction mechanism investigation.


Yi-Fan Hou, Lina Zhang†, Quanhao Zhang†, Fuchun Ge, Pavlo O. Dral*. Physics-informed active learning for accelerating quantum chemical simulations. 2024, submitted.

Preprint on arXiv:

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