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.
Bayesian optimization (BO) methods choose sample points by optimizing an acquisition function derived from a statistical model of the objective. These acquisition functions are chosen to balance sampling regions with predicted good objective values against exploring regions where the objective is uncertain. Standard acquisition functions are myopic, considering only the impact of the next sample, but non-myopic acquisition functions may be more effective. In principle, one could model the sampling by a Markov decision process, and optimally choose the next sample by maximizing an expected reward computed by dynamic programming; however, this is infeasibly expensive. More practical approaches, such as rollout, consider a parametric family of sampling policies. In this paper, we show how to efficiently estimate rollout acquisition functions and their gradients, enabling stochastic gradient-based optimization of sampling policies.
Sequential recommender systems (SRS) predict the next items that users may prefer based on user historical interaction sequences. Inspired by the rise of large language models (LLMs) in various AI applications, there is a surge of work on LLM-based SRS. Despite their attractive performance, existing LLM-based SRS still exhibit some limitations, including neglecting intra-item relations, ignoring long-term collaborative knowledge and using inflexible architecture designs for adaption. To alleviate these issues, we propose an LLM-based sequential recommendation model named DARec. Built on top of coarse-grained adaption for capturing inter-item relations, DARec is further enhanced with (1) context masking that models intra-item relations to help LLM better understand token and item semantics in the context of SRS, (2) collaborative knowledge injection that helps LLM incorporate long-term collaborative knowledge, and (3) a dynamic adaption mechanism that uses Bayesian optimization to flexibly choose layer-wise adapter architectures in order to better incorporate different sequential information. Extensive experiments demonstrate that DARec can effectively handle sequential recommendation in a dynamic and adaptive manner.
Complex urban road networks with high vehicle occupancy frequently face severe traffic congestion. Designing an effective strategy for managing multiple traffic lights plays a crucial role in managing congestion. However, most current traffic light management systems rely on human-crafted decisions, which may not adapt well to diverse traffic patterns. In this paper, we delve into two pivotal design components of the traffic light management system that can be dynamically adjusted to various traffic conditions: phase combination and phase time allocation. While numerous studies have sought an efficient strategy for managing traffic lights, most of these approaches consider a fixed traffic pattern and are limited to relatively small road networks. To overcome these limitations, we introduce a novel and practical framework to formulate the optimization of such design components using an offline meta black-box optimization. We then present a simple yet effective method to efficiently find a solution for the aforementioned problem. In our framework, we first collect an offline meta dataset consisting of pairs of design choices and corresponding congestion measures from various traffic patterns. After collecting the dataset, we employ the Attentive Neural Process (ANP) to predict the impact of the proposed design on congestion across various traffic patterns with well-calibrated uncertainty. Finally, Bayesian optimization, with ANP as a surrogate model, is utilized to find an optimal design for unseen traffic patterns through limited online simulations. Our experiment results show that our method outperforms state-of-the-art baselines on complex road networks in terms of the number of waiting vehicles. Surprisingly, the deployment of our method into a real-world traffic system was able to improve traffic throughput by 4.80\% compared to the original strategy.
Aligning beamlines at synchrotron light sources is a high-dimensional, expensive-to-sample optimization problem, as beams are focused using a series of dynamic optical components. Bayesian Optimization is an efficient machine learning approach to finding global optima of beam quality, but the model can easily be impaired by faulty data points caused by the beam going off the edge of the sensor or by background noise. This study, conducted at the National Synchrotron Light Source II (NSLS-II) facility at Brookhaven National Laboratory (BNL), is an investigation of methods to identify untrustworthy readings of beam quality and discourage the optimization model from seeking out points likely to yield low-fidelity beams. The approaches explored include dynamic pruning using loss analysis of size and position models and a lengthscale-based genetic algorithm to determine which points to include in the model for optimal fit. Each method successfully classified high and low fidelity points. This research advances BNL's mission to tackle our nation's energy challenges by providing scientists at all beamlines with access to higher quality beams, and faster convergence to these optima for their experiments.
In high-dimensional settings, Bayesian optimization (BO) can be expensive and infeasible. The random embedding Bayesian optimization algorithm is commonly used to address high-dimensional BO challenges. However, this method relies on the effective subspace assumption on the optimization problem's objective function, which limits its applicability. In this paper, we introduce Condensing-Expansion Projection Bayesian optimization (CEPBO), a novel random projection-based approach for high-dimensional BO that does not reply on the effective subspace assumption. The approach is both simple to implement and highly practical. We present two algorithms based on different random projection matrices: the Gaussian projection matrix and the hashing projection matrix. Experimental results demonstrate that both algorithms outperform existing random embedding-based algorithms in most cases, achieving superior performance on high-dimensional BO problems. The code is available in \url{https://anonymous.4open.science/r/CEPBO-14429}.
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.
Overfitting commonly occurs when applying deep neural networks (DNNs) on small-scale datasets, where DNNs do not generalize well from existing data to unseen data. The main reason resulting in overfitting is that small-scale datasets cannot reflect the situations of the real world. Label smoothing (LS) is an effective regularization method to prevent overfitting, avoiding it by mixing one-hot labels with uniform label vectors. However, LS only focuses on labels while ignoring the distribution of existing data. In this paper, we introduce the distributionally robust optimization (DRO) to LS, achieving shift the existing data distribution flexibly to unseen domains when training DNNs. Specifically, we prove that the regularization of LS can be extended to a regularization term for the DNNs parameters when integrating DRO. The regularization term can be utilized to shift existing data to unseen domains and generate new data. Furthermore, we propose an approximate gradient-iteration label smoothing algorithm (GI-LS) to achieve the findings and train DNNs. We prove that the shift for the existing data does not influence the convergence of GI-LS. Since GI-LS incorporates a series of hyperparameters, we further consider using Bayesian optimization (BO) to find the relatively optimal combinations of these hyperparameters. Taking small-scale anomaly classification tasks as a case, we evaluate GI-LS, and the results clearly demonstrate its superior performance.
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.
Bayesian analysis enables combining prior knowledge with measurement data to learn model parameters. Commonly, one resorts to computing the maximum a posteriori (MAP) estimate, when only a point estimate of the parameters is of interest. We apply MAP estimation in the context of structural dynamic models, where the system response can be described by the frequency response function. To alleviate high computational demands from repeated expensive model calls, we utilize a rational polynomial chaos expansion (RPCE) surrogate model that expresses the system frequency response as a rational of two polynomials with complex coefficients. We propose an extension to an existing sparse Bayesian learning approach for RPCE based on Laplace's approximation for the posterior distribution of the denominator coefficients. Furthermore, we introduce a Bayesian optimization approach, which allows to adaptively enrich the experimental design throughout the optimization process of MAP estimation. Thereby, we utilize the expected improvement acquisition function as a means to identify sample points in the input space that are possibly associated with large objective function values. The acquisition function is estimated through Monte Carlo sampling based on the posterior distribution of the expansion coefficients identified in the sparse Bayesian learning process. By combining the sparsity-inducing learning procedure with the sequential experimental design, we effectively reduce the number of model evaluations in the MAP estimation problem. We demonstrate the applicability of the presented methods on the parameter updating problem of an algebraic two-degree-of-freedom system and the finite element model of a cross-laminated timber plate.
Autonomous lander missions on extraterrestrial bodies need to sample granular materials while coping with domain shifts, even when sampling strategies are extensively tuned on Earth. To tackle this challenge, this paper studies the few-shot scooping problem and proposes a vision-based adaptive scooping strategy that uses the deep kernel Gaussian process method trained with a novel meta-training strategy to learn online from very limited experience on out-of-distribution target terrains. Our Deep Kernel Calibration with Maximal Deployment Gaps (kCMD) strategy explicitly trains a deep kernel model to adapt to large domain shifts by creating simulated maximal deployment gaps from an offline training dataset and training models to overcome these deployment gaps during training. Employed in a Bayesian Optimization sequential decision-making framework, the proposed method allows the robot to perform high-quality scooping actions on out-of-distribution terrains after a few attempts, significantly outperforming non-adaptive methods proposed in the excavation literature as well as other state-of-the-art meta-learning methods. The proposed method also demonstrates zero-shot transfer capability, successfully adapting to the NASA OWLAT platform, which serves as a state-of-the-art simulator for potential future planetary missions. These results demonstrate the potential of training deep models with simulated deployment gaps for more generalizable meta-learning in high-capacity models. Furthermore, they highlight the promise of our method in autonomous lander sampling missions by enabling landers to overcome the deployment gap between Earth and extraterrestrial bodies.
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.
We propose an optimization algorithm to improve the design and performance of quantum communication networks. When physical architectures become too complex for analytical methods, numerical simulation becomes essential to study quantum network behavior. Although highly informative, these simulations involve complex numerical functions without known analytical forms, making traditional optimization techniques that assume continuity, differentiability, or convexity inapplicable. Additionally, quantum network simulations are computationally demanding, rendering global approaches like Simulated Annealing or genetic algorithms, which require extensive function evaluations, impractical. We introduce a more efficient optimization workflow using machine learning models, which serve as surrogates for a given objective function. We demonstrate the effectiveness of our approach by applying it to three well-known optimization problems in quantum networking: quantum memory allocation for multiple network nodes, tuning an experimental parameter in all physical links of a quantum entanglement switch, and finding efficient protocol settings within a large asymmetric quantum network. The solutions found by our algorithm consistently outperform those obtained with our baseline approaches -- Simulated Annealing and Bayesian optimization -- in the allotted time limit by up to 18\% and 20\%, respectively. Our framework thus allows for more comprehensive quantum network studies, integrating surrogate-assisted optimization with existing quantum network simulators.
Semantic communication is a promising technology for next-generation wireless networks. However, the out-of-distribution (OOD) problem, where a pre-trained machine learning (ML) model is applied to unseen tasks that are outside the distribution of its training data, may compromise the integrity of semantic compression. This paper explores the use of multi-modal large language models (MLLMs) to address the OOD issue in image semantic communication. We propose a novel "Plan A - Plan B" framework that leverages the broad knowledge and strong generalization ability of an MLLM to assist a conventional ML model when the latter encounters an OOD input in the semantic encoding process. Furthermore, we propose a Bayesian optimization scheme that reshapes the probability distribution of the MLLM's inference process based on the contextual information of the image. The optimization scheme significantly enhances the MLLM's performance in semantic compression by 1) filtering out irrelevant vocabulary in the original MLLM output; and 2) using contextual similarities between prospective answers of the MLLM and the background information as prior knowledge to modify the MLLM's probability distribution during inference. Further, at the receiver side of the communication system, we put forth a "generate-criticize" framework that utilizes the cooperation of multiple MLLMs to enhance the reliability of image reconstruction.
Since the advent of generative artificial intelligence, every company and researcher has been rushing to develop their own generative models, whether commercial or not. Given the large number of users of these powerful new tools, there is currently no intrinsically verifiable way to explain from the ground up what happens when LLMs (large language models) learn. For example, those based on automatic speech recognition systems, which have to rely on huge and astronomical amounts of data collected from all over the web to produce fast and efficient results, In this article, we develop a backdoor attack called MarketBackFinal 2.0, based on acoustic data poisoning, MarketBackFinal 2.0 is mainly based on modern stock market models. In order to show the possible vulnerabilities of speech-based transformers that may rely on LLMs.
Extreme edge-AI systems, such as those in readout ASICs for radiation detection, must operate under stringent hardware constraints such as micron-level dimensions, sub-milliwatt power, and nanosecond-scale speed while providing clear accuracy advantages over traditional architectures. Finding ideal solutions means identifying optimal AI and ASIC design choices from a design space that has explosively expanded during the merger of these domains, creating non-trivial couplings which together act upon a small set of solutions as constraints tighten. It is impractical, if not impossible, to manually determine ideal choices among possibilities that easily exceed billions even in small-size problems. Existing methods to bridge this gap have leveraged theoretical understanding of hardware to f architecture search. However, the assumptions made in computing such theoretical metrics are too idealized to provide sufficient guidance during the difficult search for a practical implementation. Meanwhile, theoretical estimates for many other crucial metrics (like delay) do not even exist and are similarly variable, dependent on parameters of the process design kit (PDK). To address these challenges, we present a study that employs intelligent search using multi-objective Bayesian optimization, integrating both neural network search and ASIC synthesis in the loop. This approach provides reliable feedback on the collective impact of all cross-domain design choices. We showcase the effectiveness of our approach by finding several Pareto-optimal design choices for effective and efficient neural networks that perform real-time feature extraction from input pulses within the individual pixels of a readout ASIC.
This paper focuses on hyperparameter optimization for autonomous driving strategies based on Reinforcement Learning. We provide a detailed description of training the RL agent in a simulation environment. Subsequently, we employ Efficient Global Optimization algorithm that uses Gaussian Process fitting for hyperparameter optimization in RL. Before this optimization phase, Gaussian process interpolation is applied to fit the surrogate model, for which the hyperparameter set is generated using Latin hypercube sampling. To accelerate the evaluation, parallelization techniques are employed. Following the hyperparameter optimization procedure, a set of hyperparameters is identified, resulting in a noteworthy enhancement in overall driving performance. There is a substantial increase of 4\% when compared to existing manually tuned parameters and the hyperparameters discovered during the initialization process using Latin hypercube sampling. After the optimization, we analyze the obtained results thoroughly and conduct a sensitivity analysis to assess the robustness and generalization capabilities of the learned autonomous driving strategies. The findings from this study contribute to the advancement of Gaussian process based Bayesian optimization to optimize the hyperparameters for autonomous driving in RL, providing valuable insights for the development of efficient and reliable autonomous driving systems.
This study presents novel predictive models using Graph Neural Networks (GNNs) for simulating thermal dynamics in Laser Powder Bed Fusion (L-PBF) processes. By developing and validating Single-Laser GNN (SL-GNN) and Multi-Laser GNN (ML-GNN) surrogates, the research introduces a scalable data-driven approach that learns fundamental physics from small-scale Finite Element Analysis (FEA) simulations and applies them to larger domains. Achieving a Mean Absolute Percentage Error (MAPE) of 3.77% with the baseline SL-GNN model, GNNs effectively learn from high-resolution simulations and generalize well across larger geometries. The proposed models capture the complexity of the heat transfer process in L-PBF while significantly reducing computational costs. For example, a thermomechanical simulation for a 2 mm x 2 mm domain typically requires about 4 hours, whereas the SL-GNN model can predict thermal distributions almost instantly. Calibrating models to larger domains enhances predictive performance, with significant drops in MAPE for 3 mm x 3 mm and 4 mm x 4 mm domains, highlighting the scalability and efficiency of this approach. Additionally, models show a decreasing trend in Root Mean Square Error (RMSE) when tuned to larger domains, suggesting potential for becoming geometry-agnostic. The interaction of multiple lasers complicates heat transfer, necessitating larger model architectures and advanced feature engineering. Using hyperparameters from Gaussian process-based Bayesian optimization, the best ML-GNN model demonstrates a 46.4% improvement in MAPE over the baseline ML-GNN model. In summary, this approach enables more efficient and flexible predictive modeling in L-PBF additive manufacturing.