Computational scientist with 10+ years of experience in cross-disciplinary research spanning Drug Discovery and Materials Modeling. Currently at Aganitha Cognitive Solutions, leveraging quantum mechanical calculations and deep learning to accelerate small molecule research.
- 🔬 Building end-to-end pipelines for crystal structure prediction, conformer generation, pKa estimation, and ADMET property calculations
- 📚 Published in Nature Computational Materials, JACS, and Nano Letters
- 🎓 PhD from JNCASR Bangalore | Postdoc at Trinity College Dublin
| Project | Description |
|---|---|
| Crystal Structure Prediction | Graph Neural Networks for rapid polymorph screening of drug-like molecules |
| Conformer Generation | AI-driven platform enabling environment-aware conformer generation for advanced drug discovery applications |
| pKa Estimation | Two complementary modeling approaches—QM-based and GNN-based—for pKa estimation under non-aqueous conditions |
| ADMET Prediction | Physics-based QM platform for high-accuracy prediction of key thermodynamic properties: solubility, logP, and solvation energy |
| Project | Stack | Highlights |
|---|---|---|
| Drug Discovery Triage | React · FastAPI · RDKit | Real-time ADMET predictions, QED scoring, PAINS alerts, live demo |
| Solubility Dual-Graph GNN | PyTorch · MPNN · Cross-Attention | R²=0.90 on 100K+ solute-solvent pairs (BigSolDB 2.0) |
| Lead Optimization Agent | LangChain · RDKit · Streamlit | AI agent loop for iterative structural optimization with property tracking |
| GNN Bind Optimizer | PyTorch · PyG · REINFORCE · MLflow | Heterogeneous GNN for binding affinity + RL-based pocket-conditioned molecule generation |
| Formulation Bayesian Optimization | BoTorch · GPyTorch · RDKit · Streamlit | Bayesian optimization pipeline for pharmaceutical formulation design — multi-objective GP surrogate with acquisition function tuning |
| Year | Publication | Journal |
|---|---|---|
| 2025 | The spin phonon relaxation of single molecules magnet in the presence of strong exchange coupling | ACS Cent. Sci. |
| 2023 | Spin-phonon decoherence in solid-state paramagnetic defects from first principles | npj Comput. Mat. |
| 2022 | Unravelling the contributions to spin-lattice relaxation in Kramers single-molecule magnets | J. Am. Chem. Soc. |
| 2022 | Identification and Manipulation of Defects in Black Phosphorus | J. Phys. Chem. Lett. |
| 2020 | Direct Observation of the Reduction of a Molecule on a Nitrogen pair in Doped Graphene | Nano Lett. |
- PhD in Computational Material Science - JNCASR, Bangalore (2015-2020)
- M.Sc in Chemistry - IIT Guwahati (2012-2014)
📍 Hyderabad, India | 📧 souravchembwn@gmail.com | 📱 +91 9740851654
Computational Scientist | AI/ML Engineer | Building intelligent systems at the intersection of science and technology