Jherome Brylle Woody Santos

The paper improves k-means clustering for MD simulations with new seeding strategies, reducing runtime without sacrificing clustering quality.

The paper introduces an active learning strategy using Thompson sampling to efficiently screen peptide libraries with AlphaFold-based binding predictions, achieving significant improvements over random sampling.

PRISM clusters molecular pathways using structural medoids and geometric dissimilarities, showing robust clustering across complex biomolecular transitions.