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Results for “Bayesian optimization (BO)”

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33 records · Page 2

Customized Bayesian optimization for efficient beam tuning at the facility for rare isotope beams

Bayesian optimization (BO) has recently emerged as a powerful approach for on-line beam tuning, and it is rapidly gaining adoption across accelerator facilities due to its flexibility and efficiency in handling complex optimization tasks. At the Facility for Rare Isotope Beams, rapid and reliable tuning is essential to support the delivery of diverse ion species. To improve the practicality of BO in this setting, we implemented several enhancements, including scalarized composite objective construction for multicriteria optimization, asynchronous evaluation for better resource utilization, prior-mean-assisted optimization to accelerate convergence, and a local search strategy for rapid completion of the task. We present the details of these methods, discuss challenges-encountered, and share our experience applying them to specific beam-tuning tasks.

Accelerators & storage rings↗

CALPHAD-based Bayesian optimization to accelerate alloy discovery for high-temperature applications

Two crucial properties influencing the performance of high-temperature alloys are coefficient of thermal expansion (CTE) and phase constitution. It is desirable to have alloys with low CTE, which reduces CTE mismatch with the surface oxide and the likelihood of oxide spallation. Reducing the amount of brittle intermetallic phases such as Sigma (σ) enhances alloy ductility and processability. Here, we propose a multi-objective Bayesian Optimization (BO) model to simultaneously minimize CTE (at an operational temperature of 1150 °C) and T σ (temperature when the Sigma phase completely dissolves in the metal matrix), properties which are obtained from high-throughput CALculation of PHAse Diagrams (CALPHAD). The model successfully identifies several alloys with CTE ≤ 2 × 10 –5 /K and T σ ≤ 500 °C by exploring just 7% of the nickel–chromium–cobalt–aluminum–iron (Ni–Cr–Co–Al–Fe) composition space. Such multi-objective alloy design frameworks can be used to inform additive manufacturing experiments and accelerate alloy discovery for high-temperature energy applications.

36 MATERIALS SCIENCE↗

Optimizing collimator positions using bayesian optimization in the Fermilab MI-8 transfer line

Collimators are used to minimize losses and to remove particles that would otherwise get lost downstream and irradiate the machine. Finding the optimal jaw positions is time consuming and with the upstream beam properties changing, the collimation settings would need to be readjusted each time. Therefore, a method to optimize collimator positions and to operate them at full capacity in a short time is required for loss control downstream. A study of collimator positions was conducted and a machine learning (ML) model was developed to predict optimal collimator positions. Bayesian Optimization (BO) was used to calculate new jaw positions from the ML model. The results of BO and usage of ML for better performance of the collimation system are presented in this paper.

Babacan, Betiay [Fermilab]↗

Explainable and Differentiable Reinforcement Learning for Multi-objective Optimization in Particle Accelerators

Operating particle accelerators involves optimizing multiple goals simultaneously, which can be challenging due to trade-offs among objectives. While evolutionary algorithms like the genetic algorithm (GA) have been used for various Multi-Objective Optimization (MOO) tasks, they are not inherently suited for complex control problems. This talk highlights two variations of Reinforcement Learning (RL) for concurrently optimizing heat load and trip rates at the Continuous Electron Beam Accelerator Facility (CEBAF). The problem involves strict constraints on individual states, actions, and overall energy requirements of the beam. First, this talk highlights how differentiability can be harnessed through a Deep Differentiable Reinforcement Learning (DDRL) approach to address MOO issues within particle accelerators. We examine the DDRL method alongside Model Free Reinforcement Learning (MFRL), GA, and Bayesian Optimization (BO). The performance of these methods is assessed by generating a Pareto-front for two objectives. Our findings indicate that DDRL excels in handling high-dimensional problems more effectively than MFRL, BO, and GA. Next, we will show integration of explainable physics-based constraints into RL algorithms to enhance trans- parency and trust in decision-making processes by enabling users to verify that agents adhere to established physical principles. This surrogate function can be modeled using neural networks or sparse dictionary mod- els. By examining the mathematical form of the learned constraint function, we are able to confirm the agent has learned to use the established physics of each environment provided but the surrogate model. In addi- tion, we find that the introduction of a mathematical functional dictionary based surrogate model enables our reinforcement learning algorithms to reliably converge for difficult high-dimensional accelerator controls environments.

Rajput, Kishansingh [Thomas Jefferson National Acc↗

Development of Automated Atom Probe Tomography capability to study the influence of applied voltage and laser power on the final apparent composition of the analyzed specimen

This study presents the development and implementation of an autonomous Bayesian optimization (BO) framework for controlling and optimizing experimental parameters in Atom Probe Tomography (APT). Using commercial silicon needle samples as a benchmark system, we demonstrate that BO can efficiently navigate the complex parameter space of voltage and laser power to achieve target charge state ratios (specifically Si + /(Si + +Si 2+ )) with minimal experimental evaluations. Our implementation integrates Gaussian Process modeling with the CAMECA atom probe control framework, enabling autonomous adjustment of experimental conditions in real-time. Results show that the algorithm successfully converges to target ratios under different scenarios: maintaining a reference ratio, increasing the ratio (favoring Si 1+ ), and decreasing the ratio (favoring Si 2+ ). The system adapts to specimen evolution during analysis, compensating for changes in apex geometry while maintaining optimization targets. This work establishes a proof of concept for AI-driven optimization in APT, addressing the traditional challenges of manual parameter tuning and paving the way for applications to more complex materials where compositional accuracy is critical.

36 MATERIALS SCIENCE↗

Machine Learning-Based Technique for Automated Sensor Characterization

The development of novel instrumentation requires an iterative cycle with three stages: design, prototyping, and testing. Recent advancements in simulation and nanofabrication techniques have significantly accelerated the design and prototyping phases. Nonetheless, detector characterization continues to be a major bottleneck in device development. During the testing phase, a significant time investment is required to characterize the device in different operating conditions and find optimal operating parameters. The total effort spent on characterization and parameter optimization can occupy a year or more of an expert s time. In this work, we present a novel technique for automated sensor calibration that aims to accelerate the testing stage of the development cycle. This technique leverages closed-loop Bayesian optimization (BO), using real-time measurements to guide parameter selection and identify optimal operating states. We demonstrate the method with a novel low-noise CCD, showing that the machine learning-driven tool can efficiently characterize and optimize operation of the sensor in a couple of days without supervision of a device expert.

Zepeda, Cuevas [Chicago U., KICP]↗

Optimization and stabilization of Fermilab Booster using hybrid Bayesian/RL framework

PIPII project will raise Fermilab Booster intensity and ramp rate. Beam losses will limit average power and are hard to simulate. Presently, Booster uses operator-guided empirical tuning. This task is challenging due to high dimensionality, multiple objectives, critical safety constraints, and drifts. We developed a synergistic suite of Bayesian optimization (BO) and reinforcement learning (RL) tools to optimize and stabilize beam losses. First, active learning was used to build a rough model. Data was collected parasitically using two novel safety constraint types – nonlinear input space restrictions (based on optics model), and uncertainty constraints (to stop bad steps/beam aborts). We then applied online multi-objective BO with scalarized objectives and fitting to improve/rebalance losses, increasing safety margins by 25%. Using BO model as a safety veto, we tried several on/off-policy RL agents for long term stabilization; SAC had best performance. We found that adding contextual (state) information further improved performance, eventually integrating key knobs like linac phase and temperature into the parameter space. Long term testing is ongoing to enable operational use.

Kuklev, Nikita [Fermilab]↗

Skipper CCD Parameter Optimization with ML

The development of novel detectors faces a bottleneck in the 'parameter selection' phase. A significant amount of a scientist's time must be spent characterizing and testing various parameters in order to optimize them for different science goals. This process can be streamlined with closed-loop Bayesian Optimization (BO), using Gaussian Processes through live measurements on the device. In this project, we demonstrate the effectiveness of this method in parameter optimization on Skipper CCDs and its potential to be fully automated.

Hope, Andrew [Michigan Tech. U.]↗

Automating Sensor Characterization with Bayesian Optimization

The development of novel instrumentation requires an iterative cycle with three stages: design, prototyping, and testing. Recent advancements in simulation and nanofabrication techniques have significantly accelerated the design and prototyping phases. Nonetheless, detector characterization continues to be a major bottleneck in device development. During the testing phase, a significant time investment is required to characterize the device in different operating conditions and find optimal operating parameters. The total effort spent on characterization and parameter optimization can occupy a year or more of an expert's time. In this work, we present a novel technique for automated sensor calibration that aims to accelerate the testing stage of the development cycle. This technique leverages closed-loop Bayesian optimization (BO), using real-time measurements to guide parameter selection and identify optimal operating states. We demonstrate the method with a novel low-noise CCD, showing that the machine learning-driven tool can efficiently characterize and optimize operation of the sensor in a couple of days without supervision of a device expert.

Cuevas-Zepeda, Julian [Chicago U., KICP; Chicago U↗

Distributionally Robust Variational Quantum Algorithms With Shifted Noise

Given their potential to demonstrate near-term quantum advantage, variational quantum algorithms (VQAs) have been extensively studied. Although numerous techniques have been developed for VQA parameter optimization, it remains a significant challenge. A practical issue is the high sensitivity of quantum noise to environmental changes, and its propensity to shift in real time. This presents a critical problem as an optimized VQA ansatz may not perform effectively under a different noise environment. For the first time, we explore how to optimize VQA parameters to be robust against unknown shifted noise. We model the noise level as a random variable with an unknown probability density function (PDF), and we assume that the PDF may shift within an uncertainty set. This assumption guides us to formulate a distributionally robust optimization problem, with the goal of finding parameters that maintain effectiveness under shifted noise. We utilize a distributionally robust Bayesian optimization solver for our proposed formulation. This provides numerical evidence in both the Quantum Approximate Optimization Algorithm (QAOA) and the Variational Quantum Eigensolver (VQE) with hardware-efficient ansatz, indicating that we can identify parameters that perform more robustly under shifted noise. We regard this work as the first step towards improving the reliability of VQAs influenced by real-time noise.

97 MATHEMATICS AND COMPUTING↗

Supercharging simulation-based inference for Bayesian optimal experimental design

Abstract Bayesian optimal experimental design (BOED) seeks to maximize the expected information gain (EIG) of experiments. This requires a likelihood estimate, which in many settings is intractable. Simulation-based inference (SBI) provides powerful tools for this regime. However, existing work explicitly connecting SBI and BOED is restricted to a single contrastive EIG bound. We show that the EIG admits multiple formulations which can directly leverage modern SBI density estimators, encompassing neural posterior, likelihood, and ratio estimation. Building on this perspective, we define a novel EIG estimator using neural likelihood estimation. Further, we identify optimization as a key bottleneck of gradient based EIG maximization and show that a simple multi-start parallel gradient ascent procedure can substantially improve reliability and performance. With these innovations, our SBI-based BOED methods are able to match or outperform by up to 22% existing state-of-the-art approaches across standard BOED benchmarks.

97 MATHEMATICS AND COMPUTING↗

Simulation driven adaptive sampling for neutron-diffraction based strain mapping of additively manufactured parts

Neutron diffraction based strain mapping is a useful technique for measuring residual strains in additively manufactured (AM) metal parts. The measurement is traditionally done by scanning the sample in a point-wise raster pattern to extract the strain at each position. Since the overall scan can span several hours, adaptive sampling approaches using Bayesian optimization based on Gaussian process (BO-GP) regression have been introduced—demonstrating that even with a fraction of the typically made measurements the dominant strain patterns in the sample can be reconstructed. However, the parameters of the BO-GP algorithm have to be carefully chosen for best performance, and the movement time between arbitrary points can offset the time savings from a reduced number of measurement locations. In this paper, we propose algorithms to refine the BO-GP based methods by using simulations of strain patterns in AM parts based on the materials and the process used to print them. We demonstrate that the simulated strain patterns can be used to help choose better parameters for the BO-GP based framework—leading to low reconstruction error for the final strain pattern. Furthermore, we show that the strain mapping experiment can be initialized with a sampling pattern learnt from the simulation data and ordered to reduce movement time, dramatically enabling reduction in the overall time required to run the baseline BO-GP method.

Gaussian process regression↗

Machine learning enhanced characterization and optimization of photonic cured MAPbI 3 for efficient perovskite solar cells

Photonic curing (PC) can facilitate high-speed perovskite solar cell (PSC) manufacturing because it uses high-intensity light pulses to crystallize perovskite films in milliseconds. However, optimizing PC conditions is challenging due to its many variables, and using power conversion efficiency (PCE) as the optimization metric is both time-consuming and labor-intensive. This work presents a machine learning (ML) approach to optimize PC conditions for fabricating methylammonium lead iodide (MAPbI 3 ) films by quantitatively comparing their ultraviolet-visible (UV-vis) absorbance spectra to thermal annealed (TA) films using four similarity metrics. We perform Bayesian optimization coupled with Gaussian process regression (BO-GP) to minimize the similarity metrics. Refining PC conditions using active learning based on BO-GP models, we achieve a PC MAPbI3 film with an absorbance spectrum closely matching a TA reference film, which is further verified by its crystalline and morphological properties. Thus, we demonstrate that the UV-vis absorption spectrum can accurately proxy film quality. Additionally, we use an AI-based segmentation model for a more efficient grain size analysis. However, when we use the optimized PC condition to fabricate PSCs, we find that interaction between MAPbI 3 and the hole transport layer (HTL) during PC critically degrades the PSC performance. By adding a buffer layer between the HTL and MAPbI 3 , the optimized PC PSCs produce a champion PCE of 11.8%, comparable to the TA reference of 11.7%. Using UV-vis similarity metrics instead of device PCE as the objective in our BO-GP method accelerates the optimization of PC processing conditions for MAPbI 3 films.

14 SOLAR ENERGY↗

High-Dimensional Bayesian Optimization via Semi-Supervised Learning with Optimized Unlabeled Data Sampling

We introduce a novel semi-supervised learning approach, named Teacher-Student Bayesian Optimization (TSBO ), integrating the teacher-student paradigm into BO to minimize expensive labeled data queries for the first time. TSBO incorporates a teacher model, an unlabeled data sampler, and a student model. The student is trained on unlabeled data locations generated by the sampler, with pseudo labels predicted by the teacher. The interplay between these three components implements a unique selective regularization to the teacher in the form of student feedback. This scheme enables the teacher to predict high-quality pseudo labels, enhancing the generalization of the GP surrogate model in the search space. To fully exploit TSBO , we propose two optimized unlabeled data samplers to construct effective student feedback that well aligns with the objective of Bayesian optimization. Furthermore, we quantify and leverage the uncertainty of the teacher-student model for the provision of reliable feedback to the teacher in the presence of risky pseudo-label predictions. TSBO demonstrates significantly improved sample-efficiency in several global optimization tasks under tight labeled data budgets. The implementation is available at https://github.com/reminiscenty/TSBO-Official.

Yin, Yuxuan↗

Deep Gaussian process-based cost-aware batch Bayesian optimization for complex materials design campaigns

The accelerating pace and expanding scope of materials discovery demand optimization frameworks that efficiently navigate vast design spaces with complex response surfaces while judiciously allocating limited evaluation resources. We present a cost-aware, batch Bayesian optimization scheme powered by deep Gaussian process (DGP) surrogates and a heterotopic querying strategy. Our DGP surrogate, formed by stacking GP layers, models complex hierarchical relationships among high-dimensional compositional features and captures correlations across multiple target properties, propagating uncertainty through successive layers. We integrate evaluation cost into an upper-confidence-bound acquisition extension, which, together with heterotopic querying, proposes small batches of candidates in parallel, balancing exploration of under-characterized regions with exploitation of high-mean, low-variance predictions across correlated properties. Applied to refractory high-entropy alloys for high-temperature applications, our framework converges to optimal formulations in fewer iterations with cost-aware queries than conventional GP-based BO, highlighting the value of deep, uncertainty-aware, cost-sensitive strategies in materials campaigns.

36 MATERIALS SCIENCE↗