Towards Fully Quantum (Bio)Molecular Modelling Enabled by HPC and ML: Dream or Reality?
DescriptionThe convergence between accurate quantum-mechanical (QM) models (along with powerful software and hardware) with efficient machine learning (ML) methods seem to promise a paradigm shift in molecular simulations. Many challenging applications are now being tackled by increasingly powerful QM/ML methodologies. These include modeling covalent materials, molecules, molecular crystals, surfaces, and even whole proteins in explicit water (https://arxiv.org/abs/2205.08306). In this talk, I attempt to provide a reality check on these recent advances and on the developments required to enable fully quantum dynamics of complex functional (bio)molecular systems. Multiple challenges are highlighted that should keep theorists and software engineers in business for the foreseeable future.
TimeMonday, June 2615:00 - 15:30 CEST