Neural networks have revolutionized many aspects of society but in the era of huge models with billions of parameters, optimizing and deploying them for commercial applications can require significant computational and financial resources. To address these challenges, we introduce the Tetra-AML toolbox, which automates neural architecture search and hyperparameter optimization via a custom-developed black-box Tensor train Optimization algorithm, TetraOpt. The toolbox also provides model compression through quantization and pruning, augmented by compression using tensor networks. Here, we analyze a unified benchmark for optimizing neural networks in computer vision tasks and show the superior performance of our approach compared to Bayesian optimization on the CIFAR-10 dataset. We also demonstrate the compression of ResNet-18 neural networks, where we use 14.5 times less memory while losing just 3.2% of accuracy. The presented framework is generic, not limited by computer vision problems, supports hardware acceleration (such as with GPUs and TPUs) and can be further extended to quantum hardware and to hybrid quantum machine learning models.
Optimization of accelerator performance parameters is limited by numerous trade-offs and finding the appropriate balance between optimization goals for an unknown system is challenging to achieve. Here we show that multi-objective Bayesian optimization can map the solution space of a laser wakefield accelerator in a very sample-efficient way. Using a Gaussian mixture model, we isolate contributions related to an electron bunch at a certain energy and we observe that there exists a wide range of Pareto-optimal solutions that trade beam energy versus charge at similar laser-to-beam efficiency. However, many applications such as light sources require particle beams at a certain target energy. Once such a constraint is introduced we observe a direct trade-off between energy spread and accelerator efficiency. We furthermore demonstrate how specific solutions can be exploited using \emph{a posteriori} scalarization of the objectives, thereby efficiently splitting the exploration and exploitation phases.
Preferential Bayesian optimization (PBO) is a framework for optimizing a decision maker's latent utility function using preference feedback. This work introduces the expected utility of the best option (qEUBO) as a novel acquisition function for PBO. When the decision maker's responses are noise-free, we show that qEUBO is one-step Bayes optimal and thus equivalent to the popular knowledge gradient acquisition function. We also show that qEUBO enjoys an additive constant approximation guarantee to the one-step Bayes-optimal policy when the decision maker's responses are corrupted by noise. We provide an extensive evaluation of qEUBO and demonstrate that it outperforms the state-of-the-art acquisition functions for PBO across many settings. Finally, we show that, under sufficient regularity conditions, qEUBO's Bayesian simple regret converges to zero at a rate $o(1/n)$ as the number of queries, $n$, goes to infinity. In contrast, we show that simple regret under qEI, a popular acquisition function for standard BO often used for PBO, can fail to converge to zero. Enjoying superior performance, simple computation, and a grounded decision-theoretic justification, qEUBO is a promising acquisition function for PBO.
Combinatorial optimization problems are ubiquitous and computationally hard to solve in general. Quantum approximate optimization algorithm (QAOA), one of the most representative quantum-classical hybrid algorithms, is designed to solve combinatorial optimization problems by transforming the discrete optimization problem into a classical optimization problem over continuous circuit parameters. QAOA objective landscape is notorious for pervasive local minima, and its viability significantly relies on the efficacy of the classical optimizer. In this work, we design double adaptive-region Bayesian optimization (DARBO) for QAOA. Our numerical results demonstrate that the algorithm greatly outperforms conventional optimizers in terms of speed, accuracy, and stability. We also address the issues of measurement efficiency and the suppression of quantum noise by conducting the full optimization loop on a superconducting quantum processor as a proof of concept. This work helps to unlock the full power of QAOA and paves the way toward achieving quantum advantage in practical classical tasks.
Class-Incremental Learning aims to update a deep classifier to learn new categories while maintaining or improving its accuracy on previously observed classes. Common methods to prevent forgetting previously learned classes include regularizing the neural network updates and storing exemplars in memory, which come with hyperparameters such as the learning rate, regularization strength, or the number of exemplars. However, these hyperparameters are usually only tuned at the start and then kept fixed throughout the learning sessions, ignoring the fact that newly encountered tasks may have varying levels of novelty or difficulty. This study investigates the necessity of hyperparameter `adaptivity' in Class-Incremental Learning: the ability to dynamically adjust hyperparameters such as the learning rate, regularization strength, and memory size according to the properties of the new task at hand. We propose AdaCL, a Bayesian Optimization-based approach to automatically and efficiently determine the optimal values for those parameters with each learning task. We show that adapting hyperpararmeters on each new task leads to improvement in accuracy, forgetting and memory. Code is available at https://github.com/ElifCerenGokYildirim/AdaCL.
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 the small fraction of feasible input designs which can be identified only after performing expensive simulations. We propose a novel and efficient preference-aware constrained multi-objective Bayesian optimization approach referred to as PAC-MOO to address these challenges. The key idea is to learn surrogate models for both output objectives and constraints, and select the candidate input for evaluation in each iteration that maximizes the information gained about the optimal constrained Pareto front while factoring in the preferences over objectives. Our experiments on two real-world analog circuit design optimization problems demonstrate the efficacy of PAC-MOO over prior methods.
Bayesian Optimization (BO) is used to find the global optima of black box functions. In this work, we propose a practical BO method of function compositions where the form of the composition is known but the constituent functions are expensive to evaluate. By assuming an independent Gaussian process (GP) model for each of the constituent black-box function, we propose Expected Improvement (EI) and Upper Confidence Bound (UCB) based BO algorithms and demonstrate their ability to outperform not just vanilla BO but also the current state-of-art algorithms. We demonstrate a novel application of the proposed methods to dynamic pricing in revenue management when the underlying demand function is expensive to evaluate.
Protein sequence design is a challenging problem in protein engineering, which aims to discover novel proteins with useful biological functions. Directed evolution is a widely-used approach for protein sequence design, which mimics the evolution cycle in a laboratory environment and conducts an iterative protocol. However, the burden of laboratory experiments can be reduced by using machine learning approaches to build a surrogate model of the protein landscape and conducting in-silico population selection through model-based fitness prediction. In this paper, we propose a new method based on Batch Bayesian Optimization (Batch BO), a well-established optimization method, for protein sequence design. By incorporating Batch BO into the directed evolution process, our method is able to make more informed decisions about which sequences to select for artificial evolution, leading to improved performance and faster convergence. We evaluate our method on a suite of in-silico protein sequence design tasks and demonstrate substantial improvement over baseline algorithms.
We study the multi-agent Bayesian optimization (BO) problem, where multiple agents maximize a black-box function via iterative queries. We focus on Entropy Search (ES), a sample-efficient BO algorithm that selects queries to maximize the mutual information about the maximum of the black-box function. One of the main challenges of ES is that calculating the mutual information requires computationally-costly approximation techniques. For multi-agent BO problems, the computational cost of ES is exponential in the number of agents. To address this challenge, we propose the Gaussian Max-value Entropy Search, a multi-agent BO algorithm with favorable sample and computational efficiency. The key to our idea is to use a normal distribution to approximate the function maximum and calculate its mutual information accordingly. The resulting approximation allows queries to be cast as the solution of a closed-form optimization problem which, in turn, can be solved via a modified gradient ascent algorithm and scaled to a large number of agents. We demonstrate the effectiveness of Gaussian max-value Entropy Search through numerical experiments on standard test functions and real-robot experiments on the source-seeking problem. Results show that the proposed algorithm outperforms the multi-agent BO baselines in the numerical experiments and can stably seek the source with a limited number of noisy observations on real robots.
Optimizing delivery routes for last-mile logistics service is challenging and has attracted the attention of many researchers. These problems are usually modeled and solved as variants of vehicle routing problems (VRPs) with challenging real-world constraints (e.g., time windows, precedence). However, despite many decades of solid research on solving these VRP instances, we still see significant gaps between optimized routes and the routes that are actually preferred by the practitioners. Most of these gaps are due to the difference between what's being optimized, and what the practitioners actually care about, which is hard to be defined exactly in many instances. In this paper, we propose a novel hierarchical route optimizer with learnable parameters that combines the strength of both the optimization and machine learning approaches. Our hierarchical router first solves a zone-level Traveling Salesman Problem with learnable weights on various zone-level features; with the zone visit sequence fixed, we then solve the stop-level vehicle routing problem as a Shortest Hamiltonian Path problem. The Bayesian optimization approach is then introduced to allow us to adjust the weights to be assigned to different zone features used in solving the zone-level Traveling Salesman Problem. By using a real-world delivery dataset provided by the Amazon Last Mile Routing Research Challenge, we demonstrate the importance of having both the optimization and the machine learning components. We also demonstrate how we can use route-related features to identify instances that we might have difficulty with. This paves ways to further research on how we can tackle these difficult instances.
We consider the problem of optimizing expensive black-box functions over high-dimensional combinatorial spaces which arises in many science, engineering, and ML applications. We use Bayesian Optimization (BO) and propose a novel surrogate modeling approach for efficiently handling a large number of binary and categorical parameters. The key idea is to select a number of discrete structures from the input space (the dictionary) and use them to define an ordinal embedding for high-dimensional combinatorial structures. This allows us to use existing Gaussian process models for continuous spaces. We develop a principled approach based on binary wavelets to construct dictionaries for binary spaces, and propose a randomized construction method that generalizes to categorical spaces. We provide theoretical justification to support the effectiveness of the dictionary-based embeddings. Our experiments on diverse real-world benchmarks demonstrate the effectiveness of our proposed surrogate modeling approach over state-of-the-art BO methods.
Bayesian Optimization (BO) is an effective approach for global optimization of black-box functions when function evaluations are expensive. Most prior works use Gaussian processes to model the black-box function, however, the use of kernels in Gaussian processes leads to two problems: first, the kernel-based methods scale poorly with the number of data points and second, kernel methods are usually not effective on complex structured high dimensional data due to curse of dimensionality. Therefore, we propose a novel black-box optimization algorithm where the black-box function is modeled using a neural network. Our algorithm does not need a Bayesian neural network to estimate predictive uncertainty and is therefore computationally favorable. We analyze the theoretical behavior of our algorithm in terms of regret bound using advances in NTK theory showing its efficient convergence. We perform experiments with both synthetic and real-world optimization tasks and show that our algorithm is more sample efficient compared to existing methods.
Science and Engineering applications are typically associated with expensive optimization problems to identify optimal design solutions and states of the system of interest. Bayesian optimization and active learning compute surrogate models through efficient adaptive sampling schemes to assist and accelerate this search task toward a given optimization goal. Both those methodologies are driven by specific infill/learning criteria which quantify the utility with respect to the set goal of evaluating the objective function for unknown combinations of optimization variables. While the two fields have seen an exponential growth in popularity in the past decades, their dualism and synergy have received relatively little attention to date. This paper discusses and formalizes the synergy between Bayesian optimization and active learning as symbiotic adaptive sampling methodologies driven by common principles. In particular, we demonstrate this unified perspective through the formalization of the analogy between the Bayesian infill criteria and active learning criteria as driving principles of both the goal-driven procedures. To support our original perspective, we propose a general classification of adaptive sampling techniques to highlight similarities and differences between the vast families of adaptive sampling, active learning, and Bayesian optimization. Accordingly, the synergy is demonstrated mapping the Bayesian infill criteria with the active learning criteria, and is formalized for searches informed by both a single information source and multiple levels of fidelity. In addition, we provide guidelines to apply those learning criteria investigating the performance of different Bayesian schemes for a variety of benchmark problems to highlight benefits and limitations over mathematical properties that characterize real-world applications.
Financial experts and analysts seek to predict the variability of financial markets. In particular, the correct prediction of this variability ensures investors successful investments. However, there has been a big trend in finance in the last years, which are the ESG criteria. Concretely, ESG (Economic, Social and Governance) criteria have become more significant in finance due to the growing importance of investments being socially responsible, and because of the financial impact companies suffer when not complying with them. Consequently, creating a stock portfolio should not only take into account its performance but compliance with ESG criteria. Hence, this paper combines mathematical modelling, with ESG and finance. In more detail, we use Bayesian optimization (BO), a sequential state-of-the-art design strategy to optimize black-boxes with unknown analytical and costly-to compute expressions, to maximize the performance of a stock portfolio under the presence of ESG criteria soft constraints incorporated to the objective function. In an illustrative experiment, we use the Sharpe ratio, that takes into consideration the portfolio returns and its variance, in other words, it balances the trade-off between maximizing returns and minimizing risks. In the present work, ESG criteria have been divided into fourteen independent categories used in a linear combination to estimate a firm total ESG score. Most importantly, our presented approach would scale to alternative black-box methods of estimating the performance and ESG compliance of the stock portfolio. In particular, this research has opened the door to many new research lines, as it has proved that a portfolio can be optimized using a BO that takes into consideration financial performance and the accomplishment of ESG criteria.
Bayesian Optimization (BO) is a class of black-box, surrogate-based heuristics that can efficiently optimize problems that are expensive to evaluate, and hence admit only small evaluation budgets. BO is particularly popular for solving numerical optimization problems in industry, where the evaluation of objective functions often relies on time-consuming simulations or physical experiments. However, many industrial problems depend on a large number of parameters. This poses a challenge for BO algorithms, whose performance is often reported to suffer when the dimension grows beyond 15 variables. Although many new algorithms have been proposed to address this problem, it is not well understood which one is the best for which optimization scenario. In this work, we compare five state-of-the-art high-dimensional BO algorithms, with vanilla BO and CMA-ES on the 24 BBOB functions of the COCO environment at increasing dimensionality, ranging from 10 to 60 variables. Our results confirm the superiority of BO over CMA-ES for limited evaluation budgets and suggest that the most promising approach to improve BO is the use of trust regions. However, we also observe significant performance differences for different function landscapes and budget exploitation phases, indicating improvement potential, e.g., through hybridization of algorithmic components.
Bayesian optimization (BO) primarily uses Gaussian processes (GP) as the key surrogate model, mostly with a simple stationary and separable kernel function such as the squared-exponential kernel with automatic relevance determination (SE-ARD). However, such simple kernel specifications are deficient in learning functions with complex features, such as being nonstationary, nonseparable, and multimodal. Approximating such functions using a local GP, even in a low-dimensional space, requires a large number of samples, not to mention in a high-dimensional setting. In this paper, we propose to use Bayesian Kernelized Tensor Factorization (BKTF) -- as a new surrogate model -- for BO in a $D$-dimensional Cartesian product space. Our key idea is to approximate the underlying $D$-dimensional solid with a fully Bayesian low-rank tensor CP decomposition, in which we place GP priors on the latent basis functions for each dimension to encode local consistency and smoothness. With this formulation, information from each sample can be shared not only with neighbors but also across dimensions. Although BKTF no longer has an analytical posterior, we can still efficiently approximate the posterior distribution through Markov chain Monte Carlo (MCMC) and obtain prediction and full uncertainty quantification (UQ). We conduct numerical experiments on both standard BO test functions and machine learning hyperparameter tuning problems, and our results show that BKTF offers a flexible and highly effective approach for characterizing complex functions with UQ, especially in cases where the initial sample size and budget are severely limited.
Automatic underwater vehicle hull Design optimization is a complex engineering process for generating a UUV hull with optimized properties on a given requirement. First, it involves the integration of involved computationally complex engineering simulation tools. Second, it needs integration of a sample efficient optimization framework with the integrated toolchain. To this end, we integrated the CAD tool called FreeCAD with CFD tool openFoam for automatic design evaluation. For optimization, we chose Bayesian optimization (BO), which is a well-known technique developed for optimizing time-consuming expensive engineering simulations and has proven to be very sample efficient in a variety of problems, including hyper-parameter tuning and experimental design. During the optimization process, we can handle infeasible design as constraints integrated into the optimization process. By integrating domain-specific toolchain with AI-based optimization, we executed the automatic design optimization of underwater vehicle hull design. For empirical evaluation, we took two different use cases of real-world underwater vehicle design to validate the execution of our tool.
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the crystal graph neural network and Bayesian optimization. The proposed approach effectively obtains the crystal structure with the strongest atomic cohesion from all possible crystals. Several new crystals with high atomic cohesion are identified and confirmed by density functional theory for thermodynamic and dynamic stability. Our method introduces a novel approach to inverse materials design with additional functional properties for practical applications.
Autonomous Experimentation Platforms (AEPs) are advanced manufacturing platforms that, under intelligent control, can sequentially search the material design space (MDS) and identify parameters with the desired properties. At the heart of the intelligent control of these AEPs is the policy guiding the sequential experiments, which is to choose the location to carry out the next experiment. In such cases, a balance between exploitation and exploration must be achieved. A Bayesian Optimization (BO) framework with Expected Improvement based (EI-based) acquisition function can effectively search the MDS and guide where to conduct the next experiments so that the underlying relationship can be identified with a smaller number of experiments. The traditional BO framework tries to optimize a black box objective function in a sequential manner by relying on a single model. However, this single-model approach does not account for model uncertainty. Bayesian Model Averaging (BMA) addresses this issue by working with multiple models and thus considering the uncertainty in the models. In this work, we first apply the conventional BO algorithm with the most popular EI-based experiment policy in a real-life fatigue dataset for steel to predict the fatigue strength of steel. Afterward, we apply BMA to the same dataset by working with a set of predictive models and compare the performance of BMA with the traditional BO algorithm, which relies on a single model for approximation. We compare the results in terms of RMSE and find that BMA performs better than EI-based BO in the prediction task by considering the model uncertainty in its framework.
The world is not static: This causes real-world time series to change over time through external, and potentially disruptive, events such as macroeconomic cycles or the COVID-19 pandemic. We present an adaptive sampling strategy that selects the part of the time series history that is relevant for forecasting. We achieve this by learning a discrete distribution over relevant time steps by Bayesian optimization. We instantiate this idea with a two-step method that is pre-trained with uniform sampling and then training a lightweight adaptive architecture with adaptive sampling. We show with synthetic and real-world experiments that this method adapts to distribution shift and significantly reduces the forecasting error of the base model for three out of five datasets.