"molecular docking" Papers

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Composing Unbalanced Flows for Flexible Docking and Relaxation

Gabriele Corso, Vignesh Ram Somnath, Noah Getz et al.

ICLR 2025
8
citations

Diffusion Generative Modeling on Lie Group Representations

Marco Bertolini, Tuan Le, Djork-Arné Clevert

NEURIPS 2025spotlightarXiv:2502.02513
2
citations

Fast and Accurate Blind Flexible Docking

Zizhuo Zhang, Lijun Wu, Kaiyuan Gao et al.

ICLR 2025arXiv:2502.14934
1
citations

DisCo-Diff: Enhancing Continuous Diffusion Models with Discrete Latents

Yilun Xu, Gabriele Corso, Tommi Jaakkola et al.

ICML 2024arXiv:2407.03300
21
citations

Pre-Training Protein Bi-level Representation Through Span Mask Strategy On 3D Protein Chains

Jiale Zhao, Wanru Zhuang, Jia Song et al.

ICML 2024arXiv:2402.01481
9
citations

Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge

Yufei Huang, Odin Zhang, Lirong Wu et al.

ICML 2024spotlightarXiv:2402.11459
22
citations