The surrogate-assisted optimization algorithm is a promising approach for solving expensive multi-objective optimization problems. However, most existing surrogate-assisted multi-objective optimization algorithms have three main drawbacks: 1) cannot scale well for solving problems with high dimensional decision space, 2) cannot incorporate available gradient information, and 3) do not support batch optimization. These drawbacks prevent their use for solving many real-world large scale optimization problems. This paper proposes a batched scalable multi-objective Bayesian optimization algorithm to tackle these issues. The proposed algorithm uses the Bayesian neural network as the scalable surrogate model. Powered with Monte Carlo dropout and Sobolov training, the model can be easily trained and can incorporate available gradient information. We also propose a novel batch hypervolume upper confidence bound acquisition function to support batch optimization. Experimental results on various benchmark problems and a real-world application demonstrate the efficiency of the proposed algorithm.
Bayesian optimization (BO) and its batch extensions are successful for optimizing expensive black-box functions. However, these traditional BO approaches are not yet ideal for optimizing less expensive functions when the computational cost of BO can dominate the cost of evaluating the blackbox function. Examples of these less expensive functions are cheap machine learning models, inexpensive physical experiment through simulators, and acquisition function optimization in Bayesian optimization. In this paper, we consider a batch BO setting for situations where function evaluations are less expensive. Our model is based on a new exploration strategy using geometric distance that provides an alternative way for exploration, selecting a point far from the observed locations. Using that intuition, we propose to use Sobol sequence to guide exploration that will get rid of running multiple global optimization steps as used in previous works. Based on the proposed distance exploration, we present an efficient batch BO approach. We demonstrate that our approach outperforms other baselines and global optimization methods when the function evaluations are less expensive.
How can we efficiently gather information to optimize an unknown function, when presented with multiple, mutually dependent information sources with different costs? For example, when optimizing a robotic system, intelligently trading off computer simulations and real robot testings can lead to significant savings. Existing methods, such as multi-fidelity GP-UCB or Entropy Search-based approaches, either make simplistic assumptions on the interaction among different fidelities or use simple heuristics that lack theoretical guarantees. In this paper, we study multi-fidelity Bayesian optimization with complex structural dependencies among multiple outputs, and propose MF-MI-Greedy, a principled algorithmic framework for addressing this problem. In particular, we model different fidelities using additive Gaussian processes based on shared latent structures with the target function. Then we use cost-sensitive mutual information gain for efficient Bayesian global optimization. We propose a simple notion of regret which incorporates the cost of different fidelities, and prove that MF-MI-Greedy achieves low regret. We demonstrate the strong empirical performance of our algorithm on both synthetic and real-world datasets.
Flocking refers to collective behavior of a large number of interacting entities, where the interactions between discrete individuals produce collective motion on the large scale. We employ an agent-based model to describe the microscopic dynamics of each individual in a flock, and use a fractional PDE to model the evolution of macroscopic quantities of interest. The macroscopic models with phenomenological interaction functions are derived by applying the continuum hypothesis to the microscopic model. Instead of specifying the fPDEs with an ad hoc fractional order for nonlocal flocking dynamics, we learn the effective nonlocal influence function in fPDEs directly from particle trajectories generated by the agent-based simulations. We demonstrate how the learning framework is used to connect the discrete agent-based model to the continuum fPDEs in 1D and 2D nonlocal flocking dynamics. In particular, a Cucker-Smale particle model is employed to describe the microscale dynamics of each individual, while Euler equations with nonlocal interaction terms are used to compute the evolution of macroscale quantities. The trajectories generated by the particle simulations mimic the field data of tracking logs that can be obtained experimentally. They can be used to learn the fractional order of the influence function using a Gaussian process regression model implemented with the Bayesian optimization. We show that the numerical solution of the learned Euler equations solved by the finite volume scheme can yield correct density distributions consistent with the collective behavior of the agent-based system. The proposed method offers new insights on how to scale the discrete agent-based models to the continuum-based PDE models, and could serve as a paradigm on extracting effective governing equations for nonlocal flocking dynamics directly from particle trajectories.
Gaussian processes (GPs) with derivatives are useful in many applications, including Bayesian optimization, implicit surface reconstruction, and terrain reconstruction. Fitting a GP to function values and derivatives at $n$ points in $d$ dimensions requires linear solves and log determinants with an ${n(d+1) \times n(d+1)}$ positive definite matrix -- leading to prohibitive $\mathcal{O}(n^3d^3)$ computations for standard direct methods. We propose iterative solvers using fast $\mathcal{O}(nd)$ matrix-vector multiplications (MVMs), together with pivoted Cholesky preconditioning that cuts the iterations to convergence by several orders of magnitude, allowing for fast kernel learning and prediction. Our approaches, together with dimensionality reduction, enables Bayesian optimization with derivatives to scale to high-dimensional problems and large evaluation budgets.
Reconstructing the position of an interaction for any dual-phase time projection chamber (TPC) with the best precision is key to directly detecting Dark Matter. Using the likelihood-free framework, a new algorithm to reconstruct the 2-D (x; y) position and the size of the charge signal (e) of an interaction is presented. The algorithm uses the charge signal (S2) light distribution obtained by simulating events using a waveform generator. To deal with the computational effort required by the likelihood-free approach, we employ the Bayesian Optimization for Likelihood-Free Inference (BOLFI) algorithm. Together with BOLFI, prior distributions for the parameters of interest (x; y; e) and highly informative discrepancy measures to perform the analyses are introduced. We evaluate the quality of the proposed algorithm by a comparison against the currently existing alternative methods using a large-scale simulation study. BOLFI provides a natural probabilistic uncertainty measure for the reconstruction and it improved the accuracy of the reconstruction over the next best algorithm by up to 15% when focusing on events over a large radii (R > 30 cm, the outer 37% of the detector). In addition, BOLFI provides the smallest uncertainties among all the tested methods.
In this paper we present a hybrid active sampling strategy for pairwise preference aggregation, which aims at recovering the underlying rating of the test candidates from sparse and noisy pairwise labelling. Our method employs Bayesian optimization framework and Bradley-Terry model to construct the utility function, then to obtain the Expected Information Gain (EIG) of each pair. For computational efficiency, Gaussian-Hermite quadrature is used for estimation of EIG. In this work, a hybrid active sampling strategy is proposed, either using Global Maximum (GM) EIG sampling or Minimum Spanning Tree (MST) sampling in each trial, which is determined by the test budget. The proposed method has been validated on both simulated and real-world datasets, where it shows higher preference aggregation ability than the state-of-the-art methods.
We develop an approach that benefits from large simulated datasets and takes full advantage of the limited online data that is most relevant. We propose a variant of Bayesian optimization that alternates between using informed and uninformed kernels. With this Bernoulli Alternation Kernel we ensure that discrepancies between simulation and reality do not hinder adapting robot control policies online. The proposed approach is applied to a challenging real-world problem of task-oriented grasping with novel objects. Our further contribution is a neural network architecture and training pipeline that use experience from grasping objects in simulation to learn grasp stability scores. We learn task scores from a labeled dataset with a convolutional network, which is used to construct an informed kernel for our variant of Bayesian optimization. Experiments on an ABB Yumi robot with real sensor data demonstrate success of our approach, despite the challenge of fulfilling task requirements and high uncertainty over physical properties of objects.
Bayesian optimization and Lipschitz optimization have developed alternative techniques for optimizing black-box functions. They each exploit a different form of prior about the function. In this work, we explore strategies to combine these techniques for better global optimization. In particular, we propose ways to use the Lipschitz continuity assumption within traditional BO algorithms, which we call Lipschitz Bayesian optimization (LBO). This approach does not increase the asymptotic runtime and in some cases drastically improves the performance (while in the worst-case the performance is similar). Indeed, in a particular setting, we prove that using the Lipschitz information yields the same or a better bound on the regret compared to using Bayesian optimization on its own. Moreover, we propose a simple heuristics to estimate the Lipschitz constant, and prove that a growing estimate of the Lipschitz constant is in some sense ``harmless''. Our experiments on 15 datasets with 4 acquisition functions show that in the worst case LBO performs similar to the underlying BO method while in some cases it performs substantially better. Thompson sampling in particular typically saw drastic improvements (as the Lipschitz information corrected for its well-known ``over-exploration'' phenomenon) and its LBO variant often outperformed other acquisition functions.
Deep Convolutional Networks (DCNs) have been shown to be vulnerable to adversarial examples---perturbed inputs specifically designed to produce intentional errors in the learning algorithms at test time. Existing input-agnostic adversarial perturbations exhibit interesting visual patterns that are currently unexplained. In this paper, we introduce a structured approach for generating Universal Adversarial Perturbations (UAPs) with procedural noise functions. Our approach unveils the systemic vulnerability of popular DCN models like Inception v3 and YOLO v3, with single noise patterns able to fool a model on up to 90% of the dataset. Procedural noise allows us to generate a distribution of UAPs with high universal evasion rates using only a few parameters. Additionally, we propose Bayesian optimization to efficiently learn procedural noise parameters to construct inexpensive untargeted black-box attacks. We demonstrate that it can achieve an average of less than 10 queries per successful attack, a 100-fold improvement on existing methods. We further motivate the use of input-agnostic defences to increase the stability of models to adversarial perturbations. The universality of our attacks suggests that DCN models may be sensitive to aggregations of low-level class-agnostic features. These findings give insight on the nature of some universal adversarial perturbations and how they could be generated in other applications.
We present a developmental framework based on a long-term memory and reasoning mechanisms (Vision Similarity and Bayesian Optimisation). This architecture allows a robot to optimize autonomously hyper-parameters that need to be tuned from any action and/or vision module, treated as a black-box. The learning can take advantage of past experiences (stored in the episodic and procedural memories) in order to warm-start the exploration using a set of hyper-parameters previously optimized from objects similar to the new unknown one (stored in a semantic memory). As example, the system has been used to optimized 9 continuous hyper-parameters of a professional software (Kamido) both in simulation and with a real robot (industrial robotic arm Fanuc) with a total of 13 different objects. The robot is able to find a good object-specific optimization in 68 (simulation) or 40 (real) trials. In simulation, we demonstrate the benefit of the transfer learning based on visual similarity, as opposed to an amnesic learning (i.e. learning from scratch all the time). Moreover, with the real robot, we show that the method consistently outperforms the manual optimization from an expert with less than 2 hours of training time to achieve more than 88% of success.
Numerical optimization is an important tool in the field of computational physics in general and in nano-optics in specific. It has attracted attention with the increase in complexity of structures that can be realized with nowadays nano-fabrication technologies for which a rational design is no longer feasible. Also, numerical resources are available to enable the computational photonic material design and to identify structures that meet predefined optical properties for specific applications. However, the optimization objective function is in general non-convex and its computation remains resource demanding such that the right choice for the optimization method is crucial to obtain excellent results. Here, we benchmark five global optimization methods for three typical nano-optical optimization problems: \removed{downhill simplex optimization, the limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm, particle swarm optimization, differential evolution, and Bayesian optimization} \added{particle swarm optimization, differential evolution, and Bayesian optimization as well as multi-start versions of downhill simplex optimization and the limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm}. In the shown examples from the field of shape optimization and parameter reconstruction, Bayesian optimization, mainly known from machine learning applications, obtains significantly better results in a fraction of the run times of the other optimization methods.
PARyOpt is a python based implementation of the Bayesian optimization routine designed for remote and asynchronous function evaluations. Bayesian optimization is especially attractive for computational optimization due to its low cost function footprint as well as the ability to account for uncertainties in data. A key challenge to efficiently deploy any optimization strategy on distributed computing systems is the synchronization step, where data from multiple function calls is assimilated to identify the next campaign of function calls. Bayesian optimization provides an elegant approach to overcome this issue via asynchronous updates. We formulate, develop and implement a parallel, asynchronous variant of Bayesian optimization. The framework is robust and resilient to external failures. We show how such asynchronous evaluations help reduce the total optimization wall clock time for a suite of test problems. Additionally, we show how the software design of the framework allows easy extension to response surface reconstruction (Kriging), providing a high performance software for autonomous exploration. The software is available on PyPI, with examples and documentation.
Gradient boosting decision trees (GBDTs) have seen widespread adoption in academia, industry and competitive data science due to their state-of-the-art performance in many machine learning tasks. One relative downside to these models is the large number of hyper-parameters that they expose to the end-user. To maximize the predictive power of GBDT models, one must either manually tune the hyper-parameters, or utilize automated techniques such as those based on Bayesian optimization. Both of these approaches are time-consuming since they involve repeatably training the model for different sets of hyper-parameters. A number of software GBDT packages have started to offer GPU acceleration which can help to alleviate this problem. In this paper, we consider three such packages: XGBoost, LightGBM and Catboost. Firstly, we evaluate the performance of the GPU acceleration provided by these packages using large-scale datasets with varying shapes, sparsities and learning tasks. Then, we compare the packages in the context of hyper-parameter optimization, both in terms of how quickly each package converges to a good validation score, and in terms of generalization performance.
Molecular optimization aims to discover novel molecules with desirable properties. Two fundamental challenges are: (i) it is not trivial to generate valid molecules in a controllable way due to hard chemical constraints such as the valency conditions, and (ii) it is often costly to evaluate a property of a novel molecule, and therefore, the number of property evaluations is limited. These challenges are to some extent alleviated by a combination of a variational autoencoder (VAE) and Bayesian optimization (BO). VAE converts a molecule into/from its latent continuous vector, and BO optimizes a latent continuous vector (and its corresponding molecule) within a limited number of property evaluations. While the most recent work, for the first time, achieved 100% validity, its architecture is rather complex due to auxiliary neural networks other than VAE, making it difficult to train. This paper presents a molecular hypergraph grammar variational autoencoder (MHG-VAE), which uses a single VAE to achieve 100% validity. Our idea is to develop a graph grammar encoding the hard chemical constraints, called molecular hypergraph grammar (MHG), which guides VAE to always generate valid molecules. We also present an algorithm to construct MHG from a set of molecules.
Soft microrobots based on photoresponsive materials and controlled by light fields can generate a variety of different gaits. This inherent flexibility can be exploited to maximize their locomotion performance in a given environment and used to adapt them to changing conditions. Albeit, because of the lack of accurate locomotion models, and given the intrinsic variability among microrobots, analytical control design is not possible. Common data-driven approaches, on the other hand, require running prohibitive numbers of experiments and lead to very sample-specific results. Here we propose a probabilistic learning approach for light-controlled soft microrobots based on Bayesian Optimization (BO) and Gaussian Processes (GPs). The proposed approach results in a learning scheme that is data-efficient, enabling gait optimization with a limited experimental budget, and robust against differences among microrobot samples. These features are obtained by designing the learning scheme through the comparison of different GP priors and BO settings on a semi-synthetic data set. The developed learning scheme is validated in microrobot experiments, resulting in a 115% improvement in a microrobot's locomotion performance with an experimental budget of only 20 tests. These encouraging results lead the way toward self-adaptive microrobotic systems based on light-controlled soft microrobots and probabilistic learning control.
Sampling one or more effective solutions from large search spaces is a recurring idea in machine learning, and sequential optimization has become a popular solution. Typical examples include data summarization, sample mining for predictive modeling and hyper-parameter optimization. Existing solutions attempt to adaptively trade-off between global exploration and local exploitation, wherein the initial exploratory sample is critical to their success. While discrepancy-based samples have become the de facto approach for exploration, results from computer graphics suggest that coverage-based designs, e.g. Poisson disk sampling, can be a superior alternative. In order to successfully adopt coverage-based sample designs to ML applications, which were originally developed for 2-d image analysis, we propose fundamental advances by constructing a parameterized family of designs with provably improved coverage characteristics, and by developing algorithms for effective sample synthesis. Using experiments in sample mining and hyper-parameter optimization for supervised learning, we show that our approach consistently outperforms existing exploratory sampling methods in both blind exploration, and sequential search with Bayesian optimization.
Many different machine learning algorithms exist; taking into account each algorithm's hyperparameters, there is a staggeringly large number of possible alternatives overall. We consider the problem of simultaneously selecting a learning algorithm and setting its hyperparameters, going beyond previous work that addresses these issues in isolation. We show that this problem can be addressed by a fully automated approach, leveraging recent innovations in Bayesian optimization. Specifically, we consider a wide range of feature selection techniques (combining 3 search and 8 evaluator methods) and all classification approaches implemented in WEKA, spanning 2 ensemble methods, 10 meta-methods, 27 base classifiers, and hyperparameter settings for each classifier. On each of 21 popular datasets from the UCI repository, the KDD Cup 09, variants of the MNIST dataset and CIFAR-10, we show classification performance often much better than using standard selection/hyperparameter optimization methods. We hope that our approach will help non-expert users to more effectively identify machine learning algorithms and hyperparameter settings appropriate to their applications, and hence to achieve improved performance.
Bayesian optimization (BO) is a popular algorithm for solving challenging optimization tasks. It is designed for problems where the objective function is expensive to evaluate, perhaps not available in exact form, without gradient information and possibly returning noisy values. Different versions of the algorithm vary in the choice of the acquisition function, which recommends the point to query the objective at next. Initially, researchers focused on improvement-based acquisitions, while recently the attention has shifted to more computationally expensive information-theoretical measures. In this paper we present two major contributions to the literature. First, we propose a new improvement-based acquisition function that recommends query points where the improvement is expected to be high with high confidence. The proposed algorithm is evaluated on a large set of benchmark functions from the global optimization literature, where it turns out to perform at least as well as current state-of-the-art acquisition functions, and often better. This suggests that it is a powerful default choice for BO. The novel policy is then compared to widely used global optimization solvers in order to confirm that BO methods reduce the computational costs of the optimization by keeping the number of function evaluations small. The second main contribution represents an application to precision medicine, where the interest lies in the estimation of parameters of a partial differential equations model of the human pulmonary blood circulation system. Once inferred, these parameters can help clinicians in diagnosing a patient with pulmonary hypertension without going through the standard invasive procedure of right heart catheterization, which can lead to side effects and complications (e.g. severe pain, internal bleeding, thrombosis).
As convolutional neural networks (CNNs) enable state-of-the-art computer vision applications, their high energy consumption has emerged as a key impediment to their deployment on embedded and mobile devices. Towards efficient image classification under hardware constraints, prior work has proposed adaptive CNNs, i.e., systems of networks with different accuracy and computation characteristics, where a selection scheme adaptively selects the network to be evaluated for each input image. While previous efforts have investigated different network selection schemes, we find that they do not necessarily result in energy savings when deployed on mobile systems. The key limitation of existing methods is that they learn only how data should be processed among the CNNs and not the network architectures, with each network being treated as a blackbox. To address this limitation, we pursue a more powerful design paradigm where the architecture settings of the CNNs are treated as hyper-parameters to be globally optimized. We cast the design of adaptive CNNs as a hyper-parameter optimization problem with respect to energy, accuracy, and communication constraints imposed by the mobile device. To efficiently solve this problem, we adapt Bayesian optimization to the properties of the design space, reaching near-optimal configurations in few tens of function evaluations. Our method reduces the energy consumed for image classification on a mobile device by up to 6x, compared to the best previously published work that uses CNNs as blackboxes. Finally, we evaluate two image classification practices, i.e., classifying all images locally versus over the cloud under energy and communication constraints.