In many real-world scenarios, decision makers seek to efficiently optimize multiple competing objectives in a sample-efficient fashion. Multi-objective Bayesian optimization (BO) is a common approach, but many of the best-performing acquisition functions do not have known analytic gradients and suffer from high computational overhead. We leverage recent advances in programming models and hardware acceleration for multi-objective BO using Expected Hypervolume Improvement (EHVI)---an algorithm notorious for its high computational complexity. We derive a novel formulation of q-Expected Hypervolume Improvement (qEHVI), an acquisition function that extends EHVI to the parallel, constrained evaluation setting. qEHVI is an exact computation of the joint EHVI of q new candidate points (up to Monte-Carlo (MC) integration error). Whereas previous EHVI formulations rely on gradient-free acquisition optimization or approximated gradients, we compute exact gradients of the MC estimator via auto-differentiation, thereby enabling efficient and effective optimization using first-order and quasi-second-order methods. Our empirical evaluation demonstrates that qEHVI is computationally tractable in many practical scenarios and outperforms state-of-the-art multi-objective BO algorithms at a fraction of their wall time.
Student-$t$ processes have recently been proposed as an appealing alternative non-parameteric function prior. They feature enhanced flexibility and predictive variance. In this work the use of Student-$t$ processes are explored for multi-objective Bayesian optimization. In particular, an analytical expression for the hypervolume-based probability of improvement is developed for independent Student-$t$ process priors of the objectives. Its effectiveness is shown on a multi-objective optimization problem which is known to be difficult with traditional Gaussian processes.
Optimizing multiple competing black-box objectives is a challenging problem in many fields, including science, engineering, and machine learning. Multi-objective Bayesian optimization (MOBO) is a sample-efficient approach for identifying the optimal trade-offs between the objectives. However, many existing methods perform poorly when the observations are corrupted by noise. We propose a novel acquisition function, NEHVI, that overcomes this important practical limitation by applying a Bayesian treatment to the popular expected hypervolume improvement (EHVI) criterion and integrating over this …
TNO（荷兰国家应用科学研究院）；University of Exeter（埃克塞特大学）；Swansea University（斯旺西大学）；Delft University of Technology（代尔夫特理工大学）
Performing multi-objective Bayesian optimisation by scalarising the objectives avoids the computation of expensive multi-dimensional integral-based acquisition functions, instead of allowing one-dimensional standard acquisition functions\textemdash such as Expected Improvement\textemdash to be applied. Here, two infill criteria based on hypervolume improvement\textemdash one recently introduced and one novel\textemdash are compared with the multi-surrogate Expected Hypervolume Improvement. The reasons for the disparities in these methods' effectiveness in maximising the hypervolume of the acqu…
Single-objective black box optimization (also known as zeroth-order optimization) is the process of minimizing a scalar objective $f(x)$, given evaluations at adaptively chosen inputs $x$. In this paper, we consider multi-objective optimization, where $f(x)$ outputs a vector of possibly competing objectives and the goal is to converge to the Pareto frontier. Quantitatively, we wish to maximize the standard hypervolume indicator metric, which measures the dominated hypervolume of the entire set of chosen inputs. In this paper, we introduce a novel scalarization function, which we term the hyper…
We present a multi-objective Bayesian optimisation algorithm that allows the user to express preference-order constraints on the objectives of the type "objective A is more important than objective B". These preferences are defined based on the stability of the obtained solutions with respect to preferred objective functions. Rather than attempting to find a representative subset of the complete Pareto front, our algorithm selects those Pareto-optimal points that satisfy these constraints. We formulate a new acquisition function based on expected improvement in dominated hypervolume (EHI) to e…
In multi-objective Bayesian optimization and surrogate-based evolutionary algorithms, Expected HyperVolume Improvement (EHVI) is widely used as the acquisition function to guide the search approaching the Pareto front. This paper focuses on the exact calculation of EHVI given a nondominated set, for which the existing exact algorithms are complex and can be inefficient for problems with more than three objectives. Integrating with different decomposition algorithms, we propose a new method for calculating the integral in each decomposed high-dimensional box in constant time. We develop three n…
In the field of multi-objective optimization algorithms, multi-objective Bayesian Global Optimization (MOBGO) is an important branch, in addition to evolutionary multi-objective optimization algorithms (EMOAs). MOBGO utilizes Gaussian Process models learned from previous objective function evaluations to decide the next evaluation site by maximizing or minimizing an infill criterion. A common criterion in MOBGO is the Expected Hypervolume Improvement (EHVI), which shows a good performance on a wide range of problems, with respect to exploration and exploitation. However, so far it has been a c…
Learning the structure of Bayesian networks is a difficult combinatorial optimization problem. In this paper, we consider learning of tree-augmented naive Bayes (TAN) structures for Bayesian network classifiers with discrete input features. Instead of performing a combinatorial optimization over the space of possible graph structures, the proposed method learns a distribution over graph structures. After training, we select the most probable structure of this distribution. This allows for a joint training of the Bayesian network parameters along with its TAN structure using gradient-based opti…
Multi-Objective Bayesian Optimization via Adaptive \varepsilon-Constraints Decomposition
Department of Computer Science, Aalto University, Espoo, Finland（阿尔托大学计算机科学系，芬兰 Espoo）；ELLIS Institute Finland（芬兰 ELLIS 机构）；Department of Computer Science, University of Manchester, Manchester, United Kingdom（曼彻斯特大学计算机科学系，英国 Manchester）
Many real-world problems can be phrased as a multi-objective optimization problem, where the goal is to identify the best set of compromises between the competing objectives. Multi-objective Bayesian optimization (BO) is a sample efficient strategy that can be deployed to solve these vector-valued optimization problems where access is limited to a number of noisy objective function evaluations. In this paper, we propose a novel information-theoretic acquisition function for BO called Joint Entropy Search (JES), which considers the joint information gain for the optimal set of inputs and output…
Groupe PSA（标致雪铁龙集团）；École Nationale Supérieure des Mines de Saint-Étienne（圣艾蒂安国立高等矿业学校）；CNRS LIMOS（法国国家科学研究中心LIMOS实验室）；INRA Toulouse（法国国家农业科学研究院图卢兹分院）
Multi-objective optimization aims at finding trade-off solutions to conflicting objectives. These constitute the Pareto optimal set. In the context of expensive-to-evaluate functions, it is impossible and often non-informative to look for the entire set. As an end-user would typically prefer a certain part of the objective space, we modify the Bayesian multi-objective optimization algorithm which uses Gaussian Processes to maximize the Expected Hypervolume Improvement, to focus the search in the preferred region. The cumulated effects of the Gaussian Processes and the targeting strategy lead t…
ETH Zurich（苏黎世联邦理工学院）；MPI for Intelligent Systems（马克斯·普朗克智能系统研究所）
Bayesian structure learning allows inferring Bayesian network structure from data while reasoning about the epistemic uncertainty -- a key element towards enabling active causal discovery and designing interventions in real world systems. In this work, we propose a general, fully differentiable framework for Bayesian structure learning (DiBS) that operates in the continuous space of a latent probabilistic graph representation. Contrary to existing work, DiBS is agnostic to the form of the local conditional distributions and allows for joint posterior inference of both the graph structure and t…
Simulated Annealing-based Candidate Optimization for Batch Acquisition Functions
a Department of Materials Science；Engineering, Texas A\&M University, College Station, TX, USA 77843；b J. Mike Walker '66 Department of Mechanical Engineering, Texas A\&M University, College Station, TX, USA 77843；c Wm Michael Barnes '64 Department of Industrial；Systems Engineering, Texas A\&M University, College Station, TX, USA 77843
Centre for Artificial Intelligence（人工智能中心）；University College London（伦敦大学学院）；Inria（法国国家信息与自动化研究所）
We make three related contributions motivated by the challenge of training stochastic neural networks, particularly in a PAC-Bayesian setting: (1) we show how averaging over an ensemble of stochastic neural networks enables a new class of \emph{partially-aggregated} estimators; (2) we show that these lead to provably lower-variance gradient estimates for non-differentiable signed-output networks; (3) we reformulate a PAC-Bayesian bound for these networks to derive a directly optimisable, differentiable objective and a generalisation guarantee, without using a surrogate loss or loosening the bo…
Université de Paris（巴黎大学）；INSERM U1284（法国国家健康与医学研究院U1284）；Center for Research and Interdisciplinarity (CRI)（跨学科研究中心）
Model discovery aims at autonomously discovering differential equations underlying a dataset. Approaches based on Physics Informed Neural Networks (PINNs) have shown great promise, but a fully-differentiable model which explicitly learns the equation has remained elusive. In this paper we propose such an approach by integrating neural network-based surrogates with Sparse Bayesian Learning (SBL). This combination yields a robust model discovery algorithm, which we showcase on various datasets. We then identify a connection with multitask learning, and build on it to construct a Physics Informed…
University of South Carolina（南卡罗来纳大学）；University of Wyoming（怀俄明大学）
The design of machine learning systems often requires trading off different objectives, for example, prediction error and energy consumption for deep neural networks (DNNs). Typically, no single design performs well in all objectives; therefore, finding Pareto-optimal designs is of interest. The search for Pareto-optimal designs involves evaluating designs in an iterative process, and the measurements are used to evaluate an acquisition function that guides the search process. However, measuring different objectives incurs different costs. For example, the cost of measuring the prediction erro…
The use of non-differentiable priors in Bayesian statistics has become increasingly popular, in particular in Bayesian imaging analysis. Current state of the art methods are approximate in the sense that they replace the posterior with a smooth approximation via Moreau-Yosida envelopes, and apply gradient-based discretized diffusions to sample from the resulting distribution. We characterize the error of the Moreau-Yosida approximation and propose a novel implementation using underdamped Langevin dynamics. In misson-critical cases, however, replacing the posterior with an approximation may not…
Bayesian optimization (BO) is a powerful approach to sample-efficient optimization of black-box objective functions. However, the application of BO to areas such as recommendation systems often requires taking the interpretability and simplicity of the configurations into consideration, a setting that has not been previously studied in the BO literature. To make BO useful for this setting, we present several regularization-based approaches that allow us to discover sparse and more interpretable configurations. We propose a novel differentiable relaxation based on homotopy continuation that mak…
Multi-Objective Multi-Fidelity Bayesian Optimization with Causal Priors
Department of Computer Science；Engineering, University of South Carolina, SC, USA；Computer Science Department, Appalachian State University, NC, USA；Engineering, Texas A\&M University, TX, USA
Ludwig Maximilian University of Munich（慕尼黑大学）；Technical University of Dortmund（多特蒙德工业大学）；Princeton University（普林斯顿大学）
A novel machine learning optimization process coined Restrictive Federated Model Selection (RFMS) is proposed under the scenario, for example, when data from healthcare units can not leave the site it is situated on and it is forbidden to carry out training algorithms on remote data sites due to either technical or privacy and trust concerns. To carry out a clinical research under this scenario, an analyst could train a machine learning model only on local data site, but it is still possible to execute a statistical query at a certain cost in the form of sending a machine learning model to som…
OASI: Objective-Aware Surrogate Initialization for Multi-Objective Bayesian Optimization in TinyML Keyword Spotting
Department of Electronics and Communication Engineering, National Institute of Technology Durgapur（电子与通信工程系，德里帕尔国家理工学院）；System Research and Applications Department, STMicroelectronics（系统研究与应用部，STMicroelectronics）
Université Laval（拉瓦尔大学）；Inria（法国国家信息与自动化研究所）；University College London（伦敦大学学院）
We present a comprehensive study of multilayer neural networks with binary activation, relying on the PAC-Bayesian theory. Our contributions are twofold: (i) we develop an end-to-end framework to train a binary activated deep neural network, (ii) we provide nonvacuous PAC-Bayesian generalization bounds for binary activated deep neural networks. Our results are obtained by minimizing the expected loss of an architecture-dependent aggregation of binary activated deep neural networks. Our analysis inherently overcomes the fact that binary activation function is non-differentiable. The performance…
Graz University of Technology（格拉茨技术大学）；Ruprecht Karls University（鲁普莱希特-卡尔斯大学）
We present two methods to reduce the complexity of Bayesian network (BN) classifiers. First, we introduce quantization-aware training using the straight-through gradient estimator to quantize the parameters of BNs to few bits. Second, we extend a recently proposed differentiable tree-augmented naive Bayes (TAN) structure learning approach by also considering the model size. Both methods are motivated by recent developments in the deep learning community, and they provide effective means to trade off between model size and prediction accuracy, which is demonstrated in extensive experiments. Fur…
University of Toronto（多伦多大学）；Vector Institute（向量研究所）；Uber Advanced Technologies Group（优步先进技术集团）
The generalization properties of Gaussian processes depend heavily on the choice of kernel, and this choice remains a dark art. We present the Neural Kernel Network (NKN), a flexible family of kernels represented by a neural network. The NKN architecture is based on the composition rules for kernels, so that each unit of the network corresponds to a valid kernel. It can compactly approximate compositional kernel structures such as those used by the Automatic Statistician (Lloyd et al., 2014), but because the architecture is differentiable, it is end-to-end trainable with gradient-based optimiz…
Google Research（谷歌研究院）；DeepMind（深度思维）；University of Alberta（阿尔伯塔大学）
Exploration policies in Bayesian bandits maximize the average reward over problem instances drawn from some distribution $\mathcal{P}$. In this work, we learn such policies for an unknown distribution $\mathcal{P}$ using samples from $\mathcal{P}$. Our approach is a form of meta-learning and exploits properties of $\mathcal{P}$ without making strong assumptions about its form. To do this, we parameterize our policies in a differentiable way and optimize them by policy gradients, an approach that is general and easy to implement. We derive effective gradient estimators and introduce novel varia…
Prescient Design, Genentech（基因泰克Prescient Design）；New York University（纽约大学）
Bayesian optimization offers a sample-efficient framework for navigating the exploration-exploitation trade-off in the vast design space of biological sequences. Whereas it is possible to optimize the various properties of interest jointly using a multi-objective acquisition function, such as the expected hypervolume improvement (EHVI), this approach does not account for objectives with a hierarchical dependency structure. We consider a common use case where some regions of the Pareto frontier are prioritized over others according to a specified $\textit{partial ordering}$ in the objectives. F…
Virginia Tech（弗吉尼亚理工大学）；Georgetown University（乔治城大学）
Bayesian optimization involves "inner optimization" over a new-data acquisition criterion which is non-convex/highly multi-modal, may be non-differentiable, or may otherwise thwart local numerical optimizers. In such cases it is common to replace continuous search with a discrete one over random candidates. Here we propose using candidates based on a Delaunay triangulation of the existing input design. We detail the construction of these "tricands" and demonstrate empirically how they outperform both numerically optimized acquisitions and random candidate-based alternatives, and are well-suite…
Development systems for deep learning (DL), such as Theano, Torch, TensorFlow, or MXNet, are easy-to-use tools for creating complex neural network models. Since gradient computations are automatically baked in, and execution is mapped to high performance hardware, these models can be trained end-to-end on large amounts of data. However, it is currently not easy to implement many basic machine learning primitives in these systems (such as Gaussian processes, least squares estimation, principal components analysis, Kalman smoothing), mainly because they lack efficient support of linear algebra p…
Microsoft Research（微软研究院）；Princeton University（普林斯顿大学）
We introduce a flexible, scalable Bayesian inference framework for nonlinear dynamical systems characterised by distinct and hierarchical variability at the individual, group, and population levels. Our model class is a generalisation of nonlinear mixed-effects (NLME) dynamical systems, the statistical workhorse for many experimental sciences. We cast parameter inference as stochastic optimisation of an end-to-end differentiable, block-conditional variational autoencoder. We specify the dynamics of the data-generating process as an ordinary differential equation (ODE) such that both the ODE an…
University of Maryland, College Park（马里兰大学帕克分校）；Amazon Web Services（亚马逊云科技）；Amazon.com, Inc.（亚马逊公司）
Bayesian learning of model parameters in neural networks is important in scenarios where estimates with well-calibrated uncertainty are important. In this paper, we propose Bayesian quantized networks (BQNs), quantized neural networks (QNNs) for which we learn a posterior distribution over their discrete parameters. We provide a set of efficient algorithms for learning and prediction in BQNs without the need to sample from their parameters or activations, which not only allows for differentiable learning in QNNs, but also reduces the variance in gradients. We evaluate BQNs on MNIST, Fashion-MN…
Stanford University（斯坦福大学）；Massachusetts Institute of Technology（麻省理工学院）
Differentiable simulation is a promising toolkit for fast gradient-based policy optimization and system identification. However, existing approaches to differentiable simulation have largely tackled scenarios where obtaining smooth gradients has been relatively easy, such as systems with mostly smooth dynamics. In this work, we study the challenges that differentiable simulation presents when it is not feasible to expect that a single descent reaches a global optimum, which is often a problem in contact-rich scenarios. We analyze the optimization landscapes of diverse scenarios that contain bo…
This paper presents a machine learning framework for Bayesian systems identification from noisy, sparse and irregular observations of nonlinear dynamical systems. The proposed method takes advantage of recent developments in differentiable programming to propagate gradient information through ordinary differential equation solvers and perform Bayesian inference with respect to unknown model parameters using Hamiltonian Monte Carlo. This allows us to efficiently infer posterior distributions over plausible models with quantified uncertainty, while the use of sparsity-promoting priors enables th…
Simulation-Based Inference (SBI) is a promising Bayesian inference framework that alleviates the need for analytic likelihoods to estimate posterior distributions. Recent advances using neural density estimators in SBI algorithms have demonstrated the ability to achieve high-fidelity posteriors, at the expense of a large number of simulations ; which makes their application potentially very time-consuming when using complex physical simulations. In this work we focus on boosting the sample-efficiency of posterior density estimation using the gradients of the simulator. We present a new method …
Vine Copulas as Differentiable Computational Graphs
National University of Singapore（新加坡国立大学）；University of Applied Sciences Western Switzerland (HES-SO)（瑞士西部应用科学与艺术大学）；LMU Munich（慕尼黑大学）；Munich Center for Machine Learning（慕尼黑机器学习中心）
Effective techniques for eliciting user preferences have taken on added importance as recommender systems (RSs) become increasingly interactive and conversational. A common and conceptually appealing Bayesian criterion for selecting queries is expected value of information (EVOI). Unfortunately, it is computationally prohibitive to construct queries with maximum EVOI in RSs with large item spaces. We tackle this issue by introducing a continuous formulation of EVOI as a differentiable network that can be optimized using gradient methods available in modern machine learning (ML) computational f…
ETH Zurich（苏黎世联邦理工学院）；Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；Imperial College London（帝国理工学院）；University of Cambridge（剑桥大学）
Data augmentation is commonly applied to improve performance of deep learning by enforcing the knowledge that certain transformations on the input preserve the output. Currently, the data augmentation parameters are chosen by human effort and costly cross-validation, which makes it cumbersome to apply to new datasets. We develop a convenient gradient-based method for selecting the data augmentation without validation data during training of a deep neural network. Our approach relies on phrasing data augmentation as an invariance in the prior distribution on the functions of a neural network, w…
