13 citations · 29 across the 10 of their papers we have counts for
3 papers · 1 filter
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…
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…
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…