About

Dibyendu Maity

Portrait of Dibyendu Maity
Kolkata, West Bengal, India

My research develops and applies machine-learning-guided methods for sampling and characterising rare events in molecular systems, with emphasis on adaptive and weighted-ensemble sampling strategies for transition-path discovery and pathway-resolved kinetics.

I use representation learning and statistical mechanics to construct data-driven collective variables and to map complex free-energy landscapes, and I build open-source scientific software that makes these methods accessible for molecular dynamics and materials-simulation workflows.

My work sits at the intersection of theoretical and computational physics, statistical mechanics, molecular dynamics, and machine learning, applied to problems spanning proteins, molecular recognition, phase transitions, molecular materials, and solvation.

Ph.D. thesis submitted, University of Calcutta. Available for postdoctoral research positions from late 2026.

Research interests Molecular Dynamics · Enhanced Sampling · Rare-Event Methods · Machine Learning for Chemistry · Graph Neural Networks · Variational Autoencoders · Structural Phase Identification · Weighted-Ensemble Methods · Free-Energy Calculations · SOAP Descriptors · Reaction Coordinates · Protein Folding

Education

Complete education record

  1. 2014

    Secondary (WBBSE)

    Ananda Nagar Srinath Vidyapith, Anandanagar

    Marks: 94.43%

  2. 2016

    Higher Secondary (WBCHSE)

    Ananda Nagar Srinath Vidyapith, Anandanagar

    Marks: 94.0%

  3. 2016–2019

    B.Sc. in Physics (Honours)

    Midnapore College, West Bengal

    Marks: 81.25%

  4. 2019–2021

    M.Sc. in Physical Sciences

    University of Calcutta / S. N. Bose National Centre for Basic Sciences, Kolkata

    Marks: 79.80%

  5. 2021–2026

    Ph.D. in Physics (Theoretical)

    University of Calcutta / S. N. Bose National Centre for Basic Sciences, Kolkata

    Advisor: Prof. Suman Chakrabarty

    Thesis: Development and Application of Machine Learning Approaches for Prediction, Identification and Sampling Problems in the Field of Molecular Modeling and Simulation

    Thesis submitted

Technical expertise

Methods & tools

Molecular simulation

Molecular Dynamics · Enhanced Sampling · Metadynamics · Umbrella Sampling · Adaptive Sampling · Rare-Event Sampling · Langevin Dynamics · Weighted Ensemble

Machine learning

Representation Learning · Autoencoders · Variational Autoencoders · Deep Learning · Data-driven collective variables · Pathway analysis

Programming

Python · NumPy · SciPy · PyTorch · MDAnalysis · MDTraj · C++ · Bash

Simulation / scientific computing

GROMACS · OpenMM · PLUMED · Git · Linux · HPC environments

Talks & conferences

Selected presentations

  • Poster

    Computational and Data-Driven Advanced Materials (CDAM 2026)

    CSIR–Central Glass and Ceramic Research Institute, Kolkata, India · 7–8 April 2026

    Poster Award
  • Lightning talk

    Workshop on Machine Learning, Enhanced Sampling, and Dynamical Surrogate Models for Glassy and Adaptable Materials

    University of Chicago Center in Delhi, New Delhi, India · 30 March–1 April 2026

  • Poster

    Biophysics Today

    S. N. Bose National Centre for Basic Sciences, Kolkata, India · 2–4 December 2025

  • Poster

    Recent Advances in Modeling Rare Events (RARE 2025): Methods and Applications

    Khajuraho, Madhya Pradesh, India · 9–12 March 2025

  • Invited talk

    Supramolecular Chemistry Discussion 2024

    IISER Kolkata, Kolkata, India · 8 December 2024

  • Lightning talk

    CHEMDOJO 3.0

    India · 1–4 October 2024

  • Poster

    JNCASR–CECAM Conference: MD@60

    Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru, India · 26–29 February 2024

    Best Poster Award
  • Lightning talk

    2nd Discussion Meeting on Machine Learning for Molecular Sciences 2024 (ML4MS2024)

    Gokulam Grand, Thiruvananthapuram, Kerala, India · 1–4 February 2024

  • Poster

    Identification/Classification of Ice Phases in Molecular Simulation using Variational Autoencoder

    Theoretical Chemistry Symposium 2023 (TCS-2023)

    Department of Chemistry, Indian Institute of Technology Madras, Chennai, India · 7–10 December 2023

  • Poster

    Physical Chemistry Symposium 2023 (SoPhyC-2023), inaugural meeting of the Society of Physical Chemistry

    Indian Institute of Technology Kanpur, Kanpur, India · 29–31 October 2023

  • Poster

    National Conference on Recent Advances in Chemistry: Theoretical and Computational Aspects (RAC-TCA 2022)

    NIT Meghalaya and North-Eastern Hill University, India · 18–20 November 2022

    Best Poster Award

Awards & recognition

Academic distinctions

  • INSPIRE Scholarship for Higher Education (SHE)

    Department of Science and Technology, Government of India · 2016–2019

    Top 1% of the WBCHSE board examination.

  • GATE 2021 — Physics

    Graduate Aptitude Test in Engineering · 2021

    All India Rank 177.

  • National Graduate Physics Examination (NGPE)

    Indian Association of Physics Teachers (IAPT) · 2019

    National top 26 students.

  • JEST 2019 — Physics

    Joint Entrance Screening Test · 2019

    All India Rank 191.

  • IIT JAM 2019 — Physics

    Joint Admission Test for M.Sc., Indian Institutes of Technology · 2019

    All India Rank 898.

Get in touch

Research, collaboration, and postdoctoral opportunities

Available for postdoctoral research positions from late 2026.

dibyendumaity1999@gmail.com Google Scholar GitHub Download CV