Publications

Peer-reviewed work and preprints

Complete list of publications from the CV. Filter by authorship role or research category, search by keyword, or open the full record on Google Scholar.

  • 2026

    TRAILS-MD: Mapping Complex Conformational Landscapes and Transition Pathways via Lightweight Lineage-Aware Adaptive Sampling

    Dibyendu Maity, Rupak Majumdar, Suman Chakrabarty

    The Journal of Chemical Physics, 165, 164137

    DOI Code
  • 2026

    Quantitative Pathway-Resolved Kinetics from Neural Network-Guided Weighted Ensemble Simulations

    Dibyendu Maity, Shaheerah Shahid, Sayari Bhattacharya, Rupak Majumdar, Suman Chakrabarty

    Journal of Chemical Theory and Computation

    DOI
  • 2026

    CoWERA: A Temporal Coherence Guided Binless Resampling Algorithm for Weighted-Ensemble Based Estimation of Rare-Event Kinetics

    S. Shahid, Dibyendu Maity, Suman Chakrabarty

    The Journal of Chemical Physics, 164, 134111

    DOI
  • 2026

    Pathway Controlled Phase Separation of Minimal Building Blocks Utilizing a Dissociative Chemical Transformation

    S. Pal, Dibyendu Maity, J. Chakraborty, S. Jha, K. Sarma, N. Koner, S. Chakrabarty, D. Das

    Angewandte Chemie International Edition, e1914460

    DOI
  • 2026

    Microwave-Assisted Thermal Profiling of Blood: A Potential Biomarker for Differentiating Cancer and Non-Cancer States

    S. Sarkar, R. Saha, A. Dutta, R. Chattopadhyay, Dibyendu Maity, I. Biswas, A. Mondal, A. Ghosh, R. Ganguly, A. K. Santra, U. Garain, D. Mitra, S. Chakrabarty

    Journal of Medical Engineering & Technology, 1–16

    DOI
  • 2025

    PathGennie: Rapid Generation of Rare Event Pathways via Direction-Guided Adaptive Sampling Using Ultrashort Monitored Trajectories

    Dibyendu Maity, Shaheerah Shahid, Suman Chakrabarty

    Journal of Chemical Theory and Computation, 21, 11377–11389

    DOI Code
  • 2025

    IceCoder: Identification of Ice Phases in Molecular Simulation Using Variational Autoencoder

    Dibyendu Maity, Suman Chakrabarty

    Journal of Chemical Theory and Computation, 21, 1916–1928

    DOI Code
  • 2025

    Challenges in Transferable Prediction of Solvation Free Energy: A Comparative Analysis of Molecular Representations and Machine Learning Methods

    Dibyendu Maity, Suman Chakrabarty

    Research Square Preprint

    DOI
  • 2025

    MTAN-ADMET: A Multi-Task Adaptive Neural Network for Efficient and Accurate Prediction of ADMET Properties

    Shaheerah Shahid, Dibyendu Maity, Suman Chakrabarty

    ChemRxiv Preprint

    DOI
  • 2023

    Efficient Light Harvesting in Self-Assembled Organic Luminescent Nanotubes

    S. K. Bhaumik, Dibyendu Maity, I. Basu, S. Chakrabarty, S. Banerjee

    Chemical Science, 14, 4363–4374

    DOI
  • 2022

    Dimer-Parity-Dependent Odd-Even Effects in Photoinduced Transitions to Cholesteric and TGB Smectic-C* Mesophases: Experiments and Simulations

    R. Sahoo, Dibyendu Maity, D. S. S. Rao, S. Chakrabarty, C. V. Yelamaggad, S. K. Prasad

    Physical Review E, 106, 044702

    DOI