8th Users' Conference of IT4Innovations

Session

Keynote I

4 Nov 2024, 11:30

atrium (IT4Innovations)

209. Synergy of semiempirical quantum chemistry and machine learning

Jan Řezáč (UOCHB AV ČR)

04/11/2024, 11:30

Users' talks

Keynote

Semiempirical quantum-mechanical (SQM) methods combine proper quantum-mechanical description of molecular systems with approximations that offer enormous increase of computational efficiency compared to more complex ab initio quantum mechanical or DFT methods. In the past decade, we have worked on improving the description of non-covalent interactions in SQM methods, and our PM6-D3H4X method...