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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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Cite this as

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

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Additional Info

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