Sourav Mondal, PhD

Aganitha Cognitive Solutions - Hyderabad

• Designing CSP pipeline using Graph Neural Networks for rapid polymorph screening of drug-like molecules
• Developing conformer generation methods for PROTACs across diverse environments & ligand conformers in protein pockets
• Creating predictive models for pKa values in non-aqueous conditions
• Building workflows for thermodynamics property estimation: solubility, logP, and solvation energy
• Project management, client communications, proposal writing & SoW implementation

QpiVolta Technologies - Bangalore

• Modeled thermodynamic properties using molecular dynamics and ML force fields
• Developed and refined machine learning force fields for solid-state electrolytes
• Led contract research on simulating complex biological systems

Trinity College Dublin - Ireland

• Simulated spin dynamics using ab-initio methods and machine learning approaches
• Explored spin dynamics in systems from 0D to 3D structures (Co/Dy SMMs, NV defects in Diamond)
• Developed computational methodology for accurately predicting spin-relaxation times
• Built Neural Network models for predicting spin properties, replacing intensive QM calculations

JNCASR - Bangalore

Thesis: "Tailoring the Properties of Two-dimensional Systems by Molecular Adsorption and Defect Engineering"

• Employed DFT to examine molecular adsorption behavior and defect impacts on 2D materials
• Investigated electronic and magnetic properties across diverse systems
• Built novel post-processing tools for STM spectroscopy analysis
• Research visits to University of Paris Diderot and CEA Saclay (CEFIPRA grant)