Computational Chemistry · Molecular Dynamics · Enhanced Sampling · Scientific ML
Building data-driven tools for molecular simulation, rare-event pathways, phase identification, and free energy prediction.
I am a Senior Research Fellow at S.N. Bose National Centre for Basic Sciences, Kolkata, working in the Department of Chemical and Biological Sciences under the supervision of Dr. Suman Chakrabarty. My research sits at the interface of molecular simulation, enhanced sampling, free energy calculations, and machine learning.
I like building tools that make simulation data easier to reason about: phase classification from trajectories, rare-event pathway generation, solvation free energy prediction, and practical full-stack interfaces around scientific models.
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Direction-guided adaptive sampling for rapid generation of rare-event pathways using ultrashort monitored trajectories. Journal of Chemical Theory and Computation, 2025 |
Variational autoencoder framework for identifying ice phases directly from molecular simulation trajectories. Journal of Chemical Theory and Computation, 2025 |
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Comparative study of molecular representations and ML methods for transferable solvation free energy prediction. Research Square, 2025 |
Computational study of efficient light harvesting in self-assembled organic luminescent nanotubes. Chemical Science, 2023 |
Publications: 6 · Citations: 24 · h-index: 3
See the full publication list on Google Scholar or my portfolio.
Simulation and scientific computing
Languages
ML, data, and visualization
Web and tools
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I am open to collaborations around molecular simulation, enhanced sampling, scientific ML, and research software.
