Optimizing an unknown function under safety constraints is a central task in robotics, biomedical engineering, and many other disciplines, and increasingly safe Bayesian Optimization (BO) is used for this. Due to the safety critical nature of these applications, it is of utmost importance that theoretical safety guarantees for these algorithms translate into the real world. In this work, we investigate three safety-related issues of the popular class of SafeOpt-type algorithms. First, these algorithms critically rely on frequentist uncertainty bounds for Gaussian Process (GP) regression, but concrete implementations typically utilize heuristics that invalidate all safety guarantees. We provide a detailed analysis of this problem and introduce Real-\b{eta}-SafeOpt, a variant of the SafeOpt algorithm that leverages recent GP bounds and thus retains all theoretical guarantees. Second, we identify assuming an upper bound on the reproducing kernel Hilbert space (RKHS) norm of the target function, a key technical assumption in SafeOpt-like algorithms, as a central obstacle to real-world usage. To overcome this challenge, we introduce the Lipschitz-only Safe Bayesian Optimization (LoSBO) algorithm, which guarantees safety without an assumption on the RKHS bound, and empirically show that this algorithm is not only safe, but also exhibits superior performance compared to the state-of-the-art on several function classes. Third, SafeOpt and derived algorithms rely on a discrete search space, making them difficult to apply to higher-dimensional problems. To widen the applicability of these algorithms, we introduce Lipschitz-only GP-UCB (LoS-GP-UCB), a variant of LoSBO applicable to moderately high-dimensional problems, while retaining safety.

Reproducing kernel Hilbert spaces (RKHSs) are very important function spaces, playing an important role in machine learning, statistics, numerical analysis and pure mathematics. Since Lipschitz and H\"older continuity are important regularity properties, with many applications in interpolation, approximation and optimization problems, in this work we investigate these continuity notion in RKHSs. We provide several sufficient conditions as well as an in depth investigation of reproducing kernels inducing prescribed Lipschitz or H\"older continuity. Apart from new results, we also collect related known results from the literature, making the present work also a convenient reference on this topic.

Kernel methods are powerful tools to capture nonlinear patterns behind data. They implicitly learn high (even infinite) dimensional nonlinear features in the Reproducing Kernel Hilbert Space (RKHS) while making the computation tractable by leveraging the kernel trick. Classic kernel methods learn a single layer of nonlinear features, whose representational power may be limited. Motivated by recent success of deep neural networks (DNNs) that learn multi-layer hierarchical representations, we propose a Stacked Kernel Network (SKN) that learns a hierarchy of RKHS-based nonlinear features. SKN interleaves several layers of nonlinear transformations (from a linear space to a RKHS) and linear transformations (from a RKHS to a linear space). Similar to DNNs, a SKN is composed of multiple layers of hidden units, but each parameterized by a RKHS function rather than a finite-dimensional vector. We propose three ways to represent the RKHS functions in SKN: (1)nonparametric representation, (2)parametric representation and (3)random Fourier feature representation. Furthermore, we expand SKN into CNN architecture called Stacked Kernel Convolutional Network (SKCN). SKCN learning a hierarchy of RKHS-based nonlinear features by convolutional operation with each filter also parameterized by a RKHS function rather than a finite-dimensional matrix in CNN, which is suitable for image inputs. Experiments on various datasets demonstrate the effectiveness of SKN and SKCN, which outperform the competitive methods.