根据分子图角色差异动态调整掩码率,提升生成质量。
MotifRole-Diff: Risk-Optimal Role-Aware Corruption for Masked Molecular Graph Diffusion
- 按分子图中不同原子/基团的重构难度分配掩码率
- 在QM9上有效率从90.5%提至94.4%,FCD降低至1.609
- 适合需要高精度分子生成的研究者使用
基于离散扩散的分子图生成通常对图到序列表示中的所有标记采用统一的破坏策略,隐含假设不同结构成分具有相同的重建难度和重要性。然而,分子图中不同标记的角色在去噪难度和对解码分子的影响上存在显著差异,这促使应采用角色感知的破坏策略。我们提出MotifRole-Diff,一种角色感知的破坏过程,根据实测的去噪难度和图级扰动影响分配掩码率,同时保持模型架构、干净序列空间和无损分子图解码器。我们将调度选择建模为固定掩码预算下角色的最优风险分配问题。我们的定理刻画了角色加权残差风险的最优性,下游生成性能通过实验评估。在相同架构、训练预算和采样计算条件下,MotifRole-Diff在QM9上将有效性从0.905提升至0.944,同时将FCD从1.701降至1.609;在MOSES上将有效性从0.920提升至0.938,将FCD从2.125降至1.850。角色层面诊断显示各类分子图标记的重构均有改善。这些同算力对比结果表明,结构感知的破坏策略比统一调度更适用于序列化分子图扩散。
原文摘要 · Abstract (English)
Masked discrete diffusion for molecular graph generation typically applies a uniform corruption schedule to all tokens in a lossless graph-to-sequence representation, implicitly treating structurally heterogeneous molecular components as equally difficult and equally important to reconstruct. However, different molecular graph token roles exhibit substantial variation in denoising difficulty and their influence on the decoded molecule, motivating role-specific corruption strategies. We introduce MotifRole-Diff, a role-aware corruption process that allocates masking rates according to empirically measured denoising difficulty and graph-level perturbation impact while preserving the model architecture, clean sequence space, and lossless molecular-graph decoder. We formulate schedule selection as the risk-optimal allocation of a fixed masking budget across token roles. Our theorem characterizes optimality for the modeled role-weighted residual risk, while downstream generation performance is evaluated empirically. Under matched architecture, training budget, and sampling compute, MotifRole-Diff improves validity on QM9 from 0.905 to 0.944 while reducing FCD from 1.701 to 1.609, and on MOSES improves validity from 0.920 to 0.938 while reducing FCD from 2.125 to 1.850. Role-wise diagnostics further show improved reconstruction across molecular graph token categories. Together, these matched-compute results indicate that structurally informed corruption is a more effective masking strategy than uniform schedules for serialized molecular graph diffusion.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。