Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization

Generating ligand molecules for specific protein targets, known as structure-based drug design, is a fundamental problem in therapeutics development and biological discovery.

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Siyi Gu, Minkai Xu, Alexander Powers, Weili Nie, Tomas Geffner, Karsten Kreis, Jure Leskovec, Arash Vahdat, Stefano Ermon (2024). Dataset: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization. https://doi.org/10.57702/pd078di3

DOI retrieved: December 16, 2024

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Created December 16, 2024
Last update December 16, 2024
Defined In https://doi.org/10.48550/arXiv.2407.01648
Author Siyi Gu
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Minkai Xu
Alexander Powers
Weili Nie
Tomas Geffner
Karsten Kreis
Jure Leskovec
Arash Vahdat
Stefano Ermon