Controller tuning and parameter optimization are crucial in system design to improve closed-loop system performance. Bayesian optimization has been established as an efficient model-free controller tuning and adaptation method. However, Bayesian optimization methods are computationally expensive and therefore difficult to use in real-time critical scenarios. In this work, we propose a real-time purely data-driven, model-free approach for adaptive control, by online tuning low-level controller parameters. We base our algorithm on GoOSE, an algorithm for safe and sample-efficient Bayesian optimization, for handling performance and stability criteria. We introduce multiple computational and algorithmic modifications for computational efficiency and parallelization of optimization steps. We further evaluate the algorithm's performance on a real precision-motion system utilized in semiconductor industry applications by modifying the payload and reference stepsize and comparing it to an interpolated constrained optimization-based baseline approach.
There has been significant recent interest in the mechanics community to design structures that can either violate reciprocity, or exhibit elastic asymmetry or odd elasticity. While these properties are highly desirable to enable mechanical metamaterials to exhibit novel wave propagation phenomena, it remains an open question as to how to design passive structures that exhibit both significant non-reciprocity and elastic asymmetry. In this paper, we first define several design spaces for chiral metamaterials leveraging specific design parameters, including the ligament contact angles, the ligament shape, and circle radius. Having defined the design spaces, we then leverage machine learning approaches, and specifically Bayesian optimization, to determine optimally performing designs within each design space satisfying maximal non-reciprocity or stiffness asymmetry. Finally, we perform multi-objective optimization by determining the Pareto optimum and find chiral metamaterials that simultaneously exhibit high non-reciprocity and stiffness asymmetry. Our analysis of the underlying mechanisms reveals that chiral metamaterials that can display multiple different contact states under loading in different directions are able to simultaneously exhibit both high non-reciprocity and stiffness asymmetry. Overall, this work demonstrates the effectiveness of employing ML to bring insights to a novel domain with limited prior information, and more generally will pave the way for metamaterials with unique properties and functionality in directing and guiding mechanical wave energy.
The rise of electron microscopy has expanded our ability to acquire nanometer and atomically resolved images of complex materials. The resulting vast datasets are typically analyzed by human operators, an intrinsically challenging process due to the multiple possible analysis steps and the corresponding need to build and optimize complex analysis workflows. We present a methodology based on the concept of a Reward Function coupled with Bayesian Optimization, to optimize image analysis workflows dynamically. The Reward Function is engineered to closely align with the experimental objectives and broader context and is quantifiable upon completion of the analysis. Here, cross-section, high-angle annular dark field (HAADF) images of ion-irradiated $(Y, Dy)Ba_2Cu_3O_{7-\delta}$ thin-films were used as a model system. The reward functions were formed based on the expected materials density and atomic spacings and used to drive multi-objective optimization of the classical Laplacian-of-Gaussian (LoG) method. These results can be benchmarked against the DCNN segmentation. This optimized LoG* compares favorably against DCNN in the presence of the additional noise. We further extend the reward function approach towards the identification of partially-disordered regions, creating a physics-driven reward function and action space of high-dimensional clustering. We pose that with correct definition, the reward function approach allows real-time optimization of complex analysis workflows at much higher speeds and lower computational costs than classical DCNN-based inference, ensuring the attainment of results that are both precise and aligned with the human-defined objectives.
High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and composition spaces. In this study, we propose a high-throughput computational catalyst screening approach integrating density functional theory (DFT) and Bayesian Optimization (BO). Within the BO framework, we propose an uncertainty-aware atomistic machine learning model, UPNet, which enables automated representation learning directly from high-dimensional catalyst structures and achieves principled uncertainty quantification. Utilizing a constrained expected improvement acquisition function, our BO framework simultaneously considers multiple evaluation criteria. Using the proposed methods, we explore catalyst discovery for the CO2 reduction reaction. The results demonstrate that our approach achieves high prediction accuracy, facilitates interpretable feature extraction, and enables multicriteria design optimization, leading to significant reduction of computing power and time (10x reduction of required DFT calculations) in high-performance catalyst discovery.
Parallelisation in Bayesian optimisation is a common strategy but faces several challenges: the need for flexibility in acquisition functions and kernel choices, flexibility dealing with discrete and continuous variables simultaneously, model misspecification, and lastly fast massive parallelisation. To address these challenges, we introduce a versatile and modular framework for batch Bayesian optimisation via probabilistic lifting with kernel quadrature, called SOBER, which we present as a Python library based on GPyTorch/BoTorch. Our framework offers the following unique benefits: (1) Versatility in downstream tasks under a unified approach. (2) A gradient-free sampler, which does not require the gradient of acquisition functions, offering domain-agnostic sampling (e.g., discrete and mixed variables, non-Euclidean space). (3) Flexibility in domain prior distribution. (4) Adaptive batch size (autonomous determination of the optimal batch size). (5) Robustness against a misspecified reproducing kernel Hilbert space. (6) Natural stopping criterion.
Designing predictive controllers towards optimal closed-loop performance while maintaining safety and stability is challenging. This work explores closed-loop learning for predictive control parameters under imperfect information while considering closed-loop stability. We employ constrained Bayesian optimization to learn a model predictive controller's (MPC) cost function parametrized as a feedforward neural network, optimizing closed-loop behavior as well as minimizing model-plant mismatch. Doing so offers a high degree of freedom and, thus, the opportunity for efficient and global optimization towards the desired and optimal closed-loop behavior. We extend this framework by stability constraints on the learned controller parameters, exploiting the optimal value function of the underlying MPC as a Lyapunov candidate. The effectiveness of the proposed approach is underlined in simulations, highlighting its performance and safety capabilities.
Bayesian optimization (BO) algorithm is very popular for solving low-dimensional expensive optimization problems. Extending Bayesian optimization to high dimension is a meaningful but challenging task. One of the major challenges is that it is difficult to find good infill solutions as the acquisition functions are also high-dimensional. In this work, we propose the expected coordinate improvement (ECI) criterion for high-dimensional Bayesian optimization. The proposed ECI criterion measures the potential improvement we can get by moving the current best solution along one coordinate. The proposed approach selects the coordinate with the highest ECI value to refine in each iteration and covers all the coordinates gradually by iterating over the coordinates. The greatest advantage of the proposed ECI-BO (expected coordinate improvement based Bayesian optimization) algorithm over the standard BO algorithm is that the infill selection problem of the proposed algorithm is always a one-dimensional problem thus can be easily solved. Numerical experiments show that the proposed algorithm can achieve significantly better results than the standard BO algorithm and competitive results when compared with five state-of-the-art high-dimensional BOs. This work provides a simple but efficient approach for high-dimensional Bayesian optimization.
Bayesian optimization has been successfully applied throughout Chemical Engineering for the optimization of functions that are expensive-to-evaluate, or where gradients are not easily obtainable. However, domain experts often possess valuable physical insights that are overlooked in fully automated decision-making approaches, necessitating the inclusion of human input. In this article we re-introduce the human back into the data-driven decision making loop by outlining an approach for collaborative Bayesian optimization. Our methodology exploits the hypothesis that humans are more efficient at making discrete choices rather than continuous ones and enables experts to influence critical early decisions. We apply high-throughput (batch) Bayesian optimization alongside discrete decision theory to enable domain experts to influence the selection of experiments. At every iteration we apply a multi-objective approach that results in a set of alternate solutions that have both high utility and are reasonably distinct. The expert then selects the desired solution for evaluation from this set, allowing for the inclusion of expert knowledge and improving accountability, whilst maintaining the advantages of Bayesian optimization. We demonstrate our approach across a number of applied and numerical case studies including bioprocess optimization and reactor geometry design, demonstrating that even in the case of an uninformed practitioner our algorithm recovers the regret of standard Bayesian optimization. Through the inclusion of continuous expert opinion, our approach enables faster convergence, and improved accountability for Bayesian optimization in engineering systems.
Pre-processing whole slide images (WSIs) can impact classification performance. Our study shows that using fixed hyper-parameters for pre-processing out-of-domain WSIs can significantly degrade performance. Therefore, it is critical to search domain-specific hyper-parameters during inference. However, searching for an optimal parameter set is time-consuming. To overcome this, we propose BAHOP, a novel Similarity-based Basin Hopping optimization for fast parameter tuning to enhance inference performance on out-of-domain data. The proposed BAHOP achieves 5\% to 30\% improvement in accuracy with $\times5$ times faster on average.
Vector data management systems (VDMSs) have become an indispensable cornerstone in large-scale information retrieval and machine learning systems like large language models. To enhance the efficiency and flexibility of similarity search, VDMS exposes many tunable index parameters and system parameters for users to specify. However, due to the inherent characteristics of VDMS, automatic performance tuning for VDMS faces several critical challenges, which cannot be well addressed by the existing auto-tuning methods. In this paper, we introduce VDTuner, a learning-based automatic performance tuning framework for VDMS, leveraging multi-objective Bayesian optimization. VDTuner overcomes the challenges associated with VDMS by efficiently exploring a complex multi-dimensional parameter space without requiring any prior knowledge. Moreover, it is able to achieve a good balance between search speed and recall rate, delivering an optimal configuration. Extensive evaluations demonstrate that VDTuner can markedly improve VDMS performance (14.12% in search speed and 186.38% in recall rate) compared with default setting, and is more efficient compared with state-of-the-art baselines (up to 3.57 times faster in terms of tuning time). In addition, VDTuner is scalable to specific user preference and cost-aware optimization objective. VDTuner is available online at https://github.com/tiannuo-yang/VDTuner.
This study introduces an innovative Gaussian Process (GP) model utilizing an ensemble kernel that integrates Radial Basis Function (RBF), Rational Quadratic, and Mat\'ern kernels for product sales forecasting. By applying Bayesian optimization, we efficiently find the optimal weights for each kernel, enhancing the model's ability to handle complex sales data patterns. Our approach significantly outperforms traditional GP models, achieving a notable 98\% accuracy and superior performance across key metrics including Mean Squared Error (MSE), Mean Absolute Error (MAE), Root Mean Squared Error (RMSE), and Coefficient of Determination ($R^2$). This advancement underscores the effectiveness of ensemble kernels and Bayesian optimization in improving predictive accuracy, offering profound implications for machine learning applications in sales forecasting.
Tuning parameters in model predictive control (MPC) presents significant challenges, particularly when there is a notable discrepancy between the controller's predictions and the actual behavior of the closed-loop plant. This mismatch may stem from factors like substantial model-plant differences, limited prediction horizons that do not cover the entire time of interest, or unforeseen system disturbances. Such mismatches can jeopardize both performance and safety, including constraint satisfaction. Traditional methods address this issue by modifying the finite horizon cost function to better reflect the overall operational cost, learning parts of the prediction model from data, or implementing robust MPC strategies, which might be either computationally intensive or overly cautious. As an alternative, directly optimizing or learning the controller parameters to enhance closed-loop performance has been proposed. We apply Bayesian optimization for efficient learning of unknown model parameters and parameterized constraint backoff terms, aiming to improve closed-loop performance of battery fast charging. This approach establishes a hierarchical control framework where Bayesian optimization directly fine-tunes closed-loop behavior towards a global and long-term objective, while MPC handles lower-level, short-term control tasks. For lithium-ion battery fast charging, we show that the learning approach not only ensures safe operation but also maximizes closed-loop performance. This includes maintaining the battery's operation below its maximum terminal voltage and reducing charging times, all achieved using a standard nominal MPC model with a short horizon and notable initial model-plant mismatch.
SecureBoost is a tree-boosting algorithm that leverages homomorphic encryption (HE) to protect data privacy in vertical federated learning. SecureBoost and its variants have been widely adopted in fields such as finance and healthcare. However, the hyperparameters of SecureBoost are typically configured heuristically for optimizing model performance (i.e., utility) solely, assuming that privacy is secured. Our study found that SecureBoost and some of its variants are still vulnerable to label leakage. This vulnerability may lead the current heuristic hyperparameter configuration of SecureBoost to a suboptimal trade-off between utility, privacy, and efficiency, which are pivotal elements toward a trustworthy federated learning system. To address this issue, we propose the Constrained Multi-Objective SecureBoost (CMOSB) algorithm, which aims to approximate Pareto optimal solutions that each solution is a set of hyperparameters achieving an optimal trade-off between utility loss, training cost, and privacy leakage. We design measurements of the three objectives, including a novel label inference attack named instance clustering attack (ICA) to measure the privacy leakage of SecureBoost. Additionally, we provide two countermeasures against ICA. The experimental results demonstrate that the CMOSB yields superior hyperparameters over those optimized by grid search and Bayesian optimization regarding the trade-off between utility loss, training cost, and privacy leakage.
Operator learning is a rising field of scientific computing where inputs or outputs of a machine learning model are functions defined in infinite-dimensional spaces. In this paper, we introduce NEON (Neural Epistemic Operator Networks), an architecture for generating predictions with uncertainty using a single operator network backbone, which presents orders of magnitude less trainable parameters than deep ensembles of comparable performance. We showcase the utility of this method for sequential decision-making by examining the problem of composite Bayesian Optimization (BO), where we aim to optimize a function $f=g\circ h$, where $h:X\to C(\mathcal{Y},\mathbb{R}^{d_s})$ is an unknown map which outputs elements of a function space, and $g: C(\mathcal{Y},\mathbb{R}^{d_s})\to \mathbb{R}$ is a known and cheap-to-compute functional. By comparing our approach to other state-of-the-art methods on toy and real world scenarios, we demonstrate that NEON achieves state-of-the-art performance while requiring orders of magnitude less trainable parameters.
AutoMPC is a Python package that automates and optimizes data-driven model predictive control. However, it can be computationally expensive and unstable when exploring large search spaces using pure Bayesian Optimization (BO). To address these issues, this paper proposes to employ a meta-learning approach called Portfolio that improves AutoMPC's efficiency and stability by warmstarting BO. Portfolio optimizes initial designs for BO using a diverse set of configurations from previous tasks and stabilizes the tuning process by fixing initial configurations instead of selecting them randomly. Experimental results demonstrate that Portfolio outperforms the pure BO in finding desirable solutions for AutoMPC within limited computational resources on 11 nonlinear control simulation benchmarks and 1 physical underwater soft robot dataset.
Influence maximization (IM) is the problem of identifying a limited number of initial influential users within a social network to maximize the number of influenced users. However, previous research has mostly focused on individual information propagation, neglecting the simultaneous and interactive dissemination of multiple information items. In reality, when users encounter a piece of information, such as a smartphone product, they often associate it with related products in their minds, such as earphones or computers from the same brand. Additionally, information platforms frequently recommend related content to users, amplifying this cascading effect and leading to multiplex influence diffusion. This paper first formulates the Multiplex Influence Maximization (Multi-IM) problem using multiplex diffusion models with an information association mechanism. In this problem, the seed set is a combination of influential users and information. To effectively manage the combinatorial complexity, we propose Graph Bayesian Optimization for Multi-IM (GBIM). The multiplex diffusion process is thoroughly investigated using a highly effective global kernelized attention message-passing module. This module, in conjunction with Bayesian linear regression (BLR), produces a scalable surrogate model. A data acquisition module incorporating the exploration-exploitation trade-off is developed to optimize the seed set further. Extensive experiments on synthetic and real-world datasets have proven our proposed framework effective. The code is available at https://github.com/zirui-yuan/GBIM.
The rapid proliferation of large language models (LLMs) such as GPT-4 and Gemini underscores the intense demand for resources during their training processes, posing significant challenges due to substantial computational and environmental costs. To alleviate this issue, we propose checkpoint merging in pretraining LLM. This method utilizes LLM checkpoints with shared training trajectories, and is rooted in an extensive search space exploration for the best merging weight via Bayesian optimization. Through various experiments, we demonstrate that: (1) Our proposed methodology exhibits the capacity to augment pretraining, presenting an opportunity akin to obtaining substantial benefits at minimal cost; (2) Our proposed methodology, despite requiring a given held-out dataset, still demonstrates robust generalization capabilities across diverse domains, a pivotal aspect in pretraining.
Large Language Models (LLMs) like ChatGPT and GPT-4 are versatile and capable of addressing a diverse range of tasks. However, general LLMs, which are developed on open-domain data, may lack the domain-specific knowledge essential for tasks in vertical domains, such as legal, medical, etc. To address this issue, previous approaches either conduct continuous pre-training with domain-specific data or employ retrieval augmentation to support general LLMs. Unfortunately, these strategies are either cost-intensive or unreliable in practical applications. To this end, we present a novel framework named BLADE, which enhances Black-box LArge language models with small Domain-spEcific models. BLADE consists of a black-box LLM and a small domain-specific LM. The small LM preserves domain-specific knowledge and offers specialized insights, while the general LLM contributes robust language comprehension and reasoning capabilities. Specifically, our method involves three steps: 1) pre-training the small LM with domain-specific data, 2) fine-tuning this model using knowledge instruction data, and 3) joint Bayesian optimization of the general LLM and the small LM. Extensive experiments conducted on public legal and medical benchmarks reveal that BLADE significantly outperforms existing approaches. This shows the potential of BLADE as an effective and cost-efficient solution in adapting general LLMs for vertical domains.
Optimal experimental design (OED) provides a systematic approach to quantify and maximize the value of experimental data. Under a Bayesian approach, conventional OED maximizes the expected information gain (EIG) on model parameters. However, we are often interested in not the parameters themselves, but predictive quantities of interest (QoIs) that depend on the parameters in a nonlinear manner. We present a computational framework of predictive goal-oriented OED (GO-OED) suitable for nonlinear observation and prediction models, which seeks the experimental design providing the greatest EIG on the QoIs. In particular, we propose a nested Monte Carlo estimator for the QoI EIG, featuring Markov chain Monte Carlo for posterior sampling and kernel density estimation for evaluating the posterior-predictive density and its Kullback-Leibler divergence from the prior-predictive. The GO-OED design is then found by maximizing the EIG over the design space using Bayesian optimization. We demonstrate the effectiveness of the overall nonlinear GO-OED method, and illustrate its differences versus conventional non-GO-OED, through various test problems and an application of sensor placement for source inversion in a convection-diffusion field.
Due to the significance of its various applications, source localization has garnered considerable attention as one of the most important means to confront diffusion hazards. Multi-source localization from a single-snapshot observation is especially relevant due to its prevalence. However, the inherent complexities of this problem, such as limited information, interactions among sources, and dependence on diffusion models, pose challenges to resolution. Current methods typically utilize heuristics and greedy selection, and they are usually bonded with one diffusion model. Consequently, their effectiveness is constrained. To address these limitations, we propose a simulation-based method termed BOSouL. Bayesian optimization (BO) is adopted to approximate the results for its sample efficiency. A surrogate function models uncertainty from the limited information. It takes sets of nodes as the input instead of individual nodes. BOSouL can incorporate any diffusion model in the data acquisition process through simulations. Empirical studies demonstrate that its performance is robust across graph structures and diffusion models. The code is available at https://github.com/XGraph-Team/BOSouL.