arXiv:2607.23480cs.LGmath.OC2026-07

提出多阶段框架,让生成模型更高效地解决有约束的数据优化问题。

A Multi-stage Constrained Optimization Framework for Data-driven Problems

论文配图:A Multi-stage Constrained Optimization Framework for Data-driven Problems
图 1 · 摘自论文原文
  • 分阶段设计:用熵约束变分自编码器提取关键变量,降低优化维度。
  • 统一变换模块使潜空间分布更均匀,避免训练崩溃和分布偏差。
  • 无需迭代求解乘子即可满足约束,适合药物分子等高复杂度设计任务。

变分自编码器(VAEs)将高维噪声数据压缩为紧凑的潜在表示,使下游优化更可行。但基于VAE的约束优化仍面临三大挑战:(i) 潜在空间中有效采样;(ii) 识别真正影响目标与约束的决策变量;(iii) 约束施加不破坏训练稳定性。本文提出多阶段约束优化框架(MCOF)。首先,结合熵约束VAE与特征选择器,将目标与约束信息嵌入特定潜变量子集,实现低维优化同时保留解的多样性。其次,引入均匀变换(UT)模块,通过逐维概率积分变换,将非规则聚合后验替换为有界盒上的均匀分布,缓解后验坍缩与高斯混合偏差。第三,采用约束优先滤波法(CPFM),通过交替减少违反约束与目标值,并结合滤波接受准则求解代理问题,无需乘子估计即可返回满足学习代理模型指定容差的可行解。最后,对未选潜变量重新采样,生成单个最优解的多样化解码。在合成问题上,各阶段可被消融并恢复解析最优解;在ZINC250k药物设计任务中,生成分子满足约束且与训练集完全新颖。

原文摘要 · Abstract (English)

Variational autoencoders (VAEs) transform high-dimensional, often noisy data into a compact latent representation, making downstream optimization more tractable. Three challenges persist in VAE-based constrained optimization: (i) sampling effectively within the latent space, (ii) identifying the active decision variables that actually influence the objective and constraints, and (iii) enforcing constraints without destabilizing training. We propose a Multi-stage Constrained Optimization Framework (MCOF). First, an entropy-constrained VAE (EC-VAE) coupled with a feature selector embeds objective and constraint information into a designated subset of latent variables, so that optimization proceeds over a low-dimensional subspace while the remaining coordinates supply solution diversity. Second, a Uniform Transformation (UT) module applies a per-dimension probability integral transform, replacing the irregular aggregate posterior with a uniform distribution over a bounded box and mitigating posterior collapse and Gaussian mixture bias. Third, a constraint-priority filter method (CPFM) solves the resulting surrogate problem by alternating violation-reduction and objective-reduction steps under a filter acceptance test, returning solutions that are feasible for the learned surrogate to a specified tolerance without requiring multiplier estimation. Finally, unselected latent coordinates are resampled to generate diverse decodings of a single optimized solution. We validate MCOF on a synthetic problem, where we ablate each stage and recover the analytic optimum, and on a ZINC250k drug design task, where the generated molecules satisfy the imposed constraints and are entirely novel relative to the training set.

生成模型约束优化药物设计

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