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cs.LG2024
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics
Fang Sun, Zijie Huang, Haixin Wang +4
Accurately predicting long-horizon molecular dynamics (MD) trajectories remains a significant challenge, as existing deep learning methods often struggle to retain fidelity over ex…
cs.AI2024
Automated Molecular Concept Generation and Labeling with Large Language Models
Zimin Zhang, Qianli Wu, Botao Xia +4
Artificial intelligence (AI) is transforming scientific research, with explainable AI methods like concept-based models (CMs) showing promise for new discoveries. However, in molec…