Bayesian Optimization Mixed-Precision Neural Architecture Search (BOMP-NAS) is an approach to quantization-aware neural architecture search (QA-NAS) that leverages both Bayesian optimization (BO) and mixed-precision quantization (MP) to efficiently search for compact, high performance deep neural networks. The results show that integrating quantization-aware fine-tuning (QAFT) into the NAS loop is a necessary step to find networks that perform well under low-precision quantization: integrating it allows a model size reduction of nearly 50\% on the CIFAR-10 dataset. BOMP-NAS is able to find neural networks that achieve state of the art performance at much lower design costs. This study shows that BOMP-NAS can find these neural networks at a 6x shorter search time compared to the closest related work.
Bayesian optimization (BO) is a popular method for black-box optimization, which relies on uncertainty as part of its decision-making process when deciding which experiment to perform next. However, not much work has addressed the effect of uncertainty on the performance of the BO algorithm and to what extent calibrated uncertainties improve the ability to find the global optimum. In this work, we provide an extensive study of the relationship between the BO performance (regret) and uncertainty calibration for popular surrogate models and compare them across both synthetic and real-world experiments. Our results confirm that Gaussian Processes are strong surrogate models and that they tend to outperform other popular models. Our results further show a positive association between calibration error and regret, but interestingly, this association disappears when we control for the type of model in the analysis. We also studied the effect of re-calibration and demonstrate that it generally does not lead to improved regret. Finally, we provide theoretical justification for why uncertainty calibration might be difficult to combine with BO due to the small sample sizes commonly used.
Optimal resource allocation in modern communication networks calls for the optimization of objective functions that are only accessible via costly separate evaluations for each candidate solution. The conventional approach carries out the optimization of resource-allocation parameters for each system configuration, characterized, e.g., by topology and traffic statistics, using global search methods such as Bayesian optimization (BO). These methods tend to require a large number of iterations, and hence a large number of key performance indicator (KPI) evaluations. In this paper, we propose the use of meta-learning to transfer knowledge from data collected from related, but distinct, configurations in order to speed up optimization on new network configurations. Specifically, we combine meta-learning with BO, as well as with multi-armed bandit (MAB) optimization, with the latter having the potential advantage of operating directly on a discrete search space. Furthermore, we introduce novel contextual meta-BO and meta-MAB algorithms, in which transfer of knowledge across configurations occurs at the level of a mapping from graph-based contextual information to resource-allocation parameters. Experiments for the problem of open loop power control (OLPC) parameter optimization for the uplink of multi-cell multi-antenna systems provide insights into the potential benefits of meta-learning and contextual optimization.
We consider the problem of finding an input to a stochastic black box function such that the scalar output of the black box function is as close as possible to a target value in the sense of the expected squared error. While the optimization of stochastic black boxes is classic in (robust) Bayesian optimization, the current approaches based on Gaussian processes predominantly focus either on i) maximization/minimization rather than target value optimization or ii) on the expectation, but not the variance of the output, ignoring output variations due to stochasticity in uncontrollable environmental variables. In this work, we fill this gap and derive acquisition functions for common criteria such as the expected improvement, the probability of improvement, and the lower confidence bound, assuming that aleatoric effects are Gaussian with known variance. Our experiments illustrate that this setting is compatible with certain extensions of Gaussian processes, and show that the thus derived acquisition functions can outperform classical Bayesian optimization even if the latter assumptions are violated. An industrial use case in billet forging is presented.
The increase in complexity of autonomous systems is accompanied by a need of data-driven development and validation strategies. Advances in computer graphics and cloud clusters have opened the way to massive parallel high fidelity simulations to qualitatively address the large number of operational scenarios. However, exploration of all possible scenarios is still prohibitively expensive and outcomes of scenarios are generally unknown apriori. To this end, the authors propose a method based on bayesian optimization to efficiently learn generative models on scenarios that would deliver desired outcomes (e.g. collisions) with high probability. The methodology is integrated in an end-to-end framework, which uses the OpenSCENARIO standard to describe scenarios, and deploys highly configurable digital twins of the scenario participants on a Virtual Test Bed cluster.
Simulation-based falsification is a practical testing method to increase confidence that the system will meet safety requirements. Because full-fidelity simulations can be computationally demanding, we investigate the use of simulators with different levels of fidelity. As a first step, we express the overall safety specification in terms of environmental parameters and structure this safety specification as an optimization problem. We propose a multi-fidelity falsification framework using Bayesian optimization, which is able to determine at which level of fidelity we should conduct a safety evaluation in addition to finding possible instances from the environment that cause the system to fail. This method allows us to automatically switch between inexpensive, inaccurate information from a low-fidelity simulator and expensive, accurate information from a high-fidelity simulator in a cost-effective way. Our experiments on various environments in simulation demonstrate that multi-fidelity Bayesian optimization has falsification performance comparable to single-fidelity Bayesian optimization but with much lower cost.
Solar photovoltaic (PV) technology has merged as an efficient and versatile method for converting the Sun's vast energy into electricity. Innovation in developing new materials and solar cell architectures is required to ensure lightweight, portable, and flexible miniaturized electronic devices operate for long periods with reduced battery demand. Recent advances in biomedical implantable and wearable devices have coincided with a growing interest in efficient energy-harvesting solutions. Such devices primarily rely on rechargeable batteries to satisfy their energy needs. Moreover, Artificial Intelligence (AI) and Machine Learning (ML) techniques are touted as game changers in energy harvesting, especially in solar energy materials. In this article, we systematically review a range of ML techniques for optimizing the performance of low-cost solar cells for miniaturized electronic devices. Our systematic review reveals that these ML techniques can expedite the discovery of new solar cell materials and architectures. In particular, this review covers a broad range of ML techniques targeted at producing low-cost solar cells. Moreover, we present a new method of classifying the literature according to data synthesis, ML algorithms, optimization, and fabrication process. In addition, our review reveals that the Gaussian Process Regression (GPR) ML technique with Bayesian Optimization (BO) enables the design of the most promising low-solar cell architecture. Therefore, our review is a critical evaluation of existing ML techniques and is presented to guide researchers in discovering the next generation of low-cost solar cells using ML techniques.
We propose an extrinsic Bayesian optimization (eBO) framework for general optimization problems on manifolds. Bayesian optimization algorithms build a surrogate of the objective function by employing Gaussian processes and quantify the uncertainty in that surrogate by deriving an acquisition function. This acquisition function represents the probability of improvement based on the kernel of the Gaussian process, which guides the search in the optimization process. The critical challenge for designing Bayesian optimization algorithms on manifolds lies in the difficulty of constructing valid covariance kernels for Gaussian processes on general manifolds. Our approach is to employ extrinsic Gaussian processes by first embedding the manifold onto some higher dimensional Euclidean space via equivariant embeddings and then constructing a valid covariance kernel on the image manifold after the embedding. This leads to efficient and scalable algorithms for optimization over complex manifolds. Simulation study and real data analysis are carried out to demonstrate the utilities of our eBO framework by applying the eBO to various optimization problems over manifolds such as the sphere, the Grassmannian, and the manifold of positive definite matrices.
In this paper, we employ multiple UAVs coordinated by a base station (BS) to help the ground users (GUs) to offload their sensing data. Different UAVs can adapt their trajectories and network formation to expedite data transmissions via multi-hop relaying. The trajectory planning aims to collect all GUs' data, while the UAVs' network formation optimizes the multi-hop UAV network topology to minimize the energy consumption and transmission delay. The joint network formation and trajectory optimization is solved by a two-step iterative approach. Firstly, we devise the adaptive network formation scheme by using a heuristic algorithm to balance the UAVs' energy consumption and data queue size. Then, with the fixed network formation, the UAVs' trajectories are further optimized by using multi-agent deep reinforcement learning without knowing the GUs' traffic demands and spatial distribution. To improve the learning efficiency, we further employ Bayesian optimization to estimate the UAVs' flying decisions based on historical trajectory points. This helps avoid inefficient action explorations and improves the convergence rate in the model training. The simulation results reveal close spatial-temporal couplings between the UAVs' trajectory planning and network formation. Compared with several baselines, our solution can better exploit the UAVs' cooperation in data offloading, thus improving energy efficiency and delay performance.
Tensor robust principal component analysis (RPCA), which seeks to separate a low-rank tensor from its sparse corruptions, has been crucial in data science and machine learning where tensor structures are becoming more prevalent. While powerful, existing tensor RPCA algorithms can be difficult to use in practice, as their performance can be sensitive to the choice of additional hyperparameters, which are not straightforward to tune. In this paper, we describe a fast and simple self-supervised model for tensor RPCA using deep unfolding by only learning four hyperparameters. Despite its simplicity, our model expunges the need for ground truth labels while maintaining competitive or even greater performance compared to supervised deep unfolding. Furthermore, our model is capable of operating in extreme data-starved scenarios. We demonstrate these claims on a mix of synthetic data and real-world tasks, comparing performance against previously studied supervised deep unfolding methods and Bayesian optimization baselines.
Bayesian optimization (BO), while proved highly effective for many black-box function optimization tasks, requires practitioners to carefully select priors that well model their functions of interest. Rather than specifying by hand, researchers have investigated transfer learning based methods to automatically learn the priors, e.g. multi-task BO (Swersky et al., 2013), few-shot BO (Wistuba and Grabocka, 2021) and HyperBO (Wang et al., 2022). However, those prior learning methods typically assume that the input domains are the same for all tasks, weakening their ability to use observations on functions with different domains or generalize the learned priors to BO on different search spaces. In this work, we present HyperBO+: a pre-training approach for hierarchical Gaussian processes that enables the same prior to work universally for Bayesian optimization on functions with different domains. We propose a two-step pre-training method and analyze its appealing asymptotic properties and benefits to BO both theoretically and empirically. On real-world hyperparameter tuning tasks that involve multiple search spaces, we demonstrate that HyperBO+ is able to generalize to unseen search spaces and achieves lower regrets than competitive baselines.
Many real-world reinforcement learning tasks require control of complex dynamical systems that involve both costly data acquisition processes and large state spaces. In cases where the transition dynamics can be readily evaluated at specified states (e.g., via a simulator), agents can operate in what is often referred to as planning with a \emph{generative model}. We propose the AE-LSVI algorithm for best-policy identification, a novel variant of the kernelized least-squares value iteration (LSVI) algorithm that combines optimism with pessimism for active exploration (AE). AE-LSVI provably identifies a near-optimal policy \emph{uniformly} over an entire state space and achieves polynomial sample complexity guarantees that are independent of the number of states. When specialized to the recently introduced offline contextual Bayesian optimization setting, our algorithm achieves improved sample complexity bounds. Experimentally, we demonstrate that AE-LSVI outperforms other RL algorithms in a variety of environments when robustness to the initial state is required.
Monitoring machine learning systems post deployment is critical to ensure the reliability of the systems. Particularly importance is the problem of monitoring the performance of machine learning systems across all the data subgroups (subpopulations). In practice, this process could be prohibitively expensive as the number of data subgroups grows exponentially with the number of input features, and the process of labelling data to evaluate each subgroup's performance is costly. In this paper, we propose an efficient framework for monitoring subgroup performance of machine learning systems. Specifically, we aim to find the data subgroup with the worst performance using a limited number of labeled data. We mathematically formulate this problem as an optimization problem with an expensive black-box objective function, and then suggest to use Bayesian optimization to solve this problem. Our experimental results on various real-world datasets and machine learning systems show that our proposed framework can retrieve the worst-performing data subgroup effectively and efficiently.
We provide a unifying approximate dynamic programming framework that applies to a broad variety of problems involving sequential estimation. We consider first the construction of surrogate cost functions for the purposes of optimization, and we focus on the special case of Bayesian optimization, using the rollout algorithm and some of its variations. We then discuss the more general case of sequential estimation of a random vector using optimal measurement selection, and its application to problems of stochastic and adaptive control. We distinguish between adaptive control of deterministic and stochastic systems: the former are better suited for the use of rollout, while the latter are well suited for the use of rollout with certainty equivalence approximations. As an example of the deterministic case, we discuss sequential decoding problems, and a rollout algorithm for the approximate solution of the Wordle and Mastermind puzzles, recently developed in the paper [BBB22].
Model predictive control (MPC) is a promising approach for the lateral and longitudinal control of autonomous vehicles. However, the parameterization of the MPC with respect to high-level requirements such as passenger comfort as well as lateral and longitudinal tracking is a challenging task. Numerous tuning parameters as well as conflicting requirements need to be considered. This contribution formulates the MPC tuning task as a multi-objective optimization problem. Solving it is challenging for two reasons: First, MPC-parameterizations are evaluated on an computationally expensive simulation environment. As a result, the used optimization algorithm needs to be as sampleefficient as possible. Second, for some poor parameterizations the simulation cannot be completed and therefore useful objective function values are not available (learning with crash constraints). In this contribution, we compare the sample efficiency of multi-objective particle swarm optimization (MOPSO), a genetic algorithm (NSGA-II) and multiple versions of Bayesian optimization (BO). We extend BO, by introducing an adaptive batch size to limit the computational overhead and by a method on how to deal with crash constraints. Results show, that BO works best for a small budget, NSGA-II is best for medium budgets and for large budgets none of the evaluated optimizers is superior to random search. Both proposed BO extensions are shown to be beneficial.
Integrated information theory (IIT) is a theoretical framework that provides a quantitative measure to estimate when a physical system is conscious, its degree of consciousness, and the complexity of the qualia space that the system is experiencing. Formally, IIT rests on the assumption that if a surrogate physical system can fully embed the phenomenological properties of consciousness, then the system properties must be constrained by the properties of the qualia being experienced. Following this assumption, IIT represents the physical system as a network of interconnected elements that can be thought of as a probabilistic causal graph, $\mathcal{G}$, where each node has an input-output function and all the graph is encoded in a transition probability matrix. Consequently, IIT's quantitative measure of consciousness, $\Phi$, is computed with respect to the transition probability matrix and the present state of the graph. In this paper, we provide a random search algorithm that is able to optimize $\Phi$ in order to investigate, as the number of nodes increases, the structure of the graphs that have higher $\Phi$. We also provide arguments that show the difficulties of applying more complex black-box search algorithms, such as Bayesian optimization or metaheuristics, in this particular problem. Additionally, we suggest specific research lines for these techniques to enhance the search algorithm that guarantees maximal $\Phi$.
In this paper, a hyperparameter tuning based Bayesian optimization of digital twins is carried out to diagnose various faults in grid connected inverters. As fault detection and diagnosis require very high precision, we channelize our efforts towards an online optimization of the digital twins, which, in turn, allows a flexible implementation with limited amount of data. As a result, the proposed framework not only becomes a practical solution for model versioning and deployment of digital twins design with limited data, but also allows integration of deep learning tools to improve the hyperparameter tuning capabilities. For classification performance assessment, we consider different fault cases in virtual synchronous generator (VSG) controlled grid-forming converters and demonstrate the efficacy of our approach. Our research outcomes reveal the increased accuracy and fidelity levels achieved by our digital twin design, overcoming the shortcomings of traditional hyperparameter tuning methods.
Deep learning models that leverage large datasets are often the state of the art for modelling molecular properties. When the datasets are smaller (< 2000 molecules), it is not clear that deep learning approaches are the right modelling tool. In this work we perform an extensive study of the calibration and generalizability of probabilistic machine learning models on small chemical datasets. Using different molecular representations and models, we analyse the quality of their predictions and uncertainties in a variety of tasks (binary, regression) and datasets. We also introduce two simulated experiments that evaluate their performance: (1) Bayesian optimization guided molecular design, (2) inference on out-of-distribution data via ablated cluster splits. We offer practical insights into model and feature choice for modelling small chemical datasets, a common scenario in new chemical experiments. We have packaged our analysis into the DIONYSUS repository, which is open sourced to aid in reproducibility and extension to new datasets.
Hyperparameter optimization (HPO) is crucial for strong performance of deep learning algorithms and real-world applications often impose some constraints, such as memory usage, or latency on top of the performance requirement. In this work, we propose constrained TPE (c-TPE), an extension of the widely-used versatile Bayesian optimization method, tree-structured Parzen estimator (TPE), to handle these constraints. Our proposed extension goes beyond a simple combination of an existing acquisition function and the original TPE, and instead includes modifications that address issues that cause poor performance. We thoroughly analyze these modifications both empirically and theoretically, providing insights into how they effectively overcome these challenges. In the experiments, we demonstrate that c-TPE exhibits the best average rank performance among existing methods with statistical significance on 81 expensive HPO with inequality constraints. Due to the lack of baselines, we only discuss the applicability of our method to hard-constrained optimization in Appendix D.
Recent years have witnessed a large amount of decentralized data in various (edge) devices of end-users, while the decentralized data aggregation remains complicated for machine learning jobs because of regulations and laws. As a practical approach to handling decentralized data, Federated Learning (FL) enables collaborative global machine learning model training without sharing sensitive raw data. The servers schedule devices to jobs within the training process of FL. In contrast, device scheduling with multiple jobs in FL remains a critical and open problem. In this paper, we propose a novel multi-job FL framework, which enables the training process of multiple jobs in parallel. The multi-job FL framework is composed of a system model and a scheduling method. The system model enables a parallel training process of multiple jobs, with a cost model based on the data fairness and the training time of diverse devices during the parallel training process. We propose a novel intelligent scheduling approach based on multiple scheduling methods, including an original reinforcement learning-based scheduling method and an original Bayesian optimization-based scheduling method, which corresponds to a small cost while scheduling devices to multiple jobs. We conduct extensive experimentation with diverse jobs and datasets. The experimental results reveal that our proposed approaches significantly outperform baseline approaches in terms of training time (up to 12.73 times faster) and accuracy (up to 46.4% higher).