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This paper introduces a modular framework for Mixed-variable and Combinatorial Bayesian Optimization (MCBO) to address the lack of systematic benchmarking and standardized evaluation in the field. Current MCBO papers often introduce non-diverse or non-standard benchmarks to evaluate their methods, impeding the proper assessment of different MCBO primitives and their combinations. Additionally, papers introducing a solution for a single MCBO primitive often omit benchmarking against baselines that utilize the same methods for the remaining primitives. This omission is primarily due to the significant implementation overhead involved, resulting in a lack of controlled assessments and an inability to showcase the merits of a contribution effectively. To overcome these challenges, our proposed framework enables an effortless combination of Bayesian Optimization components, and provides a diverse set of synthetic and real-world benchmarking tasks. Leveraging this flexibility, we implement 47 novel MCBO algorithms and benchmark them against seven existing MCBO solvers and five standard black-box optimization algorithms on ten tasks, conducting over 4000 experiments. Our findings reveal a superior combination of MCBO primitives outperforming existing approaches and illustrate the significance of model fit and the use of a trust region. We make our MCBO library available under the MIT license at \url{//github.com/huawei-noah/HEBO/tree/master/MCBO}.

Social metaverse is a shared digital space combining a series of interconnected virtual worlds for users to play, shop, work, and socialize. In parallel with the advances of artificial intelligence (AI) and growing awareness of data privacy concerns, federated learning (FL) is promoted as a paradigm shift towards privacy-preserving AI-empowered social metaverse. However, challenges including privacy-utility tradeoff, learning reliability, and AI model thefts hinder the deployment of FL in real metaverse applications. In this paper, we exploit the pervasive social ties among users/avatars to advance a social-aware hierarchical FL framework, i.e., SocialFL for a better privacy-utility tradeoff in the social metaverse. Then, an aggregator-free robust FL mechanism based on blockchain is devised with a new block structure and an improved consensus protocol featured with on/off-chain collaboration. Furthermore, based on smart contracts and digital watermarks, an automatic federated AI (FedAI) model ownership provenance mechanism is designed to prevent AI model thefts and collusive avatars in social metaverse. Experimental findings validate the feasibility and effectiveness of proposed framework. Finally, we envision promising future research directions in this emerging area.

Quality Diversity (QD) has emerged as a powerful alternative optimization paradigm that aims at generating large and diverse collections of solutions, notably with its flagship algorithm MAP-ELITES (ME) which evolves solutions through mutations and crossovers. While very effective for some unstructured problems, early ME implementations relied exclusively on random search to evolve the population of solutions, rendering them notoriously sample-inefficient for high-dimensional problems, such as when evolving neural networks. Follow-up works considered exploiting gradient information to guide the search in order to address these shortcomings through techniques borrowed from either Black-Box Optimization (BBO) or Reinforcement Learning (RL). While mixing RL techniques with ME unlocked state-of-the-art performance for robotics control problems that require a good amount of exploration, it also plagued these ME variants with limitations common among RL algorithms that ME was free of, such as hyperparameter sensitivity, high stochasticity as well as training instability, including when the population size increases as some components are shared across the population in recent approaches. Furthermore, existing approaches mixing ME with RL tend to be tied to a specific RL algorithm, which effectively prevents their use on problems where the corresponding RL algorithm fails. To address these shortcomings, we introduce a flexible framework that allows the use of any RL algorithm and alleviates the aforementioned limitations by evolving populations of agents (whose definition include hyperparameters and all learnable parameters) instead of just policies. We demonstrate the benefits brought about by our framework through extensive numerical experiments on a number of robotics control problems, some of which with deceptive rewards, taken from the QD-RL literature.

In this paper, we use the optimization formulation of nonlinear Kalman filtering and smoothing problems to develop second-order variants of iterated Kalman smoother (IKS) methods. We show that Newton's method corresponds to a recursion over affine smoothing problems on a modified state-space model augmented by a pseudo measurement. The first and second derivatives required in this approach can be efficiently computed with widely available automatic differentiation tools. Furthermore, we show how to incorporate line-search and trust-region strategies into the proposed second-order IKS algorithm in order to regularize updates between iterations. Finally, we provide numerical examples to demonstrate the method's efficiency in terms of runtime compared to its batch counterpart.

Deep Reinforcement Learning (RL) has emerged as a powerful paradigm for training neural policies to solve complex control tasks. However, these policies tend to be overfit to the exact specifications of the task and environment they were trained on, and thus do not perform well when conditions deviate slightly or when composed hierarchically to solve even more complex tasks. Recent work has shown that training a mixture of policies, as opposed to a single one, that are driven to explore different regions of the state-action space can address this shortcoming by generating a diverse set of behaviors, referred to as skills, that can be collectively used to great effect in adaptation tasks or for hierarchical planning. This is typically realized by including a diversity term - often derived from information theory - in the objective function optimized by RL. However these approaches often require careful hyperparameter tuning to be effective. In this work, we demonstrate that less widely-used neuroevolution methods, specifically Quality Diversity (QD), are a competitive alternative to information-theory-augmented RL for skill discovery. Through an extensive empirical evaluation comparing eight state-of-the-art algorithms (four flagship algorithms from each line of work) on the basis of (i) metrics directly evaluating the skills' diversity, (ii) the skills' performance on adaptation tasks, and (iii) the skills' performance when used as primitives for hierarchical planning; QD methods are found to provide equal, and sometimes improved, performance whilst being less sensitive to hyperparameters and more scalable. As no single method is found to provide near-optimal performance across all environments, there is a rich scope for further research which we support by proposing future directions and providing optimized open-source implementations.

Machine Learning as a Service (MLaaS) is an increasingly popular design where a company with abundant computing resources trains a deep neural network and offers query access for tasks like image classification. The challenge with this design is that MLaaS requires the client to reveal their potentially sensitive queries to the company hosting the model. Multi-party computation (MPC) protects the client's data by allowing encrypted inferences. However, current approaches suffer prohibitively large inference times. The inference time bottleneck in MPC is the evaluation of non-linear layers such as ReLU activation functions. Motivated by the success of previous work co-designing machine learning and MPC aspects, we develop an activation function co-design. We replace all ReLUs with a polynomial approximation and evaluate them with single-round MPC protocols, which give state-of-the-art inference times in wide-area networks. Furthermore, to address the accuracy issues previously encountered with polynomial activations, we propose a novel training algorithm that gives accuracy competitive with plaintext models. Our evaluation shows between $4$ and $90\times$ speedups in inference time on large models with up to $23$ million parameters while maintaining competitive inference accuracy.

Batch Bayesian optimisation and Bayesian quadrature have been shown to be sample-efficient methods of performing optimisation and quadrature where expensive-to-evaluate objective functions can be queried in parallel. However, current methods do not scale to large batch sizes -- a frequent desideratum in practice (e.g. drug discovery or simulation-based inference). We present a novel algorithm, SOBER, which permits scalable and diversified batch global optimisation and quadrature with arbitrary acquisition functions and kernels over discrete and mixed spaces. The key to our approach is to reformulate batch selection for global optimisation as a quadrature problem, which relaxes acquisition function maximisation (non-convex) to kernel recombination (convex). Bridging global optimisation and quadrature can efficiently solve both tasks by balancing the merits of exploitative Bayesian optimisation and explorative Bayesian quadrature. We show that SOBER outperforms 11 competitive baselines on 12 synthetic and diverse real-world tasks.

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.

Since deep neural networks were developed, they have made huge contributions to everyday lives. Machine learning provides more rational advice than humans are capable of in almost every aspect of daily life. However, despite this achievement, the design and training of neural networks are still challenging and unpredictable procedures. To lower the technical thresholds for common users, automated hyper-parameter optimization (HPO) has become a popular topic in both academic and industrial areas. This paper provides a review of the most essential topics on HPO. The first section introduces the key hyper-parameters related to model training and structure, and discusses their importance and methods to define the value range. Then, the research focuses on major optimization algorithms and their applicability, covering their efficiency and accuracy especially for deep learning networks. This study next reviews major services and toolkits for HPO, comparing their support for state-of-the-art searching algorithms, feasibility with major deep learning frameworks, and extensibility for new modules designed by users. The paper concludes with problems that exist when HPO is applied to deep learning, a comparison between optimization algorithms, and prominent approaches for model evaluation with limited computational resources.

Substantial progress has been made recently on developing provably accurate and efficient algorithms for low-rank matrix factorization via nonconvex optimization. While conventional wisdom often takes a dim view of nonconvex optimization algorithms due to their susceptibility to spurious local minima, simple iterative methods such as gradient descent have been remarkably successful in practice. The theoretical footings, however, had been largely lacking until recently. In this tutorial-style overview, we highlight the important role of statistical models in enabling efficient nonconvex optimization with performance guarantees. We review two contrasting approaches: (1) two-stage algorithms, which consist of a tailored initialization step followed by successive refinement; and (2) global landscape analysis and initialization-free algorithms. Several canonical matrix factorization problems are discussed, including but not limited to matrix sensing, phase retrieval, matrix completion, blind deconvolution, robust principal component analysis, phase synchronization, and joint alignment. Special care is taken to illustrate the key technical insights underlying their analyses. This article serves as a testament that the integrated consideration of optimization and statistics leads to fruitful research findings.