ARTIFICIAL CHEMICAL INTELLIGENCE @ 

TIWARY LAB, UNIVERSITY OF MARYLAND

I am an Associate Professor at the University of Maryland, College Park. I have a joint position in the Department of Chemistry and Biochemistry and the Institute for Physical Science and Technology. I am also an affiliated faculty member of the Chemical Physics program, Biophysics  program, Applied Math & Statistics & Scientific Computation program and the Department of Materials Science and Engineering. I am an Associate Editor at the Journal of Chemical Theory and Computation, and a member of the Editorial board for Proteins. I am also a member of the Scientific Advisory Board of Schrödinger, Inc

My lab is interested in problems at the intersection of statistical mechanics (and more generally physical chemistry), molecular simulations and Artificial Intelligence aka Artificial Chemical Intelligence. We develop new simulation methods that can answer the following and more questions no individual way of thinking could answer on its own. These include: 

How, when and why does a drug molecule stop working? 

How, when and why do a bunch of atoms dancing around randomly suddenly decide to arrange themselves in beautiful crystals? 

How does a protein decide when to fold and when to misfold?

Why are RNA molecules so flexible and can we predict/use their flexibility to design new non-toxic, specialized medicine?

These questions have immense health, engineering and societal ramifications. Answering them could lead to the next super-drug or super-material with targeted, cost-effective applications and minimal unwanted side-effects. However, they have a common underlying theme of rare events - that is, processes so slow that to study them on the best supercomputers would take almost the age of the universe.  To answer these and other seemingly diverse looking questions we develop the next generation of molecular simulation tools that are deeply integrated with statistical mechanics and artificial intelligence, and made available to the broad scientific community in an open-source manner (GitHub).

MORE ABOUT PRATYUSH TIWARY AND THE LAB:

CAREER: CHE-2044165

RECENT NEWS (see news archive here):



2023


2022

TEACHING:

Please see the teaching page for more details.