2 papers
cs.LG2025
Regularization via f-Divergence: An Application to Multi-Oxide Spectroscopic Analysis
Weizhi Li, Natalie Klein, Brendan Gifford +3
In this paper, we address the task of characterizing the chemical composition of planetary surfaces using convolutional neural networks (CNNs). Specifically, we seek to predict the…
physics.chem-ph2024
Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Networks
Emily Shinkle, Aleksandra Pachalieva, Riti Bahl +4
Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contrib…