recisic / rdkit Goto Github PK

I am Juno Nam, a first year PhD student in MIT DMSE & CCSE, advised by Prof. Rafael Gómez-Bombarelli. I work on dynamics-aware materials design, using molecular dynamics, free energy methods, and machine learning. I am trying to do enhanced sampling with myself on the landscape of computational materials research!

• Nam, J.; Gómez-Bombarelli, R. Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials. arXiv preprint, 2024. [Preprint · Code]
• Yang, S.; Nam, J.; Dietschreit, J. C. B.; Gómez-Bombarelli, R. Learning Collective Variables with Synthetic Data Augmentation through Physics-inspired Geodesic Interpolation. arXiv preprint, 2024. [Preprint]
• Nam, J.; Jung, Y. Enhanced Sampling for Free Energy Profiles with Post-Transition-State Bifurcations. J. Chem. Theory Comput. 2023, 19, 2735. [Paper · Preprint]