2024 "molecular dynamics simulation" Papers

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AlphaFold Meets Flow Matching for Generating Protein Ensembles

Bowen Jing, Bonnie Berger, Tommi Jaakkola

ICML 2024poster

Equivariant Graph Neural Operator for Modeling 3D Dynamics

Minkai Xu, Jiaqi Han, Aaron Lou et al.

ICML 2024oral

Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks

Haoyu Li, Shichang Zhang, Longwen Tang et al.

ICML 2024poster

Topological Neural Networks go Persistent, Equivariant, and Continuous

Yogesh Verma, Amauri Souza, Vikas Garg

ICML 2024poster