用于分子图生成的等变高效联合离散与连续均值流 / Equivariant Efficient Joint Discrete and Continuous MeanFlow for Molecular Graph Generation
1️⃣ 一句话总结
这篇论文提出了一个名为EQUIMF的等变生成框架,它能同时高效地生成分子的结构(原子连接)和三维几何形状,在保证物理合理性的同时,比现有方法生成质量更高、速度更快。
Graph-structured data jointly contain discrete topology and continuous geometry, which poses fundamental challenges for generative modeling due to heterogeneous distributions, incompatible noise dynamics, and the need for equivariant inductive biases. Existing flow-matching approaches for graph generation typically decouple structure from geometry, lack synchronized cross-domain dynamics, and rely on iterative sampling, often resulting in physically inconsistent molecular conformations and slow sampling. To address these limitations, we propose Equivariant MeanFlow (EQUIMF), a unified SE(3)-equivariant generative framework that jointly models discrete and continuous components through synchronized MeanFlow dynamics. EQUIMF introduces a unified time bridge and average-velocity updates with mutual conditioning between structure and geometry, enabling efficient few-step generation while preserving physical consistency. Moreover, we develop a novel discrete MeanFlow formulation with a simple yet effective parameterization to support efficient generation over discrete graph structures. Extensive experiments demonstrate that EQUIMF consistently outperforms prior diffusion and flow-matching methods in generation quality, physical validity, and sampling efficiency.
用于分子图生成的等变高效联合离散与连续均值流 / Equivariant Efficient Joint Discrete and Continuous MeanFlow for Molecular Graph Generation
这篇论文提出了一个名为EQUIMF的等变生成框架,它能同时高效地生成分子的结构(原子连接)和三维几何形状,在保证物理合理性的同时,比现有方法生成质量更高、速度更快。
源自 arXiv: 2604.08189