Published: April 28, 2020

Pratyush Tiwary; Department of Chemistry & Biochemistry and Institute for Physical Science and Technology; University of Maryland

From atoms to emergent dynamics (with help from statistical physics and artificial intelligence)



The ability to rapidly learn from high-dimensional data to make reliable predictions about the future of a given system is crucial in many contexts. This could be a fly avoiding predators, or the retina processing terabytes of data almost instantaneously to guide complex human actions. In this work we draw parallels between such tasks, and the efficient sampling of complex molecules with hundreds of thousands of atoms. Such sampling is critical for predictive computer simulations in condensed matter physics and biophysics. Specifically, we use ideas from statistical physics, artificial intelligence (AI) and information theory, including the Maximum Caliber approach [1], Predictive Information Bottleneck (PIB) [2], Shannon's rate distortion theory [3] and Long-short term memory (LSTM) networks, re-formulating them for the sampling of molecular structure and dynamics, especially when plagued with rare events.  We demonstrate our methods on different test-pieces primarily in biophysics. We also discuss some open problems in the application of AI approaches to molecular simulations - for instance dealing with spurious solutions related to non-convex objective function in AI.

1. Tiwary and Berne, Proc. Natl. Acad. Sci. 2016

2. Wang, Ribeiro and Tiwary, Nature Commun. 2019

3. Ravindra, Smith and Tiwary, Mol. Sys. Des. Engg. 2020

Bio: Pratyush Tiwary is an Assistant Professor at the University of Maryland, College Park, holding joint positions in the Department of Chemistry and Biochemistry and the Institute for Physical Science and Technology. He received his PhD and MS in Materials Science from Caltech, working with Axel van de Walle, and finished his undergraduate degree in Metallurgical Engineering at the Indian Institute of Technology, Banaras Hindu University, Varanasi. Prior to starting at Maryland, Prof. Tiwary was a postdoc in the Department of Chemistry at Columbia University working with Bruce Berne, and at the Department of Chemistry & Applied Biosciences at ETH Zurich work with Michele Parrinello.