AIP Advances is an open access journal publishing in all areas of physical sciences—applied, theoretical, and experimental. All published articles are freely available to read, download, and share. The journal prides itself on the belief that all good science is important and relevant. Our inclusive scope and publication standards make it an essential outlet for scientists in the physical sciences.
Artificial intelligence (AI) methods, in particular machine learning and Generative AI, are greatly impacting the way classical and quantum mechanical molecular simulations are conducted. AI-based methods have been used in…