2 papers
cs.LG2025
Unsupervised Atomic Data Mining via Multi-Kernel Graph Autoencoders for Machine Learning Force Fields
Hong Sun, Joshua A. Vita, Amit Samanta +1
Constructing a chemically diverse dataset while avoiding sampling bias is critical to training efficient and generalizable force fields. However, in computational chemistry and mat…
cond-mat.mtrl-sci2024
Ice phase classification made easy with score-based denoising
Hong Sun, Sebastien Hamel, Tim Hsu +3
Accurate identification of ice phases is essential for understanding various physicochemical phenomena. However, such classification for structures simulated with molecular dynamic…