Unified Guidance for Geometry-Conditioned Molecular Generation

• URL: http://arxiv.org/abs/2501.02526v1
• Date: Sun, 05 Jan 2025 12:58:01 GMT
• Title: Unified Guidance for Geometry-Conditioned Molecular Generation
• Authors: Sirine Ayadi, Leon Hetzel, Johanna Sommer, Fabian Theis, Stephan Günnemann,
• Abstract summary: We introduce UniGuide, a framework for controlled geometric guidance of unconditional diffusion models. We show how applications such as structure-based, fragment-based, and ligand-based drug design are formulated in the UniGuide framework.
• Score: 41.94578826467316
• License:
• 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.

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