The design of food diets in the context of animal nutrition is a complex problem that aims to develop cost-effective formulations while balancing minimum nutritional content. Traditional approaches based on theoretical models of metabolic responses and concentrations of digestible energy in raw materials face limitations in incorporating zootechnical or environmental variables affecting the performance of animals and including multiple objectives aligned with sustainable development policies. Recently, multi-objective Bayesian optimization has been proposed as a promising heuristic alternative able to deal with the combination of multiple sources of information, multiple and diverse objectives, and with an intrinsic capacity to deal with uncertainty in the measurements that could be related to variability in the nutritional content of raw materials. However, Bayesian optimization encounters difficulties in high-dimensional search spaces, leading to exploration predominantly at the boundaries. This work analyses a strategy to split the search space into regions that provide local candidates termed multi-objective regionalized Bayesian optimization as an alternative to improve the quality of the Pareto set and Pareto front approximation provided by BO in the context of swine diet design. Results indicate that this regionalized approach produces more diverse non-dominated solutions compared to the standard multi-objective Bayesian optimization. Besides, the regionalized strategy was four times more effective in finding solutions that outperform those identified by a stochastic programming approach referenced in the literature. Experiments using batches of query candidate solutions per iteration show that the optimization process can also be accelerated without compromising the quality of the Pareto set approximation during the initial, most critical phase of optimization.
Testing controllers in safety-critical systems is vital for ensuring their safety and preventing failures. In this paper, we address the falsification problem within learning-based closed-loop control systems through simulation. This problem involves the identification of counterexamples that violate system safety requirements and can be formulated as an optimization task based on these requirements. Using full-fidelity simulator data in this optimization problem can be computationally expensive. To improve efficiency, we propose a multi-fidelity Bayesian optimization falsification framework that harnesses simulators with varying levels of accuracy. Our proposed framework can transition between different simulators and establish meaningful relationships between them. Through multi-fidelity Bayesian optimization, we determine both the optimal system input likely to be a counterexample and the appropriate fidelity level for assessment. We evaluated our approach across various Gym environments, each featuring different levels of fidelity. Our experiments demonstrate that multi-fidelity Bayesian optimization is more computationally efficient than full-fidelity Bayesian optimization and other baseline methods in detecting counterexamples. A Python implementation of the algorithm is available at https://github.com/SAILRIT/MFBO_Falsification.
Multi fidelity Bayesian optimization (MFBO) leverages experimental and or computational data of varying quality and resource cost to optimize towards desired maxima cost effectively. This approach is particularly attractive for chemical discovery due to MFBO's ability to integrate diverse data sources. Here, we investigate the application of MFBO to accelerate the identification of promising molecules or materials. We specifically analyze the conditions under which lower fidelity data can enhance performance compared to single-fidelity problem formulations. We address two key challenges, selecting the optimal acquisition function, understanding the impact of cost, and data fidelity correlation. We then discuss how to assess the effectiveness of MFBO for chemical discovery.
Bayesian optimization (BO) is a powerful approach to sample-efficient optimization of black-box functions. However, in settings with very few function evaluations, a successful application of BO may require transferring information from historical experiments. These related experiments may not have exactly the same tunable parameters (search spaces), motivating the need for BO with transfer learning for heterogeneous search spaces. In this paper, we propose two methods for this setting. The first approach leverages a Gaussian process (GP) model with a conditional kernel to transfer information between different search spaces. Our second approach treats the missing parameters as hyperparameters of the GP model that can be inferred jointly with the other GP hyperparameters or set to fixed values. We show that these two methods perform well on several benchmark problems.
The rapid evolution of mobile networks from 5G to 6G has necessitated the development of autonomous network management systems, such as Zero-Touch Networks (ZTNs). However, the increased complexity and automation of these networks have also escalated cybersecurity risks. Existing Intrusion Detection Systems (IDSs) leveraging traditional Machine Learning (ML) techniques have shown effectiveness in mitigating these risks, but they often require extensive manual effort and expert knowledge. To address these challenges, this paper proposes an Automated Machine Learning (AutoML)-based autonomous IDS framework towards achieving autonomous cybersecurity for next-generation networks. To achieve autonomous intrusion detection, the proposed AutoML framework automates all critical procedures of the data analytics pipeline, including data pre-processing, feature engineering, model selection, hyperparameter tuning, and model ensemble. Specifically, it utilizes a Tabular Variational Auto-Encoder (TVAE) method for automated data balancing, tree-based ML models for automated feature selection and base model learning, Bayesian Optimization (BO) for hyperparameter optimization, and a novel Optimized Confidence-based Stacking Ensemble (OCSE) method for automated model ensemble. The proposed AutoML-based IDS was evaluated on two public benchmark network security datasets, CICIDS2017 and 5G-NIDD, and demonstrated improved performance compared to state-of-the-art cybersecurity methods. This research marks a significant step towards fully autonomous cybersecurity in next-generation networks, potentially revolutionizing network security applications.
Training Single-Image Super-Resolution (SISR) models using pixel-based regression losses can achieve high distortion metrics scores (e.g., PSNR and SSIM), but often results in blurry images due to insufficient recovery of high-frequency details. Conversely, using GAN or perceptual losses can produce sharp images with high perceptual metric scores (e.g., LPIPS), but may introduce artifacts and incorrect textures. Balancing these two types of losses can help achieve a trade-off between distortion and perception, but the challenge lies in tuning the loss function weights. To address this issue, we propose a novel method that incorporates Multi-Objective Optimization (MOO) into the training process of SISR models to balance perceptual quality and distortion. We conceptualize the relationship between loss weights and image quality assessment (IQA) metrics as black-box objective functions to be optimized within our Multi-Objective Bayesian Optimization Super-Resolution (MOBOSR) framework. This approach automates the hyperparameter tuning process, reduces overall computational cost, and enables the use of numerous loss functions simultaneously. Extensive experiments demonstrate that MOBOSR outperforms state-of-the-art methods in terms of both perceptual quality and distortion, significantly advancing the perception-distortion Pareto frontier. Our work points towards a new direction for future research on balancing perceptual quality and fidelity in nearly all image restoration tasks. The source code and pretrained models are available at: https://github.com/ZhuKeven/MOBOSR.
Training social event detection models through federated learning (FedSED) aims to improve participants' performance on the task. However, existing federated learning paradigms are inadequate for achieving FedSED's objective and exhibit limitations in handling the inherent heterogeneity in social data. This paper proposes a personalized federated learning framework with a dual aggregation mechanism for social event detection, namely DAMe. We present a novel local aggregation strategy utilizing Bayesian optimization to incorporate global knowledge while retaining local characteristics. Moreover, we introduce a global aggregation strategy to provide clients with maximum external knowledge of their preferences. In addition, we incorporate a global-local event-centric constraint to prevent local overfitting and ``client-drift''. Experiments within a realistic simulation of a natural federated setting, utilizing six social event datasets spanning six languages and two social media platforms, along with an ablation study, have demonstrated the effectiveness of the proposed framework. Further robustness analyses have shown that DAMe is resistant to injection attacks.
Skeletal sequences, as well-structured representations of human behaviors, play a vital role in Human Activity Recognition (HAR). The transferability of adversarial skeletal sequences enables attacks in real-world HAR scenarios, such as autonomous driving, intelligent surveillance, and human-computer interactions. However, most existing skeleton-based HAR (S-HAR) attacks are primarily designed for white-box scenarios and exhibit weak adversarial transferability. Therefore, they cannot be considered true transfer-based S-HAR attacks. More importantly, the reason for this failure remains unclear. In this paper, we study this phenomenon through the lens of loss surface, and find that its sharpness contributes to the weak transferability in S-HAR. Inspired by this observation, we assume and empirically validate that smoothening the rugged loss landscape could potentially improve adversarial transferability in S-HAR. To this end, we propose the first \textbf{T}ransfer-based \textbf{A}ttack on \textbf{S}keletal \textbf{A}ction \textbf{R}ecognition, TASAR. TASAR explores the smoothed model posterior without requiring surrogate re-training, which is achieved by a new post-train Dual Bayesian optimization strategy. Furthermore, unlike previous transfer-based attacks that treat each frame independently and overlook temporal coherence within sequences, TASAR incorporates motion dynamics into the Bayesian attack gradient, effectively disrupting the spatial-temporal coherence of S-HARs. To exhaustively evaluate the effectiveness of existing methods and our method, we build the first large-scale robust S-HAR benchmark, comprising 7 S-HAR models, 10 attack methods, 3 S-HAR datasets and 2 defense methods. Extensive results demonstrate the superiority of TASAR. Our benchmark enables easy comparisons for future studies, with the code available in the supplementary material.
The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often struggle with the formidable task of navigating the vast potential energy surface, especially in high-dimensional spaces with numerous local minima. Recent advancements in machine learning-driven surrogate models offer a promising avenue for alleviating this computational burden. In this study, we propose a novel approach that combines the strengths of universal machine learning potentials with a Bayesian approach using Gaussian processes. By using the machine learning potentials as priors for the Gaussian process, the Gaussian process has to learn only the difference between the machine learning potential and the target energy surface calculated for example by density functional theory. This turns out to improve the speed by which the global optimal structure is identified across diverse systems for a well-behaved machine learning potential. The approach is tested on periodic bulk materials, surface structures, and a cluster.
Forecasting in probabilistic time series is a complex endeavor that extends beyond predicting future values to also quantifying the uncertainty inherent in these predictions. Gaussian process regression stands out as a Bayesian machine learning technique adept at addressing this multifaceted challenge. This paper introduces a novel approach that blends the robustness of this Bayesian technique with the nuanced insights provided by the kernel perspective on quantum models, aimed at advancing quantum kernelized probabilistic forecasting. We incorporate a quantum feature map inspired by Ising interactions and demonstrate its effectiveness in capturing the temporal dependencies critical for precise forecasting. The optimization of our model's hyperparameters circumvents the need for computationally intensive gradient descent by employing gradient-free Bayesian optimization. Comparative benchmarks against established classical kernel models are provided, affirming that our quantum-enhanced approach achieves competitive performance.
Google Vizier has performed millions of optimizations and accelerated numerous research and production systems at Google, demonstrating the success of Bayesian optimization as a large-scale service. Over multiple years, its algorithm has been improved considerably, through the collective experiences of numerous research efforts and user feedback. In this technical report, we discuss the implementation details and design choices of the current default algorithm provided by Open Source Vizier. Our experiments on standardized benchmarks reveal its robustness and versatility against well-established industry baselines on multiple practical modes.
Our open-source Python package BoFire combines Bayesian Optimization (BO) with other design of experiments (DoE) strategies focusing on developing and optimizing new chemistry. Previous BO implementations, for example as they exist in the literature or software, require substantial adaptation for effective real-world deployment in chemical industry. BoFire provides a rich feature-set with extensive configurability and realizes our vision of fast-tracking research contributions into industrial use via maintainable open-source software. Owing to quality-of-life features like JSON-serializability of problem formulations, BoFire enables seamless integration of BO into RESTful APIs, a common architecture component for both self-driving laboratories and human-in-the-loop setups. This paper discusses the differences between BoFire and other BO implementations and outlines ways that BO research needs to be adapted for real-world use in a chemistry setting.
Graph Neural Networks (GNNs) are important across different domains, such as social network analysis and recommendation systems, due to their ability to model complex relational data. This paper introduces subgraph queries as a new task for deep graph learning. Unlike traditional graph prediction tasks that focus on individual components like link prediction or node classification, subgraph queries jointly predict the components of a target subgraph based on evidence that is represented by an observed subgraph. For instance, a subgraph query can predict a set of target links and/or node labels. To answer subgraph queries, we utilize a probabilistic deep Graph Generative Model. Specifically, we inductively train a Variational Graph Auto-Encoder (VGAE) model, augmented to represent a joint distribution over links, node features and labels. Bayesian optimization is used to tune a weighting for the relative importance of links, node features and labels in a specific domain. We describe a deterministic and a sampling-based inference method for estimating subgraph probabilities from the VGAE generative graph distribution, without retraining, in zero-shot fashion. For evaluation, we apply the inference methods on a range of subgraph queries on six benchmark datasets. We find that inference from a model achieves superior predictive performance, surpassing independent prediction baselines with improvements in AUC scores ranging from 0.06 to 0.2 points, depending on the dataset.
Deep reinforcement learning (RL) is a powerful approach to complex decision making. However, one issue that limits its practical application is its brittleness, sometimes failing to train in the presence of small changes in the environment. Motivated by the success of zero-shot transfer-where pre-trained models perform well on related tasks-we consider the problem of selecting a good set of training tasks to maximize generalization performance across a range of tasks. Given the high cost of training, it is critical to select training tasks strategically, but not well understood how to do so. We hence introduce Model-Based Transfer Learning (MBTL), which layers on top of existing RL methods to effectively solve contextual RL problems. MBTL models the generalization performance in two parts: 1) the performance set point, modeled using Gaussian processes, and 2) performance loss (generalization gap), modeled as a linear function of contextual similarity. MBTL combines these two pieces of information within a Bayesian optimization (BO) framework to strategically select training tasks. We show theoretically that the method exhibits sublinear regret in the number of training tasks and discuss conditions to further tighten regret bounds. We experimentally validate our methods using urban traffic and standard continuous control benchmarks. The experimental results suggest that MBTL can achieve up to 43x improved sample efficiency compared with canonical independent training and multi-task training. Further experiments demonstrate the efficacy of BO and the insensitivity to the underlying RL algorithm and hyperparameters. This work lays the foundations for investigating explicit modeling of generalization, thereby enabling principled yet effective methods for contextual RL.
The optimization of yields in multi-reactor systems, which are advanced tools in heterogeneous catalysis research, presents a significant challenge due to hierarchical technical constraints. To this respect, this work introduces a novel approach called process-constrained batch Bayesian optimization via Thompson sampling (pc-BO-TS) and its generalized hierarchical extension (hpc-BO-TS). This method, tailored for the efficiency demands in multi-reactor systems, integrates experimental constraints and balances between exploration and exploitation in a sequential batch optimization strategy. It offers an improvement over other Bayesian optimization methods. The performance of pc-BO-TS and hpc-BO-TS is validated in synthetic cases as well as in a realistic scenario based on data obtained from high-throughput experiments done on a multi-reactor system available in the REALCAT platform. The proposed methods often outperform other sequential Bayesian optimizations and existing process-constrained batch Bayesian optimization methods. This work proposes a novel approach to optimize the yield of a reaction in a multi-reactor system, marking a significant step forward in digital catalysis and generally in optimization methods for chemical engineering.
This work presents a novel and effective method for fitting multidimensional ellipsoids to scattered data in the contamination of noise and outliers. We approach the problem as a Bayesian parameter estimate process and maximize the posterior probability of a certain ellipsoidal solution given the data. We establish a more robust correlation between these points based on the predictive distribution within the Bayesian framework. We incorporate a uniform prior distribution to constrain the search for primitive parameters within an ellipsoidal domain, ensuring ellipsoid-specific results regardless of inputs. We then establish the connection between measurement point and model data via Bayes' rule to enhance the method's robustness against noise. Due to independent of spatial dimensions, the proposed method not only delivers high-quality fittings to challenging elongated ellipsoids but also generalizes well to multidimensional spaces. To address outlier disturbances, often overlooked by previous approaches, we further introduce a uniform distribution on top of the predictive distribution to significantly enhance the algorithm's robustness against outliers. We introduce an {\epsilon}-accelerated technique to expedite the convergence of EM considerably. To the best of our knowledge, this is the first comprehensive method capable of performing multidimensional ellipsoid specific fitting within the Bayesian optimization paradigm under diverse disturbances. We evaluate it across lower and higher dimensional spaces in the presence of heavy noise, outliers, and substantial variations in axis ratios. Also, we apply it to a wide range of practical applications such as microscopy cell counting, 3D reconstruction, geometric shape approximation, and magnetometer calibration tasks.
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.
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}.
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.
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.