2 papers
physics.chem-ph2024
Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials
Zachary A. H. Goodwin, Malia B. Wenny, Julia H. Yang +11
Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' a…
physics.comp-ph2024
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
Blake R. Duschatko, Xiang Fu, Cameron Owen +4
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temper…