1. Unified Guidance for Geometry-Conditioned Molecular Generation
- Author
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Ayadi, Sirine, Hetzel, Leon, Sommer, Johanna, Theis, Fabian, and Günnemann, Stephan
- Subjects
Quantitative Biology - Biomolecules ,Computer Science - Machine Learning - Abstract
Effectively designing molecular geometries is essential to advancing pharmaceutical innovations, a domain, which has experienced great attention through the success of generative models and, in particular, diffusion models. However, current molecular diffusion models are tailored towards a specific downstream task and lack adaptability. We introduce UniGuide, a framework for controlled geometric guidance of unconditional diffusion models that allows flexible conditioning during inference without the requirement of extra training or networks. We show how applications such as structure-based, fragment-based, and ligand-based drug design are formulated in the UniGuide framework and demonstrate on-par or superior performance compared to specialised models. Offering a more versatile approach, UniGuide has the potential to streamline the development of molecular generative models, allowing them to be readily used in diverse application scenarios., Comment: 38th Conference on Neural Information Processing Systems (NeurIPS)
- Published
- 2025