标题： 几何条件分子生成的统一指导 显示英文标题

标题： Unified Guidance for Geometry-Conditioned Molecular Generation

摘要： 有效设计分子几何结构对于推动药物创新至关重要，这一领域由于生成模型的成功，特别是扩散模型的成功而受到了广泛关注。然而，当前的分子扩散模型是针对特定下游任务设计的，缺乏适应性。我们引入了UniGuide，这是一种用于无条件扩散模型的受控几何引导框架，在推理过程中允许灵活的条件设置，而无需额外的训练或网络。我们展示了诸如基于结构、片段和配体的药物设计等应用如何在UniGuide框架中进行表述，并证明其性能与专用模型相当或更优。提供一种更通用的方法，UniGuide有潜力简化分子生成模型的开发，使其能够直接应用于各种应用场景。 显示英文摘要

摘要： 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.