Poster "molecular dynamics simulation" Papers

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

Xiangxin Zhou, Yi Xiao, Haowei Lin et al.

ICLR 2025posterarXiv:2503.03989
1
citations

AlphaFold Meets Flow Matching for Generating Protein Ensembles

Bowen Jing, Bonnie Berger, Tommi Jaakkola

ICML 2024poster

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