Symmetric nonnegative matrix factorization (SymNMF) is a powerful tool for clustering, which typically uses the $k$-nearest neighbor ($k$-NN) method to construct similarity matrix. However, $k$-NN may mislead clustering since the neighbors may belong to different clusters, and its reliability generally decreases as $k$ grows. In this paper, we construct the similarity matrix as a weighted $k$-NN graph with learnable weight that reflects the reliability of each $k$-th NN. This approach reduces the search space of the similarity matrix learning to $n - 1$ dimension, as opposed to the $\mathcal{O}(n^2)$ dimension of existing methods, where $n$ represents the number of samples. Moreover, to obtain a discriminative similarity matrix, we introduce a dissimilarity matrix with a dual structure of the similarity matrix, and propose a new form of orthogonality regularization with discussions on its geometric interpretation and numerical stability. An efficient alternative optimization algorithm is designed to solve the proposed model, with theoretically guarantee that the variables converge to a stationary point that satisfies the KKT conditions. The advantage of the proposed model is demonstrated by the comparison with nine state-of-the-art clustering methods on eight datasets. The code is available at \url{https://github.com/lwl-learning/LSDGSymNMF}.

Bayesian Optimization (BO) is a sample-efficient optimization algorithm widely employed across various applications. In some challenging BO tasks, input uncertainty arises due to the inevitable randomness in the optimization process, such as machining errors, execution noise, or contextual variability. This uncertainty deviates the input from the intended value before evaluation, resulting in significant performance fluctuations in the final result. In this paper, we introduce a novel robust Bayesian Optimization algorithm, AIRBO, which can effectively identify a robust optimum that performs consistently well under arbitrary input uncertainty. Our method directly models the uncertain inputs of arbitrary distributions by empowering the Gaussian Process with the Maximum Mean Discrepancy (MMD) and further accelerates the posterior inference via Nystrom approximation. Rigorous theoretical regret bound is established under MMD estimation error and extensive experiments on synthetic functions and real problems demonstrate that our approach can handle various input uncertainties and achieve state-of-the-art performance.

Bayesian optimization (BO) is widely adopted in black-box optimization problems and it relies on a surrogate model to approximate the black-box response function. With the increasing number of black-box optimization tasks solved and even more to solve, the ability to learn from multiple prior tasks to jointly pre-train a surrogate model is long-awaited to further boost optimization efficiency. In this paper, we propose a simple approach to pre-train a surrogate, which is a Gaussian process (GP) with a kernel defined on deep features learned from a Transformerbased encoder, using datasets from prior tasks with possibly heterogeneous input spaces. In addition, we provide a simple yet effective mix-up initialization strategy for input tokens corresponding to unseen input variables and therefore accelerate new tasks' convergence. Experiments on both synthetic and real benchmark problems demonstrate the effectiveness of our proposed pre-training and transfer BO strategy over existing methods. In black-box optimization problems, one could only observe outputs of the function being optimized based on some given inputs, and can hardly access the explicit form of the function. These kinds of optimization problems are ubiquitous in practice (e.g., (Mahapatra et al., 2015; Korovina et al., 2020; Griffiths & Lobato, 2020)). Among black-box optimization problems, some are particularly challenging since their function evaluations are expensive, in the sense that the evaluation either takes a substantial amount of time or requires a considerable monetary cost.

We proposed a new technique to accelerate sampling methods for solving difficult optimization problems. Our method investigates the intrinsic connection between posterior distribution sampling and optimization with Langevin dynamics, and then we propose an interacting particle scheme that approximates a Reweighted Interacting Langevin Diffusion system (RILD). The underlying system is designed by adding a multiplicative source term into the classical Langevin operator, leading to a higher convergence rate and a more concentrated invariant measure. We analyze the convergence rate of our algorithm and the improvement compared to existing results in the asymptotic situation. We also design various tests to verify our theoretical results, showing the advantages of accelerating convergence and breaking through barriers of suspicious local minimums, especially in high-dimensional non-convex settings. Our algorithms and analysis shed some light on combining gradient and genetic algorithms using Partial Differential Equations (PDEs) with provable guarantees.

Our results on the Bayesmark benchmark indicate that heteroscedasticity and non-stationarity pose significant challenges for black-box optimisers. Based on these findings, we propose a Heteroscedastic and Evolutionary Bayesian Optimisation solver (HEBO). HEBO performs non-linear input and output warping, admits exact marginal log-likelihood optimisation and is robust to the values of learned parameters. We demonstrate HEBO's empirical efficacy on the NeurIPS 2020 Black-Box Optimisation challenge, where HEBO placed first. Upon further analysis, we observe that HEBO significantly outperforms existing black-box optimisers on 108 machine learning hyperparameter tuning tasks comprising the Bayesmark benchmark. Our findings indicate that the majority of hyper-parameter tuning tasks exhibit heteroscedasticity and non-stationarity, multiobjective acquisition ensembles with Pareto front solutions improve queried configurations, and robust acquisition maximisers afford empirical advantages relative to their non-robust counterparts. We hope these findings may serve as guiding principles for practitioners of Bayesian optimisation.