用分层扩散生成有向无环图,让结构与条件更匹配。
SeaDAG: Semi-autoregressive Diffusion for Conditional Directed Acyclic Graph Generation
- 分层设计去噪速度,模拟分层自回归生成
- 训练中显式优化条件损失,提升结构真实性与属性契合度
- 适合电路设计、分子生成等需精准结构的场景
我们提出SeaDAG,一种用于条件生成有向无环图(DAG)的半自回归扩散模型。针对DAG固有的分层结构,通过为不同层设计不同的去噪速度,模拟分层自回归生成过程。与传统自回归方法缺乏全局图结构视图不同,我们的方法在每个扩散步骤中保持完整图结构,支持需要全图信息的操作,如属性控制。利用此能力,我们在训练中引入图属性解码器评估DAG属性,并通过条件损失显式训练模型学习图条件,增强扩散模型生成既真实又符合指定属性的图的能力。我们在两个代表性任务上评估该方法:(1) 从真值表生成电路,精确的DAG结构对电路功能实现至关重要;(2) 基于量子性质生成分子。结果表明,该方法能生成高质量且符合给定条件的现实DAG。
原文摘要 · Abstract (English)
We introduce SeaDAG, a semi-autoregressive diffusion model for conditional generation of Directed Acyclic Graphs (DAGs). Considering their inherent layer-wise structure, we simulate layer-wise autoregressive generation by designing different denoising speed for different layers. Unlike conventional autoregressive generation that lacks a global graph structure view, our method maintains a complete graph structure at each diffusion step, enabling operations such as property control that require the full graph structure. Leveraging this capability, we evaluate the DAG properties during training by employing a graph property decoder. We explicitly train the model to learn graph conditioning with a condition loss, which enhances the diffusion model's capacity to generate graphs that are both realistic and aligned with specified properties. We evaluate our method on two representative conditional DAG generation tasks: (1) circuit generation from truth tables, where precise DAG structures are crucial for realizing circuit functionality, and (2) molecule generation based on quantum properties. Our approach demonstrates promising results, generating high-quality and realistic DAGs that closely align with given conditions.
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