3 papers
physics.chem-ph2026
A Generalized Approach for Incorporating Geometry and Directionality into Coarse-Grained Machine-Learned Potentials
Arthur Y. Lin, Tejas Dahiya, Rose K. Cersonsky
Machine-learned interatomic potentials have enabled highly accurate atomistic simulations, but extending these capabilities to coarse-grained systems remains challenging due to the…
cond-mat.soft2025
Extrapolation of Machine-Learning Interatomic Potentials for Organic and Polymeric Systems
Natalie E. Hooven, Arthur Y. Lin, Charles H. Carroll +1
Machine-Learning Interatomic Potentials (MLIPs) have surged in popularity due to their promise of expanding the spatiotemporal scales possible for simulating molecules with high fi…
cs.LG2025
Interpretable Visualizations of Data Spaces for Classification Problems
Christian Jorgensen, Arthur Y. Lin, Rhushil Vasavada +1
How do classification models "see" our data? Based on their success in delineating behaviors, there must be some lens through which it is easy to see the boundary between classes;…