Projects
Selected software projects. Full list on GitHub.
DDPM-Enhanced-Sampling
Diffusion probabilistic models applied to enhanced sampling in molecular dynamics. Uses score-matching and denoising diffusion to generate thermodynamically consistent configurations along reaction coordinates.
OpenADMET-ExpansionRx
ADMET property prediction for drug candidates. Ensemble machine learning models for absorption, distribution, metabolism, excretion, and toxicity prediction. Blind challenge submission.
Analysis-Polyelectrolyte-Surface-Adsorption
Data analysis pipeline for polyelectrolyte MD simulation trajectories. Custom multi-threaded MDAnalysis extensions achieving 100× speedup for biased MD tasks. Automated free-energy surface generation.