We present a new multi-objective optimization approach for synthesizing interpretations that "explain" the behavior of black-box machine learning models. Constructing human-understandable interpretations for black-box models often requires balancing conflicting objectives. A simple interpretation may be easier to understand for humans while being less precise in its predictions vis-a-vis a complex interpretation. Existing methods for synthesizing interpretations use a single objective function and are often optimized for a single class of interpretations. In contrast, we provide a more general and multi-objective synthesis framework that allows users to choose (1) the class of syntactic templates from which an interpretation should be synthesized, and (2) quantitative measures on both the correctness and explainability of an interpretation. For a given black-box, our approach yields a set of Pareto-optimal interpretations with respect to the correctness and explainability measures. We show that the underlying multi-objective optimization problem can be solved via a reduction to quantitative constraint solving, such as weighted maximum satisfiability. To demonstrate the benefits of our approach, we have applied it to synthesize interpretations for black-box neural-network classifiers. Our experiments show that there often exists a rich and varied set of choices for interpretations that are missed by existing approaches.
Locally Pareto-Optimal Interpretations for Black-Box Machine Learning Models
University of California at Berkeley（加州大学伯克利分校）；Indian Institute of Technology Bombay（印度班加罗尔理工学院）；Chalmers University of Technology and University of Gothenburg（查尔姆斯理工大学和哥德堡大学）
Bayesian optimization (BO) is a popular method to optimize expensive black-box functions. It efficiently tunes machine learning algorithms under the implicit assumption that hyperparameter evaluations cost approximately the same. In reality, the cost of evaluating different hyperparameters, be it in terms of time, dollars or energy, can span several orders of magnitude of difference. While a number of heuristics have been proposed to make BO cost-aware, none of these have been proven to work robustly. In this work, we reformulate cost-aware BO in terms of Pareto efficiency and introduce the co…
DeepPySR -- A Symbolic Regression Framework with Dynamic Pruning, Pareto Selection, and Hierarchical Composition for Real-World Scientific Discovery
International Centre for Radio Astronomy Research (ICRAR), University of Western Australia（国际射电天文学研究中心（ICRAR），西澳大利亚大学）；The Raine Study, University of Western Australia（雷恩研究中心，西澳大利亚大学）；Menzies Institute for Medical Research, University of Tasmania（孟席斯医学研究所，塔斯马尼亚大学）；Nutrition & Health Innovation Research Institute, School of Medical and Health Sciences, Edith Cowan University（营养与健康创新研究所，伊迪斯科文大学医学与健康科学学院）
DISCRET: Synthesizing Faithful Explanations For Treatment Effect Estimation
School of Computer Science, Peking University（北京大学计算机学院）；University of Pennsylvania（宾夕法尼亚大学）；Harvard University（哈佛大学）；Perelman School of Medicine, University of Pennsylvania（宾夕法尼亚大学佩雷尔曼医学院）
The main objective of this paper is to outline a theoretical framework to analyse how humans' decision-making strategies under uncertainty manage the trade-off between information gathering (exploration) and reward seeking (exploitation). A key observation, motivating this line of research, is the awareness that human learners are amazingly fast and effective at adapting to unfamiliar environments and incorporating upcoming knowledge: this is an intriguing behaviour for cognitive sciences as well as an important challenge for Machine Learning. The target problem considered is active learning i…
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…
Fraunhofer Center for Machine Learning（弗劳恩霍夫机器学习中心）；Fraunhofer-Institut für Techno- und Wirtschaftsmathematik ITWM（弗劳恩霍夫技术与经济数学研究所ITWM）
We present a novel adaptive optimization algorithm for black-box multi-objective optimization problems with binary constraints on the foundation of Bayes optimization. Our method is based on probabilistic regression and classification models, which act as a surrogate for the optimization goals and allow us to suggest multiple design points at once in each iteration. The proposed acquisition function is intuitively understandable and can be tuned to the demands of the problems at hand. We also present a novel ellipsoid truncation method to speed up the expected hypervolume calculation in a stra…
The main objective of this paper is to outline a theoretical framework to characterise humans' decision-making strategies under uncertainty, in particular active learning in a black-box optimization task and trading-off between information gathering (exploration) and reward seeking (exploitation). Humans' decisions making according to these two objectives can be modelled in terms of Pareto rationality. If a decision set contains a Pareto efficient strategy, a rational decision maker should always select the dominant strategy over its dominated alternatives. A distance from the Pareto frontier …
Order-Preserving (OP) GFlowNets have demonstrated remarkable success in tackling complex multi-objective (MOO) black-box optimization problems using stochastic optimization techniques. Specifically, they can be trained online to efficiently sample diverse candidates near the Pareto front. A key advantage of OP GFlowNets is their ability to impose a local order on training samples based on Pareto dominance, eliminating the need for scalarization - a common requirement in other approaches like Preference-Conditional GFlowNets. However, we identify an important limitation of OP GFlowNets: imposin…
We investigate how an adversary can optimally use its query budget for targeted evasion attacks against deep neural networks in a black-box setting. We formalize the problem setting and systematically evaluate what benefits the adversary can gain by using substitute models. We show that there is an exploration-exploitation tradeoff in that query efficiency comes at the cost of effectiveness. We present two new attack strategies for using substitute models and show that they are as effective as previous query-only techniques but require significantly fewer queries, by up to three orders of magn…
Deep neural networks are vulnerable to adversarial examples, even in the black-box setting, where the attacker is restricted solely to query access. Existing black-box approaches to generating adversarial examples typically require a significant number of queries, either for training a substitute network or performing gradient estimation. We introduce GenAttack, a gradient-free optimization technique that uses genetic algorithms for synthesizing adversarial examples in the black-box setting. Our experiments on different datasets (MNIST, CIFAR-10, and ImageNet) show that GenAttack can successfu…
Many real-world applications involve black-box optimization of multiple objectives using continuous function approximations that trade-off accuracy and resource cost of evaluation. For example, in rocket launching research, we need to find designs that trade-off return-time and angular distance using continuous-fidelity simulators (e.g., varying tolerance parameter to trade-off simulation time and accuracy) for design evaluations. The goal is to approximate the optimal Pareto set by minimizing the cost for evaluations. In this paper, we propose a novel approach referred to as information-Theor…
KAIST（韩国科学技术院）；The University of Tokyo（东京大学）；Stanford University（斯坦福大学）
Synthesizing optimal controllers for dynamical systems often involves solving optimization problems with hard real-time constraints. These constraints determine the class of numerical methods that can be applied: computationally expensive but accurate numerical routines are replaced by fast and inaccurate methods, trading inference time for solution accuracy. This paper provides techniques to improve the quality of optimized control policies given a fixed computational budget. We achieve the above via a hypersolvers approach, which hybridizes a differential equation solver and a neural network…
We present MESMOC+, an improved version of Max-value Entropy search for Multi-Objective Bayesian optimization with Constraints (MESMOC). MESMOC+ can be used to solve constrained multi-objective problems when the objectives and the constraints are expensive to evaluate. MESMOC+ works by minimizing the entropy of the solution of the optimization problem in function space, i.e., the Pareto frontier, to guide the search for the optimum. The cost of MESMOC+ is linear in the number of objectives and constraints. Furthermore, it is often significantly smaller than the cost of alternative methods base…
We consider the problem of black-box multi-objective optimization (MOO) using expensive function evaluations (also referred to as experiments), where the goal is to approximate the true Pareto set of solutions by minimizing the total resource cost of experiments. For example, in hardware design optimization, we need to find the designs that trade-off performance, energy, and area overhead using expensive computational simulations. The key challenge is to select the sequence of experiments to uncover high-quality solutions using minimal resources. In this paper, we propose a general framework f…
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）
Department of Computer Science, Aalto University, Finland（芬兰阿尔托大学计算机科学系）；ELLIS Institute Finland（芬兰ELLIS研究所）；Department of Computer Science, University of Manchester, UK（英国曼彻斯特大学计算机科学系）
Huawei Noah’s Ark Lab（华为诺亚方舟实验室）；Technische Universität Darmstadt（达姆施塔特工业大学）；University of Cambridge（剑桥大学）；University College London（伦敦大学学院）
In this work we rigorously analyse assumptions inherent to black-box optimisation hyper-parameter tuning tasks. 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 Optimisati…
This paper addresses the problem of constrained multi-objective optimization over black-box objective functions with practitioner-specified preferences over the objectives when a large fraction of the input space is infeasible (i.e., violates constraints). This problem arises in many engineering design problems including analog circuits and electric power system design. Our overall goal is to approximate the optimal Pareto set over the small fraction of feasible input designs. The key challenges include the huge size of the design space, multiple objectives and large number of constraints, and…
Oregon State University（俄勒冈州立大学）；Oak Ridge National Laboratory（橡树岭国家实验室）
We propose a nested weighted Tchebycheff Multi-objective Bayesian optimization framework where we build a regression model selection procedure from an ensemble of models, towards better estimation of the uncertain parameters of the weighted-Tchebycheff expensive black-box multi-objective function. In existing work, a weighted Tchebycheff MOBO approach has been demonstrated which attempts to estimate the unknown utopia in formulating acquisition function, through calibration using a priori selected regression model. However, the existing MOBO model lacks flexibility in selecting the appropriate…
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 …
National University of Singapore（新加坡国立大学）；Massachusetts Institute of Technology（麻省理工学院）
Information-based Bayesian optimization (BO) algorithms have achieved state-of-the-art performance in optimizing a black-box objective function. However, they usually require several approximations or simplifying assumptions (without clearly understanding their effects on the BO performance) and/or their generalization to batch BO is computationally unwieldy, especially with an increasing batch size. To alleviate these issues, this paper presents a novel trusted-maximizers entropy search (TES) acquisition function: It measures how much an input query contributes to the information gain on the …
A Closer Look at Agentic BBO: Benchmarking LLM Agents for Black-Box Optimization
State Key Laboratory of Novel Software Technology, Nanjing University（南京大学现代软件工程国家重点实验室）；School of Artificial Intelligence, Nanjing University（南京大学人工智能学院）
Optimizing multiple, non-preferential objectives for mixed-variable, expensive black-box problems is important in many areas of engineering and science. The expensive, noisy, black-box nature of these problems makes them ideal candidates for Bayesian optimization (BO). Mixed-variable and multi-objective problems, however, are a challenge due to BO's underlying smooth Gaussian process surrogate model. Current multi-objective BO algorithms cannot deal with mixed-variable problems. We present MixMOBO, the first mixed-variable, multi-objective Bayesian optimization framework for such problems. Usi…
Ludwig-Maximilian-Universität München（慕尼黑大学）；Max Planck Institut für Quantenoptik（马克斯·普朗克量子光学研究所）
Beam parameter optimization in accelerators involves multiple, sometimes competing objectives. Condensing these individual objectives into a single figure of merit unavoidably results in a bias towards particular outcomes, in absence of prior knowledge often in a non-desired way. Finding an optimal objective definition then requires operators to iterate over many possible objective weights and definitions, a process that can take many times longer than the optimization itself. A more versatile approach is multi-objective optimization, which establishes the trade-off curve or Pareto front betwe…
Real-world problems often involve the optimization of several objectives under multiple constraints. An example is the hyper-parameter tuning problem of machine learning algorithms. In particular, the minimization of the estimation of the generalization error of a deep neural network and at the same time the minimization of its prediction time. We may also consider as a constraint that the deep neural network must be implemented in a chip with an area below some size. Here, both the objectives and the constraint are black boxes, i.e., functions whose analytical expressions are unknown and are …
Technische Universität Darmstadt（达姆施塔特工业大学）；Imperial College London（伦敦帝国学院）；University of Sheffield（谢菲尔德大学）；Heidelberg Institute for Theoretical Studies（海德堡理论研究所）；Google Research（谷歌研究院）
Unlike classical lexical overlap metrics such as BLEU, most current evaluation metrics (such as BERTScore or MoverScore) are based on black-box language models such as BERT or XLM-R. They often achieve strong correlations with human judgments, but recent research indicates that the lower-quality classical metrics remain dominant, one of the potential reasons being that their decision processes are transparent. To foster more widespread acceptance of the novel high-quality metrics, explainability thus becomes crucial. In this concept paper, we identify key properties and propose key goals of ex…
University of Bucharest（布加勒斯特大学）；University Politehnica of Bucharest（布加勒斯特理工大学）；Sparktech Software
With the growing complexity of deep learning methods adopted in practical applications, there is an increasing and stringent need to explain and interpret the decisions of such methods. In this work, we focus on explainable AI and propose a novel generic and model-agnostic framework for synthesizing input exemplars that maximize a desired response from a machine learning model. To this end, we use a generative model, which acts as a prior for generating data, and traverse its latent space using a novel evolutionary strategy with momentum updates. Our framework is generic because (i) it can emp…
University of Cambridge（剑桥大学）；Reaction Engines（反应发动机公司）
We present HIghly Parallelisable Pareto Optimisation (HIPPO) -- a batch acquisition function that enables multi-objective Bayesian optimisation methods to efficiently exploit parallel processing resources. Multi-Objective Bayesian Optimisation (MOBO) is a very efficient tool for tackling expensive black-box problems. However, most MOBO algorithms are designed as purely sequential strategies, and existing batch approaches are prohibitively expensive for all but the smallest of batch sizes. We show that by encouraging batch diversity through penalising evaluations with similar predicted objectiv…
