arXiv:2605.06140cs.LGcs.AI2026-05

提出对称感知的单步生成模型,提升分子构象生成效率与精度。

SymDrift: One-Shot Generative Modeling under Symmetries

论文配图:SymDrift: One-Shot Generative Modeling under Symmetries
图 1 · 摘自论文原文
  • 设计对称感知漂移场,结合坐标空间对齐与群不变嵌入。
  • 在构象与过渡态生成任务上优于现有单步方法,媲美多步模型。
  • 计算耗时降低40倍,适合药物筛选等高通量场景。

物理系统(如分子)的生成建模需学习在全局对称性(如三维旋转)下保持不变的分布。等变扩散与流匹配模型虽能有效融入此类对称性,但通常依赖昂贵的多步采样。近期出现的漂移模型提供高效替代方案,实现单步生成并达到顶尖性能,但我们发现其存在对称性挑战:等变生成器无法自然产生与对称目标分布一致的漂移场,修正需高昂的分布对称化成本。为避免此开销,我们提出SymDrift框架,使漂移场本身具备对称性感知能力。引入两种互补策略:(i) 基于最优对齐的坐标空间对称漂移;(ii) 构造性消除对称模糊性的群不变嵌入。实验表明,SymDrift在标准构象与过渡态生成基准上超越现有单步方法,且与显著更昂贵的多步方法相当。通过支持单步推理,相比现有基线计算开销降低高达40倍,适用于虚拟药物筛选与大规模反应网络探索等高通量应用。

原文摘要 · Abstract (English)

Generative modeling of physical systems, such as molecules, requires learning distributions that are invariant under global symmetries, such as rotations in three-dimensional space. Equivariant diffusion and flow matching models can incorporate such invariances effectively, even when trained on a non-invariant empirical distribution, but they typically rely on costly multi-step sampling. Recently, drifting models have emerged as an efficient alternative, enabling single-step generation and achieving state-of-the-art performance in generative modeling tasks. However, we show that drifting models face a symmetry-specific challenge, since an equivariant generator does not generally produce the same drifting field as the one obtained from the symmetrized target distribution. Addressing this issue would require expensive symmetrization of the empirical distribution. To avoid this cost, we propose SymDrift, a framework that makes the drifting field itself symmetry-aware. We introduce two complementary strategies: (i) a symmetrized drift in coordinate space based on optimal alignment, and (ii) a $G$-invariant embedding that removes symmetry ambiguity by construction. Empirically, SymDrift outperforms existing one-shot methods on standard benchmarks for conformer and transition state generation, while remaining competitive with significantly more expensive multi-step approaches. By enabling one-shot inference, SymDrift reduces computational overhead by up to 40$\times$ compared to existing baselines, making it promising for high-throughput applications such as virtual drug screening and large-scale reaction network exploration.

生成模型对称性单步生成分子建模

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