AI Advances and Applications Virtual Seminar Series
“AI for Quantum Chemistry” by Dr. Adrian Roitberg
V. T. and Louise Jackson Professor in Chemistry
Computing the energy of a molecular system and the forces acting on the atoms is a very expensive computational task, which scales very badly with molecular size. It requires solving the Schrödinger equation (or some related cousins). We will present a Neural Network model that has learned to mimic the results of a true quantum chemical calculation, but in orders of magnitude faster. We will discuss the details of the network, its training, and the results.