3 papers
physics.chem-ph2026
Evaluating Electrostatic Embedding MLIP/MM for Relative Binding Free Energy Calculations
Stephen E. Farr, Gianni De Fabritiis
Alchemical relative binding free energy (RBFE) calculations are limited by the fixed-charge approximation of classical force fields. Hybrid machine learning interatomic potential/m…
cs.DS2026
Distributed Approximate Maximum Matching and Minimum Vertex Cover via Generalized Graph Decomposition
Peter Davies-Peck
The classic lower bound of Kuhn, Moscibroda and Wattenhofer [JACM 2016] states that approximate maximum matching and approximate vertex cover (among other problems) in the LOCAL mo…
cs.DS2025
On the Locality of the Lovász Local Lemma
Peter Davies-Peck
The Lovász Local Lemma is a versatile result in probability theory, characterizing circumstances in which a collection of `bad events', each occurring with probability at most…