Development of structure-property linkages for damage in crystalline microstructures using Bayesian inference and unsupervised learning
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Montes de Oca Zapiain, David↗
SEARCH · Engineering Papers
Results for “Bayesian learning”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Multi-fidelity Bayesian Networks for Transfer Learning in Modular Systems
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Thatcher, Jacqueline Margaret [Sandia National Lab↗
Early Inference of Nuclear Technology-Directed Research Activities of Authors from Scientific Publications
Nuclear research articles can provide information about early nuclear proliferation indicators such as influential research entities and technology capability levels of a country, but detection of nuclear activities typically occurs after they have started. We investigate the extent to which nuclear research articles can be used to infer whether a research entity will acquire or develop a nuclear technology before it happens. Early detection of nuclear proliferation or technology development indicators from data is challenging due to partial observability, sparse and unlabeled information, and confounding signals from multiple concurrent activities. This paper presents the early detection problem as a sequential decision-making, goal inference problem, where the objective is to characterize and predict an individual’s, organization’s, or a country’s intent (unobserved goal-directed behavior) towards developing a nuclear capability from partially observed sequences of their research publications, using inverse reinforcement learning and Bayesian goal inference methods. A computational framework is presented, and its application demonstrated using 29,196 Scopus records for a case study related to a civil nuclear capability. The case study results serve as a proof-of-concept demonstration for inference of technology-directed research activity of authors who publish in the nuclear domain. The inference method, combined with advanced computing, may be used to assess and monitor activities pertaining to early developmental stages of a nuclear technology or capability, which in turn can help to identify and prioritize activities with nuclear proliferation potential for further investigation.
98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
Multi-fidelity Bayesian Networks for Transfer Learning in Modular Systems
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Thatcher, Jacqueline Margaret [Sandia National Lab↗
Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields
Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous simulation approaches. Using active learning of Bayesian machine-learned force fields trained from ab initio calculations, we enable large-scale molecular dynamics simulations to describe the thermodynamics and time evolution of the low-index mesoscopic surface reconstructions of Au (e.g., the Au(111)-‘Herringbone,’ Au(110)-(1 × 2)-‘Missing-Row,’ and Au(100)-‘Quasi-Hexagonal’ reconstructions). This capability yields direct atomistic understanding of the dynamic emergence of these surface states from their initial facets, providing previously inaccessible information such as nucleation kinetics and a complete mechanistic interpretation of reconstruction under the effects of strain and local deviations from the original stoichiometry. We successfully reproduce previous experimental observations of reconstructions on pristine surfaces and provide quantitative predictions of the emergence of spinodal decomposition and localized reconstruction in response to strain at non-ideal stoichiometries. A unified mechanistic explanation is presented of the kinetic and thermodynamic factors driving surface reconstruction. Furthermore, we study surface reconstructions on Au nanoparticles, where characteristic (111) and (100) reconstructions spontaneously appear on a variety of high-symmetry particle morphologies.
36 MATERIALS SCIENCE↗
Quantum-Inspired Bayesian Sampling for Uncertainty Quantification and Machine Learning (Final Technical Report)
With increasing simulation and measurement data, machine learning and artificial intelligence have been widely used in computational decision-making of complex engineering systems. The resulting tools, such as uncertainty quantification solvers, reinforcement learning, and physics-informed machine learning, have achieved great success in critical DOE tasks such as material discovery and design, energy system modeling and control, and numerical weather and climate prediction. A core topic in scientific machine learning and artificial intelligence is Bayesian inference: given an observed data set, people want to estimate the posterior distribution of a (possibly large) number of hidden parameters. Due to the flexibility and weak assumptions, Bayesian sampling has been the mainstream Bayesian inference solvers despite the rapid progress of approximate Bayesian inference. Classical Bayesian sampling methods such as Markov-chain Monte Carlo suffer from a low-acceptance rate due to the random walk nature, therefore state-of-the-art techniques use Hamiltonian Monte Carlo and its variants to efficiently draw posterior samples in a high dimension. The key idea of Hamiltonian Monte Carlo and its variants is to simulate the Hamiltonian dynamics of a classical particle with a fixed mass, and their performance significantly degrades when the posterior distribution is highly spiky or has multiple modes. Leveraging the idea of quantum physics, this project has investigated new theory, algorithms and applications of Bayesian inference (especially Bayesian sampling). The main results include: (1) novel quantum-inspired Bayesian sampling methods that can lead to better accuracy for challenging multi-modal or spiky distributions, (2) more scalable machine learning framework leveraging tensor-compressed Bayesian inference, and (3) Bayesian and sampling approaches for verifying the robustness of continuous and binary neural networks.
97 MATHEMATICS AND COMPUTING↗
Physics-Guided Machine Learning (PGML) for Improved Aerostructure Manufacturing
The Physics-Guided Machine Learning (PGML) for Improved Aerostructure Manufacturing project objective is to automatically tune machining parameter predictions from physics-based models using process data and Bayesian machine learning. The intent is to enable a step change in aerospace manufacturing by combining machine learning, physics-based process models, and sensors/data in a comprehensive digital environment that simultaneously considers the computer numerically controlled (CNC) machining center capabilities, the workpiece material and geometry, and the workpiece support (fixturing). The project hypothesis is that this combination will enable improved performance in machining operations.
42 ENGINEERING↗
Cluster expansion by transfer learning for phase stability predictions
Recent progress towards universal machine-learned interatomic potentials holds considerable promise for materials discovery. Yet the accuracy of these potentials for predicting phase stability may still be limited. In contrast, cluster expansions provide accurate phase stability predictions but are computationally demanding to parameterize from first principles, especially for structures of low dimension or with a large number of components, such as interfaces or multimetal catalysts. We overcome this trade-off via transfer learning. Using Bayesian inference, we incorporate prior statistical knowledge from machine-learned and physics-based potentials, enabling us to sample the most informative configurations and to efficiently fit first-principles cluster expansions. Furthermore, this algorithm is tested on Pt:Ni, showing robust convergence of the mixing energies as a function of sample size with reduced statistical fluctuations.
36 MATERIALS SCIENCE↗
Data-driven assessment of magnetic charged particle confinement parameter scaling in magnetized liner inertial fusion experiments on Z
In magneto-inertial fusion, the ratio of the characteristic fuel length perpendicular to the applied magnetic field R to the α-particle Larmor radius $ϱ_α$ is a critical parameter setting the scale of electron thermal-conduction loss and charged burn-product confinement. Here, using a previously developed deep-learning-based Bayesian inference tool, we obtain the magnetic-field fuel-radius product BR ∝ R / $ϱ_α$ from an ensemble of 16 magnetized liner inertial fusion (MagLIF) experiments. Observations of the trends in BR are consistent with relative trade-offs between compression and flux loss as well as the impact of mix from 1D resistive radiation magneto-hydrodynamics simulations in all but two experiments, for which 3D effects are hypothesized to play a significant role. Finally, we explain the relationship between BR and the generalized Lawson parameter χ. Our results indicate the ability to improve performance in MagLIF through careful tuning of experimental inputs, while also highlighting key risks from mix and 3D effects that must be mitigated in scaling MagLIF to higher currents with a next-generation driver.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Semisupervised Classification of Texts Using Particle Learning for Probabilistic Automata
This chapter presents a novel online learning system for classification of email texts based on particle learning for composite mixture models involving probabilistic automata. The composite mixture structure allows specification of a joint probability model for heterogeneous collections of independent variables without requiring complex embeddings via generalized linear models or copula techniques. The chapter is organized as follows. Section 12.2 presents a hierarchical model representation of a class of probabilistic automata and derives the particle learning algorithm for obtaining parameter estimates. Section 12.3 describes a framework for semisupervised text classification problems based on a composite mixture model formulation. Section 12.4 discusses an application of the classifier to a spam detection dataset. Section 12.5 concludes with a discussion of computational considerations and future work.
97 MATHEMATICS AND COMPUTING↗
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↗
Distributed Bayesian optimization of deep reinforcement learning algorithms
Not Available
97 MATHEMATICS AND COMPUTING↗
Bayesian Adaptive Polynomial Chaos Expansions
Polynomial chaos expansions (PCEs) are widely used for uncertainty quantification (UQ) tasks, particularly in the applied mathematics community. However, PCE has received comparatively less attention in the statistics literature, and fully Bayesian formulations remain rare—especially with implementations in R. Motivated by the success of adaptive Bayesian machine learning models such as BART, BASS and BPPR, we develop a new fully Bayesian adaptive PCE method with an efficient and accessible R implementation: khaos. Our approach includes a novel proposal distribution that enables data-driven interaction selection and supports a modified g-prior tailored to PCE structure. Through simulation studies and real-world UQ applications, we demonstrate that the Bayesian adaptive PCE provides competitive performance for surrogate modeling, global sensitivity analysis and ordinal regression tasks.
97 MATHEMATICS AND COMPUTING↗
Active learning for SNAP interatomic potentials via Bayesian predictive uncertainty
Bayesian inference with a simple Gaussian error model is used to efficiently compute prediction variances for energies, forces, and stresses in the linear SNAP interatomic potential. Here, the prediction variance is shown to have a strong correlation with the absolute error over approximately 24 orders of magnitude. Using this prediction variance, an active learning algorithm is constructed to iteratively train a potential by selecting the structures with the most uncertain properties from a pool of candidate structures. The relative importance of the energy, force, and stress errors in the objective function is shown to have a strong impact upon the trajectory of their respective net error metrics when running the active learning algorithm. Batched training of different batch sizes is also tested against singular structure updates, and it is found that batches can be used to significantly reduce the number of retraining steps required with only minor impact on the active learning trajectory.
97 MATHEMATICS AND COMPUTING↗
Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys
We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the posterior variance of the MFGP, our framework naturally enables uncertainty quantification, providing estimates of confidence in the predictions. We used density functional theory as high-fidelity prediction, while a ML interatomic potential is used as low-fidelity prediction. Practical materials’ design efficiency is demonstrated by reproducing the ternary composition dependence of a quantity of interest (bulk modulus) across the full aluminum–niobium–titanium ternary random alloy composition space. The MFGP is then coupled to a Bayesian optimization procedure, and the computational efficiency of this approach is demonstrated by performing an on-the-fly search for the global optimum of bulk modulus in the ternary composition space. The framework presented in this manuscript is the first application of MFGP to atomistic materials simulations fusing predictions between density functional theory and classical interatomic potential calculations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Off-the-shelf deep learning is not enough, and requires parsimony, Bayesianity, and causality
Abstract Deep neural networks (‘deep learning’) have emerged as a technology of choice to tackle problems in speech recognition, computer vision, finance, etc. However, adoption of deep learning in physical domains brings substantial challenges stemming from the correlative nature of deep learning methods compared to the causal, hypothesis driven nature of modern science. We argue that the broad adoption of Bayesian methods incorporating prior knowledge, development of solutions with incorporated physical constraints and parsimonious structural descriptors and generative models, and ultimately adoption of causal models, offers a path forward for fundamental and applied research.
97 MATHEMATICS AND COMPUTING↗
AUTOMATIC CLASSIFICATION OF VARIABLE STARS IN CATALOGS WITH MISSING DATA
We present an automatic classification method for astronomical catalogs with missing data. We use Bayesian networks and a probabilistic graphical model that allows us to perform inference to predict missing values given observed data and dependency relationships between variables. To learn a Bayesian network from incomplete data, we use an iterative algorithm that utilizes sampling methods and expectation maximization to estimate the distributions and probabilistic dependencies of variables from data with missing values. To test our model, we use three catalogs with missing data (SAGE, Two Micron All Sky Survey, and UBVI) and one complete catalog (MACHO). We examine how classification accuracy changes when information from missing data catalogs is included, how our method compares to traditional missing data approaches, and at what computational cost. Integrating these catalogs with missing data, we find that classification of variable objects improves by a few percent and by 15% for quasar detection while keeping the computational cost the same.
79 ASTRONOMY AND ASTROPHYSICS↗