The Tiwary Group at

University of Maryland, College Park

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? 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. The Tiwary lab is interested in answering these and other seemingly diverse looking questions, and to do so we develop the next generation of computational tools. These tools are grounded in statistical physics and artificial intelligence, and are made available to the broad scientific community in an open-source manner.

Please see the research page to learn details of the group's research interests and Pratyush's scholar google page to see up-to-date publication list with citation record.

Our lab is grateful to the following organizations for their generous financial support that allows us to do science and work on fearless ideas! If you’re interested in supporting our research, please consider making a gift through UMD Foundation.


I am an Assistant 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 and the Biophysics program. I can be reached on my office phone 301 405 2148. My office address is Room 1115A, Institute for Physical Science and Technology (Building 085), University of Maryland, College Park, MD 20742.

I received my PhD and MS in Materials Science from Caltech, working with Axel van de Walle, and finished my undergraduate degree in Metallurgical Engineering at the Indian Institute of Technology, Banaras Hindu University, Varanasi. Prior to starting my tenure-track position, I have been a postdoc in the Department of Chemistry at Columbia University, where I worked with Bruce Berne, and at the Department of Chemistry & Applied Biosciences at ETH Zurich, where I worked with Michele Parrinello.

You can see my detailed CV here and learn more about our group and our research on these webpages.

In the academic year 2019-2020 I am the organizer of the Physical Chemistry seminar series. I am also a co-organizer of the Informal Statistical Physics seminar series with Chris Jarzynski. Please email me if you have suggestions for speakers in either of the series!


We are looking for 2 to 3 exceptional PhD students and postdocs. Full advertisement can be found here with various details of what we are looking for.


  • Nov 14, 2019: Our latest work "Automatic mutual information noise omission (AMINO): generating order parameters for molecular systems" has just been published in Mol. Sys. Des. Engg. as a part of their 2020 Emerging Investigators Collection. Undergraduate researcher Pavan Ravindra's first first-author paper, jointly shared with Zachary Smith.
  • Oct 16, 2019: Our work studying driving force-memory interplay in liquid droplet nucleation has just been published in Journal of Chemical Physics as a part of the JCP Emerging Investigators Special Collection.
  • Aug 9, 2019: Congratulations to rising 2nd year grad student Zachary Smith for being admitted to the University of Maryland’s COMBINE (Computation and Mathematics for Biological Networks) program as part of their Fall 2019 cohort of fellows; and (Aug 22) for passing his PhD qualifying exams with flying colors! Here's to your bright future.
  • Aug 8, 2019: Our latest work that uses Past-future Information Bottleneck to design a method for sampling biomolecular structure and dynamics through iterative rounds of progressively biased simulations and deep learning, has just been published in Nature Communications
  • Jul 1, 2019: We are grateful to American Chemical Society-Petroleum Research Fund (ACS-PRF) for awarding us with the Doctoral New Investigator (DNI) grant


Please see the teaching page for more details.