We will hold online broadcast on April 24, at 15:30 Beijing time/9:30 am CET on the XACS Youtube channel at https://www.youtube.com/watch?v=TOVmwgId-eA. In the broadcast, we will demonstrate how MLatom@XACS can be used for accelerating expensive quantum chemical simulations via efficient building of robust machine learning potentials. Examples will include faster dynamics for spectra simulations, conformer search, and time-resolved reaction mechanism investigation. You will be able to ask questions in real time.

Preprint:

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: https://arxiv.org/abs/2404.11811.