Efficient sampling of short protein trajectories with conditional diffusion models
Proposes conditional diffusion generative models to sample continuous molecular dynamics and protein conformational transitions, bypassing expensive QM/MM calculations.
Jan 15, 2026
Conditional Diffusion Models for Protein Trajectories (PyTAO)
Designed and trained conditional diffusion generative models to sample continuous molecular dynamics and biomolecular trajectories on Slurm HPC, bypassing expensive QM/MM simulations (published in ACS JCTC).
Jan 15, 2026
Automated Debug Assistant & Concurrency Scheduler OS
Implemented an automated LLM debugging assistant in C++ interfacing with Ollama REST APIs with mutex locks, deadlock prevention, and Dask distributed parallelization on Slurm HPC clusters.
Dec 1, 2023