NucleusDiff

Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design

Shengchao Liu^{1,2 ♠}
Divin Yan ^{1 ♠}
Weitao Du⁵
Weiyang Liu⁴
Hongyu Guo³
Christian Borgs^2♦
Jennifer Chayes^2♦
Anima Anandkumar^1♦

¹Caltech
²UC Berkeley
³National Research Council Canada
⁴Max Planck Institute for Intelligent Systems
⁴DAMO Academy

^♠Equal contribution
^♦Equal advising

Paper
Code

NucleusDiff Pipeline

Atom Collision in Structure-Based Drug Design

Inference

5. Concurrent Visualization of Ligand-Specific and Joint Ligand-Manifold Inference Processes in NucleusDiff: Comparative Analysis of the Evolution from Random Noise to Final Structures across Proteins 2NGS and 4U5S.

Citation

@article{liu2024nucleusdiff,
    title={Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design},
    author={Shengchao Liu, Divin Yan, Weitao Du, Weiyang Liu, Hongyu Guo, Christian Borgs, Jennifer Chayes, Anima Anandkumar},
    journal={arXiv preprint },
    year={2024}
}

Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design

Paper

Code

NucleusDiff Pipeline

Atom Collision in Structure-Based Drug Design

Inference

5. Concurrent Visualization of Ligand-Specific and Joint Ligand-Manifold Inference Processes in NucleusDiff: Comparative Analysis of the Evolution from Random Noise to Final Structures across Proteins 2NGS and 4U5S.

Citation