AI Driven Molecular Simulations

Accurate simulations of molecules play an important role in material design, drug discovery and industrial chemical processing. In the field of condensed matter physics, molecular simulations enable us to understand critical phenomena. However simulations of molecules at a large scale using conventional differential equation integrators is limited by the long simulation times. For example, at current, we are off my about 2 orders of magnitude in time scale for protein simulations. In this seminar, we will discuss several techniques of using Deep Neural Networks to learn the dynamics of molecules and hence circumvent the need for integrating equations of motions. Deep Learning techniques can generally speed up simulations by 10x to 100x while maintaining accuracies.

Online

Lifelong Learning