The integration of IoT-controllable devices in power systems (such as smart electric vehicle charging stations, heat pumps, etc.), despite their benefits, raises novel cybersecurity concerns. Vulnerabilities in these devices can be leveraged to launch load-altering attacks (LAAs) that can potentially compromise the safety of power systems. In this paper, we analyze the impact of LAAs on the voltage profile of distribution networks (DNs). We first derive closed-form expressions to quantify the attacks' impact. Using the insights derived from this analysis, we then propose a reactive defense method to mitigate LAAs based on reconfiguring the DNs. We also study optimal defense strategies that are robust to LAAs by exploiting non-cooperative sequential game theory. The proposed solution takes into account the potential uncertainties in the attack localization. Furthermore, we propose a Bayesian optimization (BO) approach to compute the equilibrium of the game, which reduces the computational burden. Our results show that attacks launched on the deepest nodes in the DN have the most detrimental effect on the grid voltage profile. Furthermore, the proposed game-theoretic strategy successfully mitigates the effect of the attack while ensuring minimum system reconfiguration.
Deterministic policies are often preferred over stochastic ones when implemented on physical systems. They can prevent erratic and harmful behaviors while being easier to implement and interpret. However, in practice, exploration is largely performed by stochastic policies. First-order Bayesian Optimization (BO) methods offer a principled way of performing exploration using deterministic policies. This is done through a learned probabilistic model of the objective function and its gradient. Nonetheless, such approaches treat policy search as a black-box problem, and thus, neglect the reinforcement learning nature of the problem. In this work, we leverage the performance difference lemma to introduce a novel mean function for the probabilistic model. This results in augmenting BO methods with the action-value function. Hence, we call our method Augmented Bayesian Search~(ABS). Interestingly, this new mean function enhances the posterior gradient with the deterministic policy gradient, effectively bridging the gap between BO and policy gradient methods. The resulting algorithm combines the convenience of the direct policy search with the scalability of reinforcement learning. We validate ABS on high-dimensional locomotion problems and demonstrate competitive performance compared to existing direct policy search schemes.
Bayesian optimization (BO) is an efficient framework for optimization of black-box objectives when function evaluations are costly and gradient information is not easily accessible. BO has been successfully applied to automate the task of hyperparameter optimization (HPO) in machine learning (ML) models with the primary objective of optimizing predictive performance on held-out data. In recent years, however, with ever-growing model sizes, the energy cost associated with model training has become an important factor for ML applications. Here we evaluate Constrained Bayesian Optimization (CBO) with the primary objective of minimizing energy consumption and subject to the constraint that the generalization performance is above some threshold. We evaluate our approach on regression and classification tasks and demonstrate that CBO achieves lower energy consumption without compromising the predictive performance of ML models.
Tree search algorithms such as greedy and beam search are the standard when it comes to finding sequences of maximum likelihood in the decoding processes of large language models (LLMs). However, they are myopic since they do not take the complete root-to-leaf path into account. Moreover, they are agnostic to prior knowledge available about the process: For example, it does not consider that the objective being maximized is a probability and thereby has specific properties like being bound in the unit interval. Taking a probabilistic approach, we define prior beliefs over LLMs' transition probabilities and obtain posterior beliefs over the most promising paths in each iteration. These beliefs are useful for defining a sample-based, non-myopic acquisition function that allows for a more data-efficient exploration scheme than standard search algorithms on LLMs. Crucially, unlike expensive simulation-based non-myopic methods like the Monte Carlo tree search, our method only requires samples from the beliefs. Our formulation thus views LLM decoding as Bayesian optimization on trees. We discuss how to select the prior and the acquisition function, and demonstrate in experiments with various LLMs that our method achieves higher efficiency than recent baselines: Our method achieves the same or a higher likelihood while expanding fewer nodes.
Alzheimer Disease poses a significant challenge, necessitating early detection for effective intervention. MRI is a key neuroimaging tool due to its ease of use and cost effectiveness. This study analyzes machine learning methods for MRI based biomarker selection and classification to distinguish between healthy controls and those who develop mild cognitive impairment within five years. Using 3 Tesla MRI data from ADNI and OASIS 3, we applied various machine learning techniques, including MATLAB Classification Learner app, nested cross validation, and Bayesian optimization. Data harmonization with polynomial regression improved performance. Consistent features identified were the entorhinal, hippocampus, lateral ventricle, and lateral orbitofrontal regions. For balanced ADNI data, Naive Bayes with z score harmonization performed best. For balanced OASIS 3, SVM with z score correction excelled. In imbalanced data, RUSBoost showed strong performance on ADNI and OASIS 3. Z score harmonization highlighted the potential of a semi automatic pipeline for early AD detection using MRI.
In this work, we introduce an open-source integrated CAD-CFD tool, Anvil, which combines FreeCAD for CAD modeling and OpenFOAM for CFD analysis, along with an AI-based optimization method (Bayesian optimization) and other sampling algorithms. Anvil serves as a scientific machine learning tool for shape optimization in three modes: data generation, CFD evaluation, and shape optimization. In data generation mode, it automatically runs CFD evaluations and generates data for training a surrogate model. In optimization mode, it searches for the optimal design under given requirements and optimization metrics. In CFD mode, a single CAD file can be evaluated with a single OpenFOAM run. To use Anvil, experimenters provide a JSON configuration file and a parametric CAD seed design. Anvil can be used to study solid-fluid dynamics for any subsonic flow conditions and has been demonstrated in various simulation and optimization use cases. The open-source code for the tool, installation process, artifacts (such as CAD seed designs and example STL models), experimentation results, and detailed documentation can be found at \url{https://github.com/symbench/Anvil}.
Terrain Classification is an essential task in space exploration, where unpredictable environments are difficult to observe using only exteroceptive sensors such as vision. Implementing Neural Network classifiers can have high performance but can be deemed untrustworthy as they lack transparency, which makes them unreliable for taking high-stakes decisions during mission planning. We address this by proposing Neural Networks with Uncertainty Quantification in Terrain Classification. We enable our Neural Networks with Monte Carlo Dropout, DropConnect, and Flipout in time series-capable architectures using only proprioceptive data as input. We use Bayesian Optimization with Hyperband for efficient hyperparameter optimization to find optimal models for trustworthy terrain classification.
In this paper, we introduce a novel approach for addressing the multi-objective optimization problem in large language model merging via black-box multi-objective optimization algorithms. The goal of model merging is to combine multiple models, each excelling in different tasks, into a single model that outperforms any of the individual source models. However, model merging faces two significant challenges: First, existing methods rely heavily on human knowledge or intuition. Second, it's difficult to obtain the great model merging configuration in limited evaluations. To address these challenges, we formalize model merging as a multi-objective optimization problem and propose an automated optimization approach named MM-MO. This method leverages multi-objective optimization algorithms to autonomously search for optimal merging configurations across various tasks, alleviating the need for human intervention. In MM-MO, a weak-to-strong method is employed to enhance the acquisition function, allowing previously evaluated superior configurations to guide the search for new ones. Meanwhile, Fisher information is applied to screen these configurations, increasing the possibility of identifying high-quality merging configuration. Additionally, we designed a sparsity metric as an additional optimization objective to enhance the model's generalization performance across different tasks. We conducted comprehensive experiments with other mainstream model merging methods, demonstrating that the proposed MM-MO algorithm is competitive and effective in achieving high-quality model merging.
Bayesian optimization is a technique for efficiently optimizing unknown functions in a black-box manner. To handle practical settings where gathering data requires use of finite resources, it is desirable to explicitly incorporate function evaluation costs into Bayesian optimization policies. To understand how to do so, we develop a previously-unexplored connection between cost-aware Bayesian optimization and the Pandora's Box problem, a decision problem from economics. The Pandora's Box problem admits a Bayesian-optimal solution based on an expression called the Gittins index, which can be reinterpreted as an acquisition function. We study the use of this acquisition function for cost-aware Bayesian optimization, and demonstrate empirically that it performs well, particularly in medium-high dimensions. We further show that this performance carries over to classical Bayesian optimization without explicit evaluation costs. Our work constitutes a first step towards integrating techniques from Gittins index theory into Bayesian optimization.
Open-loop control of laser powder bed fusion (LPBF) additive manufacturing (AM) has enabled the production of complex, high-criticality parts for various industries. This method relies on static parameter sets from extensive experimentation and simulations, hoping they remain stable and defect-free in production. Closed-loop control of LPBF can further enhance process stability and reduce defects despite complex thermal histories, process noise, hardware drift, and unexpected perturbations. Controller performance depends on parameter tuning, traditionally a manual, expertise-driven process with no guarantee of optimal performance and limited transferability between systems. This study proposes Bayesian Optimization (BO) to automate in-layer controller tuning by leveraging LPBF's layer-to-layer repetitive nature. Two approaches are introduced: online tuning, adjusting parameters iteratively during the process, and offline tuning, conducted in a setup such as laser exposures on a bare metal plate. These methods are experimentally implemented on an in-layer PI controller, and the performance is investigated on two wedge geometries prone to overheating. Results show that BO effectively tunes controllers using either method, significantly reducing overheating in controlled wedge specimens compared to uncontrolled ones. This study presents the first printed parts controlled by an in-layer controller subjected to microstructural analysis. Findings reveal partial presence of lack-of-fusion porosities due to insufficient laser power assigned by the controller, highlighting a significant challenge for utilizing laser power controllers. In summary, BO presents a promising method for automatic in-layer controller tuning in LPBF, enhancing control precision and mitigating overheating in production parts.
Analog circuit design requires substantial human expertise and involvement, which is a significant roadblock to design productivity. Bayesian Optimization (BO), a popular machine learning based optimization strategy, has been leveraged to automate analog design given its applicability across various circuit topologies and technologies. Traditional BO methods employ black box Gaussian Process surrogate models and optimized labeled data queries to find optimization solutions by trading off between exploration and exploitation. However, the search for the optimal design solution in BO can be expensive from both a computational and data usage point of view, particularly for high dimensional optimization problems. This paper presents ADO-LLM, the first work integrating large language models (LLMs) with Bayesian Optimization for analog design optimization. ADO-LLM leverages the LLM's ability to infuse domain knowledge to rapidly generate viable design points to remedy BO's inefficiency in finding high value design areas specifically under the limited design space coverage of the BO's probabilistic surrogate model. In the meantime, sampling of design points evaluated in the iterative BO process provides quality demonstrations for the LLM to generate high quality design points while leveraging infused broad design knowledge. Furthermore, the diversity brought by BO's exploration enriches the contextual understanding of the LLM and allows it to more broadly search in the design space and prevent repetitive and redundant suggestions. We evaluate the proposed framework on two different types of analog circuits and demonstrate notable improvements in design efficiency and effectiveness.
Bayesian optimization is a powerful method for automating tuning of compilers. The complex landscape of autotuning provides a myriad of rarely considered structural challenges for black-box optimizers, and the lack of standardized benchmarks has limited the study of Bayesian optimization within the domain. To address this, we present CATBench, a comprehensive benchmarking suite that captures the complexities of compiler autotuning, ranging from discrete, conditional, and permutation parameter types to known and unknown binary constraints, as well as both multi-fidelity and multi-objective evaluations. The benchmarks in CATBench span a range of machine learning-oriented computations, from tensor algebra to image processing and clustering, and uses state-of-the-art compilers, such as TACO and RISE/ELEVATE. CATBench offers a unified interface for evaluating Bayesian optimization algorithms, promoting reproducibility and innovation through an easy-to-use, fully containerized setup of both surrogate and real-world compiler optimization tasks. We validate CATBench on several state-of-the-art algorithms, revealing their strengths and weaknesses and demonstrating the suite's potential for advancing both Bayesian optimization and compiler autotuning research.
In this paper, we propose a scalable community detection algorithm using hypergraph modularity function, h-Louvain. It is an adaptation of the classical Louvain algorithm in the context of hypergraphs. We observe that a direct application of the Louvain algorithm to optimize the hypergraph modularity function often fails to find meaningful communities. We propose a solution to this issue by adjusting the initial stage of the algorithm via carefully and dynamically tuned linear combination of the graph modularity function of the corresponding two-section graph and the desired hypergraph modularity function. The process is guided by Bayesian optimization of the hyper-parameters of the proposed procedure. Various experiments on synthetic as well as real-world networks are performed showing that this process yields improved results in various regimes.
DESI is a groundbreaking international project to observe more than 40 million quasars and galaxies over a 5-year period to create a 3D map of the sky. This map will enable us to probe multiple aspects of cosmology, from dark energy to neutrino mass. We are focusing here on one type of object observed by DESI, the Lyman Break Galaxies (LBGs). The aim is to use their spectra to determine whether they are indeed LBGs, and if so, to determine their distance from the Earth using a phenomenon called redshift. This will enable us to place these galaxies on the DESI 3D map. The aim is therefore to develop a convolutional neural network (CNN) inspired by QuasarNET (See arXiv:1808.09955), performing simultaneously a classification (LBG type or not) and a regression task (determine the redshift of the LBGs). Initially, data augmentation techniques such as shifting the spectra in wavelengths, adding noise to the spectra, or adding synthetic spectra were used to increase the model training dataset from 3,019 data to over 66,000. In a second phase, modifications to the QuasarNET architecture, notably through transfer learning and hyperparameter tuning with Bayesian optimization, boosted model performance. Gains of up to 26% were achieved on the Purity/Efficiency curve, which is used to evaluate model performance, particularly in areas with interesting redshifts, at low (around 2) and high (around 4) redshifts. The best model obtained an average score of 94%, compared with 75% for the initial model.
Asynchronous Bayesian optimization is a recently implemented technique that allows for parallel operation of experimental systems and disjointed workflows. Contrasting with serial Bayesian optimization which individually selects experiments one at a time after conducting a measurement for each experiment, asynchronous policies sequentially assign multiple experiments before measurements can be taken and evaluate new measurements continuously as they are made available. This technique allows for faster data generation and therefore faster optimization of an experimental space. This work extends the capabilities of asynchronous optimization methods beyond prior studies by evaluating four additional policies that incorporate pessimistic predictions in the training data set. Combined with a conventional policy that uses model predictions, the five total policies were evaluated in a simulated environment and benchmarked with serial sampling. Under some conditions and parameter space dimensionalities, the pessimistic prediction asynchronous policy reached optimum experimental conditions in significantly fewer experiments than equivalent serial policies and proved to be less susceptible to convergence onto local optima at higher dimensions. Without accounting for the faster sampling rate, the pessimistic asynchronous algorithm presented in this work could result in more efficient algorithm driven optimization of high-cost experimental spaces. Accounting for sampling rate, the presented asynchronous algorithm could allow for faster optimization in experimental spaces where multiple experiments can be run before results are collected.
Preferential Bayesian optimization (PBO) is a framework for optimizing a decision-maker's latent preferences over available design choices. While preferences often involve multiple conflicting objectives, existing work in PBO assumes that preferences can be encoded by a single objective function. For example, in robotic assistive devices, technicians often attempt to maximize user comfort while simultaneously minimizing mechanical energy consumption for longer battery life. Similarly, in autonomous driving policy design, decision-makers wish to understand the trade-offs between multiple safety and performance attributes before committing to a policy. To address this gap, we propose the first framework for PBO with multiple objectives. Within this framework, we present dueling scalarized Thompson sampling (DSTS), a multi-objective generalization of the popular dueling Thompson algorithm, which may be of interest beyond the PBO setting. We evaluate DSTS across four synthetic test functions and two simulated exoskeleton personalization and driving policy design tasks, showing that it outperforms several benchmarks. Finally, we prove that DSTS is asymptotically consistent. As a direct consequence, this result provides, to our knowledge, the first convergence guarantee for dueling Thompson sampling in the PBO setting.
Bayesian optimization (BO) has emerged as a powerful tool for navigating complex search spaces, showcasing practical applications in the fields of science and engineering.However, since it typically relies on a surrogate model to approximate the objective function, BO grapples with heightened computational costs that tend to escalate as the number of parameters and experiments grows. Several methods such as parallelization, surrogate model approximations, and memory pruning have been proposed to cut down computing time, but they all fall short of resolving the core issue behind BO's curse of dimensionality. In this paper, a 1D reparametrization trick is proposed to break this curse and sustain linear time complexity for BO in high-dimensional landscapes. This fast and scalable approach named SCORE can successfully find the global minimum of needle-in-a-haystack optimization functions and fit real-world data without the high-performance computing resources typically required by state-of-the-art techniques.
A wide range of machine learning algorithms iteratively add data to the training sample. Examples include semi-supervised learning, active learning, multi-armed bandits, and Bayesian optimization. We embed this kind of data addition into decision theory by framing data selection as a decision problem. This paves the way for finding Bayes-optimal selections of data. For the illustrative case of self-training in semi-supervised learning, we derive the respective Bayes criterion. We further show that deploying this criterion mitigates the issue of confirmation bias by empirically assessing our method for generalized linear models, semi-parametric generalized additive models, and Bayesian neural networks on simulated and real-world data.
Bifurcations mark qualitative changes of long-term behavior in dynamical systems and can often signal sudden ("hard") transitions or catastrophic events (divergences). Accurately locating them is critical not just for deeper understanding of observed dynamic behavior, but also for designing efficient interventions. When the dynamical system at hand is complex, possibly noisy, and expensive to sample, standard (e.g. continuation based) numerical methods may become impractical. We propose an active learning framework, where Bayesian Optimization is leveraged to discover saddle-node or Hopf bifurcations, from a judiciously chosen small number of vector field observations. Such an approach becomes especially attractive in systems whose state x parameter space exploration is resource-limited. It also naturally provides a framework for uncertainty quantification (aleatoric and epistemic), useful in systems with inherent stochasticity.
Causal discovery is crucial for understanding complex systems and informing decisions. While observational data can uncover causal relationships under certain assumptions, it often falls short, making active interventions necessary. Current methods, such as Bayesian and graph-theoretical approaches, do not prioritize decision-making and often rely on ideal conditions or information gain, which is not directly related to hypothesis testing. We propose a novel Bayesian optimization-based method inspired by Bayes factors that aims to maximize the probability of obtaining decisive and correct evidence. Our approach uses observational data to estimate causal models under different hypotheses, evaluates potential interventions pre-experimentally, and iteratively updates priors to refine interventions. We demonstrate the effectiveness of our method through various experiments. Our contributions provide a robust framework for efficient causal discovery through active interventions, enhancing the practical application of theoretical advancements.