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DY: Fachverband Dynamik und Statistische Physik

DY 38: Modeling and Simulation of Soft Matter II (joint session CPP/DY)

DY 38.4: Vortrag

Mittwoch, 14. März 2018, 10:30–10:45, C 230

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning — •Tristan Bereau — Max Planck Institute for Polymer Research, Mainz, Germany

Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning (ML), which is transferable across small neutral organic and biologically-relevant molecules. ML models provide on-the-fly predictions for environment-dependent local atomic properties across conformations and chemical compositions of H, C, N, and O atoms. These parameters enable accurate calculations of intermolecular contributions. Unlike other potentials, this model is transferable in its ability to handle new molecules and conformations without explicit prior parametrization: All local atomic properties are predicted from ML, leaving only eight global parameters---optimized once and for all across compounds. We validate IPML on various gas-phase dimers at and away from equilibrium separation, where we obtain mean absolute errors between 0.4 and 0.7 kcal/mol for several chemically and conformationally diverse datasets representative of non-covalent interactions in biologically-relevant molecules. We further focus on hydrogen-bond complexes---essential but challenging due to their directional nature---where datasets of DNA base pairs and amino acids yield an extremely encouraging 1.4 kcal/mol error.