DeltaDiff is a physics-guided inference method that predicts mutant protein structures from a baseline diffusion model without retraining, tested on three systems with nonlocal changes.
Annual Review of Biophysics , volume =
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Empirical benchmark finds hybrid MPI+OpenMP reduces communication overhead and improves efficiency over pure MPI at large node counts for coarse-grained LAMMPS runs.
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DeltaDiff: Training-Free, Physics-Guided Machine Learning for Predicting Mutant Protein Structures
DeltaDiff is a physics-guided inference method that predicts mutant protein structures from a baseline diffusion model without retraining, tested on three systems with nonlocal changes.
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Strategies for Molecular Dynamics using Hybrid Systems: LAMMPS Use Case
Empirical benchmark finds hybrid MPI+OpenMP reduces communication overhead and improves efficiency over pure MPI at large node counts for coarse-grained LAMMPS runs.