用时间校正采样器实现3D分子的精准条件生成
Conditional Synthesis of 3D Molecules with Time Correction Sampler
- 引入可自适应调节的在线引导机制，控制生成过程
- 在保持分子有效性的同时，精准匹配目标化学属性
- 适合药物设计与材料逆向研发场景
扩散模型在多个领域表现出色，包括分子生成。然而，由于在追求特定化学性质与生成符合数据分布的有效样本之间存在固有权衡，条件分子生成仍具挑战。本文提出时间感知条件合成（TACS），将自适应控制的即插即用式在线引导集成至扩散模型中，推动样本向目标属性靠拢，同时保证分子的有效性与稳定性。算法核心是新型扩散采样器——时间校正采样器（TCS），可在每一步反向扩散过程中控制引导信号，确保生成分子始终位于正确流形上。所提方法在条件3D分子生成任务中表现显著，为逆向分子设计提供新路径，有望推动药物发现、材料科学等领域的发展。
原文摘要 · Abstract (English)
Diffusion models have demonstrated remarkable success in various domains, including molecular generation. However, conditional molecular generation remains a fundamental challenge due to an intrinsic trade-off between targeting specific chemical properties and generating meaningful samples from the data distribution. In this work, we present Time-Aware Conditional Synthesis (TACS), a novel approach to conditional generation on diffusion models. It integrates adaptively controlled plug-and-play "online" guidance into a diffusion model, driving samples toward the desired properties while maintaining validity and stability. A key component of our algorithm is our new type of diffusion sampler, Time Correction Sampler (TCS), which is used to control guidance and ensure that the generated molecules remain on the correct manifold at each reverse step of the diffusion process at the same time. Our proposed method demonstrates significant performance in conditional 3D molecular generation and offers a promising approach towards inverse molecular design, potentially facilitating advancements in drug discovery, materials science, and other related fields.
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