用直线扩散路径提升3D分子生成效率，采样速度提升100倍。
Straight-Line Diffusion Model for Efficient 3D Molecular Generation
- 让扩散过程走直线轨迹，更匹配分子对噪声的敏感特性。
- 在3D分子生成任务上达到当前最优，采样效率提升100倍。
- 适合需要快速生成高质量3D分子的研究者使用。
基于扩散模型的分子生成虽具潜力，但通常需大量采样步骤才能产出有效样本。本文提出一种新型直线扩散模型（SLDM），将扩散过程设计为线性轨迹。该设计契合分子结构对噪声的敏感特性，并均匀分配重构努力，从而提升学习效率与生成效果。实验表明，SLDM在3D分子生成基准测试中表现领先，采样效率提升100倍。
原文摘要 · Abstract (English)
Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a novel Straight-Line Diffusion Model (SLDM) to tackle this problem, by formulating the diffusion process to follow a linear trajectory. The proposed process aligns well with the noise sensitivity characteristic of molecular structures and uniformly distributes reconstruction effort across the generative process, thus enhancing learning efficiency and efficacy. Consequently, SLDM achieves state-of-the-art performance on 3D molecule generation benchmarks, delivering a 100-fold improvement in sampling efficiency.
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