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cs.LG2025
AlphaNet: Scaling Up Local-frame-based Atomistic Interatomic Potential
Bangchen Yin, Jiaao Wang, Weitao Du +9
Molecular dynamics simulations demand an unprecedented combination of accuracy and scalability to tackle grand challenges in catalysis and materials design. To bridge this gap, we…
cs.LG2024
Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
Yuanqi Du, Michael Plainer, Rob Brekelmans +5
Rare event sampling in dynamical systems is a fundamental problem arising in the natural sciences, which poses significant computational challenges due to an exponentially large sp…
cs.LG2024
Navigating Chemical Space with Latent Flows
Guanghao Wei, Yining Huang, Chenru Duan +2
Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyon…