28 citations · 55 across the 16 of their papers we have counts for
3 papers · 1 filter
Bridging Molecular Scales with Implicit Score Matching for Bottom-Up Coarse Graining
Patrick G. Sahrmann, Nicholas Lubbers, Benjamin T. Nebgen +4
Molecular dynamics simulations provide a computational microscope for atomic scale processes but remain restricted to relatively small spatial and temporal scales. Coarse-grained m…
Learning Thermal Response Forces: A Method for Extending the Thermodynamic Transferability of Coarse-Grained Models via Machine-Learning
Patrick G. Sahrmann, Benjamin T. Nebgen, Kipton Barros +1
Machine-learned (ML) coarse-grained (CG) models are a promising tool for significantly enhancing the efficiency of molecular simulations by systematically removing degrees of freed…
Extemporaneous Mechanochemistry: Shockwave Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy
Brenden W. Hamilton, Matthew P. Kroonblawd, Alejandro Strachan
Regions of energy localization referred to as hotspots are known to govern shock initiation and the run-to-detonation in energetic materials. Mounting computational evidence points…