"molecular dynamics simulation" Papers

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FlashMD: long-stride, universal prediction of molecular dynamics

Filippo Bigi, Sanggyu Chong, Agustinus Kristiadi et al.

NEURIPS 2025spotlightarXiv:2505.19350
7
citations

Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows

Xiangxin Zhou, Yi Xiao, Haowei Lin et al.

ICLR 2025arXiv:2503.03989
2
citations

AlphaFold Meets Flow Matching for Generating Protein Ensembles

Bowen Jing, Bonnie Berger, Tommi Jaakkola

ICML 2024arXiv:2402.04845
195
citations

Equivariant Graph Neural Operator for Modeling 3D Dynamics

Minkai Xu, Jiaqi Han, Aaron Lou et al.

ICML 2024oralarXiv:2401.11037
44
citations

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

Haoyu Li, Shichang Zhang, Longwen Tang et al.

ICML 2024arXiv:2401.08627
2
citations

Topological Neural Networks go Persistent, Equivariant, and Continuous

Yogesh Verma, Amauri Souza, Vikas Garg

ICML 2024arXiv:2406.03164
12
citations