ICML "molecular dynamics simulation" Papers

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AlphaFold Meets Flow Matching for Generating Protein Ensembles

Bowen Jing, Bonnie Berger, Tommi Jaakkola

ICML 2024posterarXiv:2402.04845

Equivariant Graph Neural Operator for Modeling 3D Dynamics

Minkai Xu, Jiaqi Han, Aaron Lou et al.

ICML 2024oralarXiv:2401.11037

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

Haoyu Li, Shichang Zhang, Longwen Tang et al.

ICML 2024posterarXiv:2401.08627

Topological Neural Networks go Persistent, Equivariant, and Continuous

Yogesh Verma, Amauri Souza, Vikas Garg

ICML 2024posterarXiv:2406.03164