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Tiwary group photo, spring 2025
We are an interdisciplinary research group with backgrounds in Chemistry, Physics, Biophysics, Mathematics, Materials Science, Metallurgical Engineering and others. We share a common passion for understanding - and predicting - dynamics in complex molecular systems using statistical mechanics, information theory and machine learning.
We are looking for one or more Postdocs to join our group! See the advert for details.
We are also accepting multiple 1st year PhD students for rotation in fall 2026 and 2027, with position for one new student to join for PhD! Send me an email once you have received an admission offer from any of the following programs at University of Maryland College Park - Biophysics, Chemical Physics, Chemistry and Biochemistry, Physics, Applied Math and Scientific Computing. For future applicants please apply to one of these programs depending on where you see a natural fit for you and multiple possible faculty you can work with, including my group. All admission decisions are made at the program level. Once admitted you can do a rotation with me so we can see whether we are a good fit.
We also have openings for undergraduate researchers. You should be well-grounded in at least one subject (physical chemistry, biochemistry, biophysics, physics, maths or computing) and have an interest in learning the others. Prerequisites: You must have done well in both (1) Calc3 (MATH241) and (2) Pchem1 (CHEM481) (or equivalent courses for both). Additionally you must have some programming experience in C, C++, Python or similar language.
Principal Investigator
Principal Investigator
Pratyush Tiwary
Millard and Lee Alexander Professor, Department of Chemistry and Biochemistry; Institute for Physical Science and Technology (Curriculum Vitae)
Director, Center for Therapeutics Discovery, Institute for Health Computing
Affiliate Professor, Applied Mathematics & Statistics, and Scientific Computation (AMSC) program; Biophysics program; Chemical Physics program; Department of Materials Science and Engineering; Department of Physics; UMB School of Medicine, Department of Biochemistry and Molecular Biology.
Affiliate Member, University of Maryland Greenebaum Comprehensive Cancer Center
Postdoctoral researchers
Postdoctoral researchers
Yunrui Qiu (Ph.D., University of Wisconsin-Madison). Tenure-track Assistant Professor at University of Notre Dame, starting Fall 2026.
Research areas: Diffusion models, representation learning, RNA structure prediction
Ruiyu Wang (Ph.D., Temple University)
Research areas: Enhanced sampling in solvated systems with interfaces, rare event methods
Da Teng (Ph.D., University of Chicago)
Research areas: Protein conformational prediction and antibody-antigen interactions
Hale Hasdemir (Ph.D., University of Illinois, Urbana-Champaign)
Research areas: Automated therapeutics discovery pipeline for different modalities
Azamat Rizuan (Ph.D., Texas A&M)
Research areas: Intrinsically disordered proteins
Graduate students
Graduate students
Lukas Herron, 5th year Ph.D. student, Biophysics (B.S. Physics, University of Florida).
Research areas: Denoising diffusion probabilistic models, RNA ensemble prediction
Akashnathan Aranganathan, 5th year Ph.D. student, Biophysics (B.S.+M.S. Biological Sciences, Indian Institute of Technology Madras).
Research areas: Protein conformation prediction, T-cells.
Suemin Lee, 4th year Ph.D. student, Biophysics (B.S. Physics, Simon Fraser University. M.S. Physics, University of Waterloo).
Research areas: Protein kinases, enhanced sampling of kinetics, diffusion models
Vanessa Meraz, 4th year Ph.D. student, Chemical Physics (B.S. + M.S. Physics, University of Texas at El Paso).
Research areas: graph based learning and sampling for crystal nucleation, protein conformational transitions
Anjali Verma, 3rd year Ph.D. student, Biophysics (B.S. Applied Physics, Columbia University).
Research areas: All things RNA, time-series predictions from representation learning
Richard John, 3rd year Ph.D. student, Physics (B.S. Physics, Case Western Reserve University).
Research areas: flow models and representation learning for condensed phase systems
Venkata Sai Sreyas Adury, 3rd year Ph.D. student, Chemical Physics (B.S. + M.S. Chemistry, IISER Pune, India).
Research areas: Ultra-large library screening; Generative Flow Networks
Preston Ohanuka, 2nd year Ph.D. student, Physics (B.S. Georgia Tech).
Research areas: Representation learning for So-Called Waffle Irons; Machine learned force-fields
Pakora, Wise beyond his (y)ears
Research areas: Skateboards, motorcycles and trains. Also belly rubs. And making the world free and safe from UPS/USPS/Amazon/GrubHub/UberEats delivery
Masters students
Masters students
Gokul Sakthivel, Masters student in Applied Machine Learning (B. Tech, NIT)
Research areas: RNA language models
Undergraduate students
Undergraduate students
Disha Sanwal, UMD (Chemistry and Applied Math). Now PhD student at UChicago
Research areas: RNA structure prediction and diffusion models and avoid getting bitten by Pakora the Dog
Our alumni and where are they now
Our alumni and where are they now
Postdocs
Postdocs
5. Xinyu Gu, Post-doc 2023-2025, now Associate Professor at Central South University, China
4. Eric Beyerle, Post-doc 2021-2024, now Post-doc researcher with Kresten Lindorff-Larsen at University of Copenhagen
3. Bodhi Vani, Post-doc 2021-2023, now Machine Learning Scientist at Prescient Design, San Franscisco
2. João Marcelo Ribeiro, Post-doc 2017-2018, now Assistant Professor at St. Joseph's College New York
1. Debabrata Pramanik, Post-doc 2018-2019, now Assistant Professor at SRM University, Amravati, India
PhD students
PhD students
7. Shams Mehdi, PhD (Biophysics, 2025) now Post-doc at Carnegie Mellon University
6. Dedi Wang, PhD (Biophysics, 2024) now Post-doc at Genentech, San Francisco
5. Ziyue Zou, PhD (Chemistry, 2024) now Post-doc with James Fraser, UCSF
4. Zachary Smith, PhD (Biophysics, 2023) now Senior Scientist II at Schrodinger Inc., NYC
3. Luke Evans, PhD (Applied Math, Statistics and Scientific Computation, 2023) now Flatiron Research Fellow at Flatiron Institute, NYC
2. Yihang Wang, PhD (Biophysics, 2022) now Assistant Professor, Case Western Reserve University
1. Sun-Ting Tsai, PhD (Physics, 2022) now Postdoctoral Researcher with Prof. Sharon Glotzer, University of Michigan
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