Debswapna Bhattacharya
দেবস্বপ্ন ভট্টাচার্য

I am a tenured Associate Professor in the Department of Computer Science at Virginia Tech. My primary research interests are computational biology and applied machine learning with a particular focus on AI-powered molecular modeling. I am also interested in applications of data science in bioinformatics. My recent projects are focused on developing data-driven machine learning and optimization algorithms to elucidate complex relationships between macromolecular sequences, structures, functions, interactions, and folding pathways. I am a recipient of the NSF CAREER Award (2020), NIH MIRA (R35) Award from NIGMS (2020), AU Ginn Faculty Fellowship (2020), AU Outstanding Engineering Faculty Award (2019), and MU Outstanding CS Ph.D. Student Award (2014).

Before joining VT, I worked as an Assistant Professor at Auburn University (2017 to 2021) and at Wichita State University (2016 to 2017). I obtained my Ph.D. in Computer Science from the University of Missouri - Columbia in 2016 under the supervision of Prof. Jianlin Cheng.

Office: 3120B Torgersen Hall
620 Drillfield Drive
Blacksburg, VA 24061
Phone: (540) 231-2865
Fax: (540) 231-6075



28 Jan. 2024:
New Nucleic Acids Research paper published. Congratulations to Roche, Bernie, Hossain, and Sumit!

16 Jan. 2024:
Welcome to Erin Wienke who joined us as a Ph.D. student.

8 Dec. 2023:
We enjoyed a group lunch to honor our newest Ph.D. graduate Md Hossain Shuvo and bid him farewell.

5 Dec. 2023:
Congratulations to Md Hossain Shuvo for successfully defendeding his Ph.D. dissertation! Hossain will move on to be an Assistant Professor at Prairie View A&M University.

10 Nov. 2023:
Ph.D. student Md Hossain Shuvo accepted a tenure-track Assistant Professor position in the Computer Science department at Prairie View A&M University. Congratulations!

14 Sep. 2023:
Congratulations to Ph.D. student Rahmatullah Roche for receiving a Pratt Fellowship!

2 Sep. 2023:
We enjoyed a group hike to the McAfee Knob.

31 Aug. 2023:
New PLoS Computational Biology paper published. Congratulations to Roche, Bernie, and Hossain!

10 Aug. 2023:
Welcome to Dr. Trevor Norton who joined us as a postdoc.

1 Aug. 2023:
We moved into a new lab space at 3120 Torgersen Hall.

31 Jul. 2023:
New PNAS paper published. Congratulations to Bernie and Roche!

27 Jul. 2023:
Our PPP proposal is selected for a DA 2.0 Phase II award. Thrilled to be a part of this transdisciplinary team.

25 Jul. 2023:
Congratulations to Ph.D. student Md Hossain Shuvo for receiving a Pratt Fellowship!

25 Jul. 2023:
Congratulations to Ph.D. student Bernard Moussad for receiving a Walts Fellowship!

20 Jun. 2023:
New Bioinformatics Advances paper published. Congratulations to Hossain, Mohimenul, and Roche!

8 Jun. 2023:
Deb is thankful to receive tenure at Virginia Tech. This bulletin started.

Prospective Ph.D. Students:
We are always looking for self-motivated Ph.D. students. If you are interested, please apply through the CS at VT Ph.D. admissions process while mentioning my name in your application package and send me an email at

Prospective Postdocs:
We have multiple postdoc positions funded by grants and/or Presidential Postdoctoral Fellowships. If you are interested, please apply online at (Job no: 524544).

Important Note: If you are interested in working with us, the best thing to do is to read several of our recent papers to get a sense of our research and figure out mutual interest. Please understand that we receive a lot of emails/applications, and we may not be able to respond to inquiries that do not exhibit a clear match.

Selected Publications (Full List)

  • EquiPNAS: improved protein-nucleic acid binding site prediction using protein-language-model-informed equivariant deep graph neural networks
    Rahmatullah Roche*, Bernard Moussad*, Md Hossain Shuvo*, Sumit Tarafder*, Debswapna Bhattacharya
    Nucleic Acids Research, gkae039, 2024

  • The transformative power of transformers in protein structure prediction
    Bernard Moussad, Rahmatullah Roche, Debswapna Bhattacharya
    Proceedings of the National Academy of Sciences, 120 (32) e2303499120, 2023

  • E(3) equivariant graph neural networks for robust and accurate protein-protein interaction site prediction
    Rahmatullah Roche, Bernard Moussad, Md Hossain Shuvo, Debswapna Bhattacharya
    PLOS Computational Biology, 19(8): e1011435, 2023

  • DisCovER: distance- and orientation-based covariational threading for weakly homologous proteins
    Sutanu Bhattacharya, Rahmatullah Roche, Bernard Moussad, Debswapna Bhattacharya
    PROTEINS: Structure, Function, and Bioinformatics, 90(2): 579-588, 2022

  • DeepRefiner: high-accuracy protein structure refinement by deep network calibration
    Md Hossain Shuvo, Muhammad Gulfam, Debswapna Bhattacharya
    Nucleic Acids Research, Web Server Issue, 49(W1): W147-W152, 2021

  • Hybridized distance- and contact-based hierarchical structure modeling for folding soluble and membrane proteins
    Rahmatullah Roche, Sutanu Bhattacharya, Debswapna Bhattacharya
    PLOS Computational Biology, 17(2): e1008753, 2021

  • QDeep: distance-based protein model quality estimation by residue-level ensemble error classifications using stacked deep residual neural networks
    Md Hossain Shuvo, Sutanu Bhattacharya, Debswapna Bhattacharya
    Intelligent Systems for Molecular Biology (ISMB), 2020
    Bioinformatics, 36(S1): i285-i291, 2020

  • refineD: improved protein structure refinement using machine learning based restrained relaxation
    Debswapna Bhattacharya
    Bioinformatics, 35(18): 3320-3328, 2019

© Debswapna Bhattacharya,