A challenging problem in both engineering and computer science is that of minimising a function for which we have no mathematical formulation available, that is expensive to evaluate, and that contains continuous and integer variables, for example in automatic algorithm configuration. Surrogate-based algorithms are very suitable for this type of problem, but most existing techniques are designed with only continuous or only discrete variables in mind. Mixed-Variable ReLU-based Surrogate Modelling (MVRSM) is a surrogate-based algorithm that uses a linear combination of rectified linear units, defined in such a way that (local) optima satisfy the integer constraints. This method outperforms the state of the art on several synthetic benchmarks with up to 238 continuous and integer variables, and achieves competitive performance on two real-life benchmarks: XGBoost hyperparameter tuning and Electrostatic Precipitator optimisation.
Bayesian optimisation (BO) has been widely used to solve problems with expensive function evaluations. In multi-objective optimisation problems, BO aims to find a set of approximated Pareto optimal solutions. There are typically two ways to build surrogates in multi-objective BO: One surrogate by aggregating objective functions (by using a scalarising function, also called mono-surrogate approach) and multiple surrogates (for each objective function, also called multi-surrogate approach). In both approaches, an acquisition function (AF) is used to guide the search process. Mono-surrogate has t…
Many real-world multi-objective optimisation problems rely on computationally expensive function evaluations. Multi-objective Bayesian optimisation (BO) can be used to alleviate the computation time to find an approximated set of Pareto optimal solutions. In many real-world problems, a decision-maker has some preferences on the objective functions. One approach to incorporate the preferences in multi-objective BO is to use a scalarising function and build a single surrogate model (mono-surrogate approach) on it. This approach has two major limitations. Firstly, the fitness landscape of the sca…
Chemical plant design and optimisation have proven challenging due to the complexity of these real-world systems. The resulting complexity translates into high computational costs for these systems' mathematical formulations and simulation models. Research has illustrated the benefits of using machine learning surrogate models as substitutes for computationally expensive models during optimisation. This paper extends recent research into optimising chemical plant design and operation. The study further explores Surrogate Assisted Genetic Algorithms (SA-GA) in more complex variants of the origi…
EXPObench: Benchmarking Surrogate-based Optimisation Algorithms on Expensive Black-box Functions
School of Industrial Engineering, Eindhoven University of Technology（埃因霍温理工大学工业工程学院）；Faculty of Electrical Engineering, Mathematics and Computer Science, Delft University of Technology（代尔夫特理工大学电气工程、数学与计算机科学学院）
Institute of High Performance Computing, Agency for Science Technology and Research（新加坡科技研究局高性能计算研究所）；School of Computing and Information Systems, Singapore Management University（新加坡管理大学计算与信息系统学院）
An increasingly popular method for solving a constrained combinatorial optimisation problem is to first convert it into a quadratic unconstrained binary optimisation (QUBO) problem, and solve it using a standard QUBO solver. However, this relaxation introduces hyper-parameters that balance the objective and penalty terms for the constraints, and their chosen values significantly impact performance. Hence, tuning these parameters is an important problem. Existing generic hyper-parameter tuning methods require multiple expensive calls to a QUBO solver, making them impractical for performance cri…
Batch Bayesian optimisation (BO) is a successful technique for the optimisation of expensive black-box functions. Asynchronous BO can reduce wallclock time by starting a new evaluation as soon as another finishes, thus maximising resource utilisation. To maximise resource allocation, we develop a novel asynchronous BO method, AEGiS (Asynchronous $ε$-Greedy Global Search) that combines greedy search, exploiting the surrogate's mean prediction, with Thompson sampling and random selection from the approximate Pareto set describing the trade-off between exploitation (surrogate mean prediction) and…
University of Technology Sydney（悉尼科技大学）；USU Software AG（USU软件股份公司）
The evaluation of machine learning (ML) pipelines is essential during automatic ML pipeline composition and optimisation. The previous methods such as Bayesian-based and genetic-based optimisation, which are implemented in Auto-Weka, Auto-sklearn and TPOT, evaluate pipelines by executing them. Therefore, the pipeline composition and optimisation of these methods requires a tremendous amount of time that prevents them from exploring complex pipelines to find better predictive models. To further explore this research challenge, we have conducted experiments showing that many of the generated pip…
A surrogate model for topology optimisation of elastic structures via parametric autoencoders
Laboratori de Càlcul Numèric (LaCàN), ETS de Ingeniería de Caminos, Canales y Puertos, Universitat Politècnica de Catalunya - BarcelonaTech (UPC), Barcelona, Spain（数值计算实验室（LaCàN）、土木、水利与港口工程系、巴塞罗那技术大学（UPC））；Centre Internacional de Mètodes Numèrics en Enginyeria (CIMNE), Barcelona, Spain（国际数值方法工程中心（CIMNE））
Dyson school of Design Engineering, Imperial College London（帝国理工学院戴森设计工程学院）
As the complexity of modern manufacturing technologies increases, traditional trial-and-error design, which requires iterative and expensive simulations, becomes unreliable and time-consuming. This difficulty is especially significant for the design of hot-stamped safety-critical components, such as ultra-high-strength-steel (UHSS) B-pillars. To reduce design costs and ensure manufacturability, scalar-based Artificial-Intelligence-empowered surrogate modelling (SAISM) has been investigated and implemented, which can allow real-time manufacturability-constrained structural design optimisation. …
Deep convolutional neural networks have demonstrated promising performance on image classification tasks, but the manual design process becomes more and more complex due to the fast depth growth and the increasingly complex topologies of convolutional neural networks. As a result, neural architecture search has emerged to automatically design convolutional neural networks that outperform handcrafted counterparts. However, the computational cost is immense, e.g. 22,400 GPU-days and 2,000 GPU-days for two outstanding neural architecture search works named NAS and NASNet, respectively, which moti…
Direct Interval Propagation Methods using Neural-Network Surrogates for Uncertainty Quantification in Physical Systems Surrogate Model
LMSD, Department of Mechanical Engineering, KU Leuven（KU莱顿机械工程系LMSD）；RAM, Department of Mechanical Engineering, KU Leuven（KU莱顿机械工程系RAM）；DistriNet, Department of Computer Science, KU Leuven（KU莱顿计算机科学系DistriNet）；Visual Artificial Intelligence Laboratory, Oxford Brookes University（奥克斯福德布鲁克斯大学视觉人工智能实验室）
Real-world optimisation problems typically have objective functions which cannot be expressed analytically. These optimisation problems are evaluated through expensive physical experiments or simulations. Cheap approximations of the objective function can reduce the computational requirements for solving these expensive optimisation problems. These cheap approximations may be machine learning or statistical models and are known as surrogate models. This paper introduces a simulation of a well-known batch processing problem in the literature. Evolutionary algorithms such as Genetic Algorithm (G…
Return of the Latent Space COWBOYS: Re-thinking the use of VAEs for Bayesian Optimisation of Structured Spaces
School of Mathematical Sciences, Lancaster University, UK（数学科学学院，兰卡斯特大学）；Department of Applied Maths and Theoretical Physics, University of Cambridge, UK（应用数学与理论物理系，剑桥大学）
Imperial College London（伦敦帝国理工学院）；University of Manchester（曼彻斯特大学）；University of Edinburgh（爱丁堡大学）；Alan Turing Institute（艾伦·图灵研究所）
Bayesian Optimisation (BO) methods seek to find global optima of objective functions which are only available as a black-box or are expensive to evaluate. Such methods construct a surrogate model for the objective function, quantifying the uncertainty in that surrogate through Bayesian inference. Objective evaluations are sequentially determined by maximising an acquisition function at each step. However, this ancilliary optimisation problem can be highly non-trivial to solve, due to the non-convexity of the acquisition function, particularly in the case of batch Bayesian optimisation, where m…
Current neural architecture search (NAS) strategies focus only on finding a single, good, architecture. They offer little insight into why a specific network is performing well, or how we should modify the architecture if we want further improvements. We propose a Bayesian optimisation (BO) approach for NAS that combines the Weisfeiler-Lehman graph kernel with a Gaussian process surrogate. Our method optimises the architecture in a highly data-efficient manner: it is capable of capturing the topological structures of the architectures and is scalable to large graphs, thus making the high-dimen…
Automated machine learning pipeline (ML) composition and optimisation aim at automating the process of finding the most promising ML pipelines within allocated resources (i.e., time, CPU and memory). Existing methods, such as Bayesian-based and genetic-based optimisation, which are implemented in Auto-Weka, Auto-sklearn and TPOT, evaluate pipelines by executing them. Therefore, the pipeline composition and optimisation of these methods frequently require a tremendous amount of time that prevents them from exploring complex pipelines to find better predictive models. To further explore this res…
Huawei R&D London（华为伦敦研发中心）；University College London（伦敦大学学院）
Faced with problems of increasing complexity, recent research in Bayesian Optimisation (BO) has focused on adapting deep probabilistic models as flexible alternatives to Gaussian Processes (GPs). In a similar vein, this paper investigates the feasibility of employing state-of-the-art probabilistic transformers in BO. Upon further investigation, we observe two drawbacks stemming from their training procedure and loss definition, hindering their direct deployment as proxies in black-box optimisation. First, we notice that these models are trained on uniformly distributed inputs, which impairs pr…
A body of work has been done to automate machine learning algorithm to highlight the importance of model choice. Automating the process of choosing the best forecasting model and its corresponding parameters can result to improve a wide range of real-world applications. Bayesian optimisation (BO) uses a blackbox optimisation methods to propose solutions according to an exploration-exploitation trade-off criterion through acquisition functions. BO framework imposes two key ingredients: a probabilistic surrogate model that consist of prior belief of the unknown objective function(data-dependant)…
University of Exeter（埃克塞特大学）；Swansea University（斯旺西大学）
Optimisation problems often have multiple conflicting objectives that can be computationally and/or financially expensive. Mono-surrogate Bayesian optimisation (BO) is a popular model-based approach for optimising such black-box functions. It combines objective values via scalarisation and builds a Gaussian process (GP) surrogate of the scalarised values. The location which maximises a cheap-to-query acquisition function is chosen as the next location to expensively evaluate. While BO is an effective strategy, the use of GPs is limiting. Their performance decreases as the problem input dimensi…
University of Exeter（埃克塞特大学）；Swansea University（斯旺西大学）
Bayesian optimisation is a popular, surrogate model-based approach for optimising expensive black-box functions. Given a surrogate model, the next location to expensively evaluate is chosen via maximisation of a cheap-to-query acquisition function. We present an $ε$-greedy procedure for Bayesian optimisation in batch settings in which the black-box function can be evaluated multiple times in parallel. Our $ε$-shotgun algorithm leverages the model's prediction, uncertainty, and the approximated rate of change of the landscape to determine the spread of batch solutions to be distributed around a…
Quality Diversity (QD) algorithms such as MAP-Elites are a class of optimisation techniques that attempt to find a set of high-performing points from an objective function while enforcing behavioural diversity of the points over one or more interpretable, user chosen, feature functions. In this paper we propose the Bayesian Optimisation of Elites (BOP-Elites) algorithm that uses techniques from Bayesian Optimisation to explicitly model both quality and diversity with Gaussian Processes. By considering user defined regions of the feature space as 'niches' our task is to find the optimal solutio…
We introduce a unified probabilistic framework for solving sequential decision making problems ranging from Bayesian optimisation to contextual bandits and reinforcement learning. This is accomplished by a probabilistic model-based approach that explains observed data while capturing predictive uncertainty during the decision making process. Crucially, this probabilistic model is chosen to be a Meta-Learning system that allows learning from a distribution of related problems, allowing data efficient adaptation to a target task. As a suitable instantiation of this framework, we explore the use …
Reinforcement Learning with a Bilevel World-Model Architecture for Scan-Order Optimisation in Laser Directed Energy Deposition
College of Engineering, Design and Physical Sciences, Brunel University London（布鲁内尔大学伦敦工程、设计与物理科学学院）；Pattern Recognition Laboratory, Institute of Automation, Chinese Academy of Sciences（中国科学院自动化研究所模式识别实验室）；ISIS Neutron and Muon Source, Science and Technology Facilities Council, Rutherford Appleton Laboratory（Rutherford Appleton实验室，科学与技术设施委员会ISIS中子与μ子源）
University of Trento（特伦托大学）；TU Eindhoven（埃因霍温理工大学）；University of Bologna（博洛尼亚大学）；TU Delft（代尔夫特理工大学）；KU Leuven（鲁汶大学）
It is increasingly common to solve combinatorial optimisation problems that are partially-specified. We survey the case where the objective function or the relations between variables are not known or are only partially specified. The challenge is to learn them from available data, while taking into account a set of hard constraints that a solution must satisfy, and that solving the optimisation problem (esp. during learning) is computationally very demanding. This paper overviews four seemingly unrelated approaches, that can each be viewed as learning the objective function of a hard combinat…
Bayesian optimisation is a popular approach for optimising expensive black-box functions. The next location to be evaluated is selected via maximising an acquisition function that balances exploitation and exploration. Gaussian processes, the surrogate models of choice in Bayesian optimisation, are often used with a constant prior mean function equal to the arithmetic mean of the observed function values. We show that the rate of convergence can depend sensitively on the choice of mean function. We empirically investigate 8 mean functions (constant functions equal to the arithmetic mean, minim…
Helsinki Institute for Information Technology HIIT（赫尔辛基信息技术研究所）；Aalto University（阿尔托大学）；University of Edinburgh（爱丁堡大学）
We consider Bayesian inference when only a limited number of noisy log-likelihood evaluations can be obtained. This occurs for example when complex simulator-based statistical models are fitted to data, and synthetic likelihood (SL) method is used to form the noisy log-likelihood estimates using computationally costly forward simulations. We frame the inference task as a sequential Bayesian experimental design problem, where the log-likelihood function is modelled with a hierarchical Gaussian process (GP) surrogate model, which is used to efficiently select additional log-likelihood evaluation…
High-dimensional multidisciplinary design optimization for aircraft eco-design / Optimisation multi-disciplinaire en grande dimension pour l'éco-conception avion en avant-projet
In design, fabrication, and control problems, we are often faced with the task of synthesis, in which we must generate an object or configuration that satisfies a set of constraints while maximizing one or more objective functions. The synthesis problem is typically characterized by a physical process in which many different realizations may achieve the goal. This many-to-one map presents challenges to the supervised learning of feed-forward synthesis, as the set of viable designs may have a complex structure. In addition, the non-differentiable nature of many physical simulations prevents eff…
Peking University（北京大学）；Zhejiang University（浙江大学）；Tsinghua University（清华大学）；Netease Games AI Lab（网易游戏人工智能实验室）
Safe reinforcement learning (RL) is still very challenging since it requires the agent to consider both return maximization and safe exploration. In this paper, we propose CUP, a Conservative Update Policy algorithm with a theoretical safety guarantee. We derive the CUP based on the new proposed performance bounds and surrogate functions. Although using bounds as surrogate functions to design safe RL algorithms have appeared in some existing works, we develop them at least three aspects: (i) We provide a rigorous theoretical analysis to extend the surrogate functions to generalized advantage e…
