This repository contains code and implementations related to selected publications from the teamsuman group. These materials are provided to support reproducibility and further research.
For a complete list of our publications, please visit Dr. Suman Chakrabarty's google scholar page.
1️⃣ Challenges in Transferable Prediction of Solvation Free Energy: A Comparative Analysis of Molecular Representations and Machine Learning Methods
- Status: Submitted
- Keywords: Solvation Free Energy, Machine Learning, Molecular Representations
2️⃣ Mapping the Conformational Landscape in Protein Folding: Benchmarking Dimensionality Reduction and Clustering Techniques on the Trp-Cage Mini-Protein
- DOI: 10.1016/j.bpc.2025.107389
- Keywords: Protein Folding, Dimensionality Reduction, Clustering, Trp-Cage