2024
DOI: 10.26434/chemrxiv-2024-604wb
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Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

Yuxinxin Chen,
Yi-Fan Hou,
Olexandr Isayev
et al.

Abstract: Quantum chemical methods developed since 1927 are instrumental in chemical simulations but human expertise has been still essential in choosing a suitable method. Here we introduce a paradigm shift to universal and updatable artificial intelligence-enhanced quantum mechanical (UAIQM) foundational models with an online platform auto-selecting the models with the best accuracy for the given system, available time, and moderate computational resources (see https://xacs.xmu.edu.cn/docs/mlatom/tutorial_uaiqm.html f… Show more

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