Special Physical Chemistry Seminar: Generative AI for Molecules: Quantum Ground States and Ligand-Receptor Binding

Zoom: https://tau-ac-il.zoom.us/j/87820055721?pwd=kewAaVRPgfvQXtUuQD41aWPtcLcecQ.1

Abstract:

Generative AI has made tremendous strides over the last few years in a wide variety of fields, including text, images, audio, and video. In this talk, we discuss the use of Generative AI techniques in the realm of molecules, emphasizing the incorporation of invariances to transformation groups. In the main part of the talk, we address a problem common to chemistry, material science, and condensed matter physics: computing the quantum ground state of a molecule or material. We demonstrate an efficient method of solving the Electronic Schrodinger Equation via normalizing flows, a class of generative models. Specifically, we use a carefully designed antisymmetric normalizing flow to construct the wavefunction ansatz. Time permitting, we will also cover a second application of Generative AI for molecules: we show an approach to the problem of generating molecules which will bind to a particular receptor molecule, a problem common in drug design. In this setting, we design specialized normalizing flows which respect the physical invariances inherent in the problem, through the use of semi-equivariant networks.

Seminar Organizer: Dr. Barak Hirshberg