用梯度方法优化黑箱函数,速度比传统方法快100倍。
VBO-MI: A Fully Gradient-Based Bayesian Optimization Framework Using Variational Mutual Information Estimation
- 用神经网络直接计算最优输入,全程可梯度更新。
- 在多项任务中实现与顶尖方法相当甚至更好的效果。
- 适合需要快速迭代的高维优化场景,如工程设计、控制问题。
许多现实任务需要优化昂贵的黑箱函数,仅能通过带噪声的评估获得结果,这通常由贝叶斯优化(BO)处理。尽管贝叶斯神经网络(BNN)已成为高维场景下替代高斯过程(GP)的可扩展方案,但传统BNN-BO框架仍受限于后验采样和获取函数优化的高成本。本文提出VBO-MI(基于变分互信息估计的变分贝叶斯优化),一种完全基于梯度的贝叶斯优化框架,利用变分互信息估计的最新进展。为实现端到端梯度传播,采用动作-评判者架构:动作网络(action-net)用于探索输入空间,变分评判者(variational critic)用于估计信息增益。该设计有效消除了传统内层获取函数优化瓶颈,在多项基准测试中实现高达10²倍的浮点运算量(FLOPs)降低。我们在包括高维合成函数、偏微分方程优化、月球着陆器控制问题以及类别型害虫控制等复杂真实任务上验证了方法,实验表明,VBO-MI在优化性能和计算可扩展性方面均优于或持平于基线方法。
原文摘要 · Abstract (English)
Many real-world tasks require optimizing expensive black-box functions accessible only through noisy evaluations, a setting commonly addressed with Bayesian optimization (BO). While Bayesian neural networks (BNNs) have recently emerged as scalable alternatives to Gaussian Processes (GPs), traditional BNN-BO frameworks remain burdened by expensive posterior sampling and acquisition function optimization. In this work, we propose {VBO-MI} (Variational Bayesian Optimization with Mutual Information), a fully gradient-based BO framework that leverages recent advances in variational mutual information estimation. To enable end-to-end gradient flow, we employ an actor-critic architecture consisting of an {action-net} to navigate the input space and a {variational critic} to estimate information gain. This formulation effectively eliminates the traditional inner-loop acquisition optimization bottleneck, achieving up to a {$10^2 \times$ reduction in FLOPs} compared to BNN-BO baselines. We evaluate our method on a diverse suite of benchmarks, including high-dimensional synthetic functions and complex real-world tasks such as PDE optimization, the Lunar Lander control problem, and categorical Pest Control. Our experiments demonstrate that VBO-MI consistently provides the same or superior optimization performance and computational scalability over the baselines.
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