Seminar: Yelena Simine

The Simons Center for Computational Physical Chemistry at NYU regularly hosts visiting scholars to discuss their work.  Join us on November 11th for a presentation by Yelena Simine of McGill University:

New Approaches to Computational Simulation of Amorphous Materials

Abstract:
Amorphous materials form a vast, yet vastly underutilized, class of materials. Computational methods help in making some sense of properties in such materials, but for the most part, the reach of computational methods remains limited due to dramatically unfavorable scaling with simulation size. In this talk, I will explain how we use generative machine learning to extend nanoscale simulations into the mesoscale for amorphous materials, achieving linear scaling with system size. I will make the case for the physicality of the generated structures and discuss some potential applications using amorphous graphene and water as examples. To conclude the talk, I will switch to biological ‘disordered materials’ and discuss our approach to computational design of single-stranded DNA electrochemical sensors by means of machine learning, molecular dynamics simulations using ‘E2EDNA’, and, surprisingly enough, the gzip compression algorithm.

All Simons Center seminars are held in Waverly 540.  Refreshments will be served at 10:45, and the seminar begins promptly at 11:00 AM ET.      

Or join via Zoom:  https://nyu.zoom.us/j/99318701420?pwd=eGVvSzlKWFRlV0ZldnJJbjhYVUtEQT09