2 papers
physics.chem-ph2026
MDArena: Evaluating Coding Agents on Realistic Molecular Dynamics Workflows
Nithishwer Mouroug Anand, Wei-Tse Hsu, Kyle Vaccaro +6
Accelerating scientific discovery is among the most consequential applications of AI, and computational biomolecular simulation stands out as a particularly promising target within…
cs.LG2025
Can AI-predicted complexes teach machine learning to compute drug binding affinity?
Wei-Tse Hsu, Savva Grevtsev, Thomas Douglas +2
We evaluate the feasibility of using co-folding models for synthetic data augmentation in training machine learning-based scoring functions (MLSFs) for binding affinity prediction.…