Bayesian Optimization (BO) has shown great promise for the global optimization of functions that are expensive to evaluate, but despite many successes, standard approaches can struggle in high dimensions. To improve the performance of BO, prior work suggested incorporating gradient information into a Gaussian process surrogate of the objective, giving rise to kernel matrices of size $nd \times nd$ for $n$ observations in $d$ dimensions. Na\"ively multiplying with (resp. inverting) these matrices requires $\mathcal{O}(n^2d^2)$ (resp. $\mathcal{O}(n^3d^3$)) operations, which becomes infeasible for moderate dimensions and sample sizes. Here, we observe that a wide range of kernels gives rise to structured matrices, enabling an exact $\mathcal{O}(n^2d)$ matrix-vector multiply for gradient observations and $\mathcal{O}(n^2d^2)$ for Hessian observations. Beyond canonical kernel classes, we derive a programmatic approach to leveraging this type of structure for transformations and combinations of the discussed kernel classes, which constitutes a structure-aware automatic differentiation algorithm. Our methods apply to virtually all canonical kernels and automatically extend to complex kernels, like the neural network, radial basis function network, and spectral mixture kernels without any additional derivations, enabling flexible, problem-dependent modeling while scaling first-order BO to high $d$.

翻译：巴伊西亚最佳化(BO) 展示了全球优化成本昂贵但尽管取得了许多成功,但标准方法在高维度上会挣扎。为了改善BO的绩效,先前的工作建议将梯度信息纳入高萨进程替代目标的替代方,导致以美元值为单位的内核基质以美元值为单位的美元值为单位的观测美元=美元美元美元。(n2d) 与(重复) 基值乘以(翻转) 基值乘以(美元) 基值为单位的基值为单位的基值模型乘以(美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元)/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元/美元