arXiv:2607.11555cs.LG2026-07

用可学习的连续代理替代采样,提升集合函数学习效率与稳定性。

Advancing Optimal Subset Oracle via Learning Relaxation of Neural Set Functions

论文配图:Advancing Optimal Subset Oracle via Learning Relaxation of Neural Set Functions
图 1 · 摘自论文原文
  • 将证据下界重释为集合函数的连续松弛,构建可学习代理目标。
  • 在真实任务上相比基线显著加速推理,计算开销降低且优化更稳定。
  • 适合需要高效集合选择的药物发现与推荐系统场景。

学习神经集合函数在人工智能驱动的药物分子筛选和产品推荐等重要应用中至关重要。近期工作通过均场变分推断,在弱监督设置下引入最优子集预言器来隐式学习集合函数,但其依赖蒙特卡洛采样估计证据下界梯度,导致重复采样带来巨大计算开销,且随机性易使优化轨迹不稳定。本文将证据下界重新解释为集合函数的连续松弛,学习一个替代采样的代理目标,用于变分优化中的梯度估计。该代理在连续域中提供稳定高效的梯度,显著降低计算开销并加速推断。此外,我们在子模最大化条件下建立了近似保证,并揭示了其与变分自由能的联系。在多种真实任务上的实验表明,本方法持续优于现有基线。

原文摘要 · Abstract (English)

Learning neural set functions is pivotal to a wide range of important applications, including compound selection in AI-driven drug discovery and product recommendation. Recent work has introduced optimal subset oracles to implicitly learn set functions under practical weakly supervised settings, where model parameters are optimized through mean-field variational inference. However, these frameworks rely on Monte Carlo sampling to estimate gradients of the evidence lower bound when updating the variational distribution. Repeated sampling across iterations incurs substantial computational overhead, while the resulting stochasticity can destabilize the optimization trajectory. In this work, we reinterpret the evidence lower bound as a continuous relaxation of the set function and learn a surrogate objective that replaces sampling-based ELBO gradient estimation during variational optimization. The learned surrogate provides stable and efficient gradients throughout the continuous domain, thereby reducing computational overhead and accelerating inference. Furthermore, we establish an approximation guarantee for the proposed framework under submodular maximization and characterize its connection to variational free energy. Experiments on a variety of real-world tasks demonstrate consistent improvements over existing baselines.

集合函数变分推断优化加速

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