2 citations · 4 across the 5 of their papers we have counts for
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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…
Coarse-Graining in Quantum Mechanics: Distinguishable and Indistinguishable Particles
Patrick G. Sahrmann, Gregory A. Voth
Bottom-up coarse-grained (CG) modeling expands the spatial and temporal scales of molecular simulation by seeking a reduced, thermodynamically consistent representation of an atomi…
Coarse-Graining with Equivariant Neural Networks: A Path Towards Accurate and Data-Efficient Models
Timothy D. Loose, Patrick G. Sahrmann, Thomas S. Qu +1
Machine learning has recently entered into the mainstream of coarse-grained (CG) molecular modeling and simulation. While a variety of methods for incorporating deep learning into…
Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models Through Virtual Particles
Patrick G. Sahrmann, Timothy D. Loose, Aleksander E. P. Durumeric +1
Coarse-grained (CG) models parameterized using atomistic reference data, i.e., 'bottom up' CG models, have proven useful in the study of biomolecules and other soft matter. However…
Centroid Molecular Dynamics Can Be Greatly Accelerated Through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics
Timothy D. Loose, Patrick G. Sahrmann, Gregory A. Voth
For nearly the past 30 years, Centroid Molecular Dynamics (CMD) has proven to be a viable classical-like phase space formulation for the calculation of quantum dynamical properties…