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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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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Automating Bayesian inference and design to quantify acoustic particle levitation

Self-propulsion of micro- and nanoparticles powered by ultrasound provides an attractive strategy for the remote manipulation of colloidal matter using biocompatible energy inputs. Quantitative understanding of particle motion and its dependence on size, shape, and composition requires accurate characterization of the acoustic field, which depends sensitively on the experimental setup. Here, we show how automated experiments based on Bayesian inference and design can accurately and efficiently characterize the acoustic field within resonant chambers used to propel acoustic nanomotors. Repeated cycles of observation, inference, and design (OID) are guided by a physical model that describes the rate at which levitating particles approach the nodal plane. Using video microscopy, we observe the relaxation of tracer particles to this plane following the application of the acoustic field. We use sequential Monte Carlo methods to infer model parameters such as the amplitude and frequency of the resonant chamber while accounting for particle-level measurement noise and population-level heterogeneity in the field. Guided by simulated outcomes, we select the optimal design for the next experiment as to maximize the information gain in the relevant parameters. We show how this iterative process serves to discriminate between competing hypotheses and efficiently converges to accurate parameter estimates using only few automated experiments. We discuss the need for model criticism to ensure the validity of the guiding model throughout automated cycles of observation, inference, and design. Furthermore, this work demonstrates how Bayesian methods can learn the parameters of nonlinear, hierarchical models used to describe video microscopy data of active colloids.

42 ENGINEERING↗
DOE OSTI2023

Proactive Frequency Stability Scheme: A Distributed Framework Based on Particle Filters and Synchrophasors

The reactive nature of traditional under-frequency load shedding schemes can lead to delayed response and unnecessary loss of load. This work presents a proactive framework for power system frequency stability. Bayesian filters and synchrophasors are leveraged to produce predictions after disturbances are detected. By being able to estimate the future state of frequency corrective actions can be taken before the system reaches a critical condition. This proactive approach makes it possible to optimize the response to a disturbance, which results in a decrease in the amount of compensation utilized. The framework is tested via Matlab simulations based on Kundur’s Two-Area System, and the IEEE 14-Bus System. Performance metrics are provided and evaluated against other contemporary solutions found in literature. During testing this framework outperformed other solutions by drastically reducing the amount of load dropped during compensation.

42 ENGINEERING↗
DOE OSTI2025

Leveraging differentiable programming in the inverse problem of neutron stars

Neutron stars (NSs) probe the high-density regime of the nuclear equation of state (EOS). However, inferring the EOS from observations of NSs is a computationally challenging task. Here, in this work, we efficiently solve this inverse problem by leveraging differential programming in two ways. First, we enable full Bayesian inference in under one hour of wall time on a GPU by using gradient-based samplers, without requiring pretrained machine learning emulators. Moreover, we demonstrate efficient scaling to high-dimensional parameter spaces. Second, we introduce a novel gradient-based optimization scheme that recovers the EOS of a given NS mass-radius curve. We demonstrate how our framework can reveal consistencies or tensions between nuclear physics and astrophysics. First, we show how the breakdown density of a metamodel description of the EOS can be determined from NS observations. Second, we demonstrate how degeneracies in EOS modeling using nuclear empirical parameters can influence the inverse problem during gradient-based optimization. Looking ahead, our approach opens up new theoretical studies of the relation between NS properties and the EOS, while effectively tackling the data analysis challenges brought by future detectors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

A Correct Flat Field Model For DARHT

The forward modeling approach has been utilized to obtain the density distribution during dynamic radiographic experiments using the Bayesian Inference Engine (BIE) at the Dual Axis Radiographic Hydrodynamic Test Facility (DARHT) for over two decades. The forward modeling approach attempts to incorporate all of the known physics to obtain the transmission, from an unknown density field. The density field is then optimized in an attempt to match the flat-fielded radiographic image using a Chi-squared comparison. A depiction of the forward modeling approach implemented in the BIE is given.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Emulator-Based Bayesian Calibration of the CISNET Colorectal Cancer Models

Purpose To calibrate Cancer Intervention and Surveillance Modeling Network (CISNET)'s SimCRC, MISCAN-Colon, and CRC-SPIN simulation models of the natural history colorectal cancer (CRC) with an emulator-based Bayesian algorithm and internally validate the model-predicted outcomes to calibration targets.Methods We used Latin hypercube sampling to sample up to 50,000 parameter sets for each CISNET-CRC model and generated the corresponding outputs. We trained multilayer perceptron artificial neural networks (ANNs) as emulators using the input and output samples for each CISNET-CRC model. We selected ANN structures with corresponding hyperparameters (i.e., number of hidden layers, nodes, activation functions, epochs, and optimizer) that minimize the predicted mean square error on the validation sample. We implemented the ANN emulators in a probabilistic programming language and calibrated the input parameters with Hamiltonian Monte Carlo-based algorithms to obtain the joint posterior distributions of the CISNET-CRC models' parameters. We internally validated each calibrated emulator by comparing the model-predicted posterior outputs against the calibration targets.Results The optimal ANN for SimCRC had 4 hidden layers and 360 hidden nodes, MISCAN-Colon had 4 hidden layers and 114 hidden nodes, and CRC-SPIN had 1 hidden layer and 140 hidden nodes. The total time for training and calibrating the emulators was 7.3, 4.0, and 0.66 h for SimCRC, MISCAN-Colon, and CRC-SPIN, respectively. The mean of the model-predicted outputs fell within the 95% confidence intervals of the calibration targets in 98 of 110 for SimCRC, 65 of 93 for MISCAN, and 31 of 41 targets for CRC-SPIN.Conclusions Using ANN emulators is a practical solution to reduce the computational burden and complexity for Bayesian calibration of individual-level simulation models used for policy analysis, such as the CISNET CRC models. In this work, we present a step-by-step guide to constructing emulators for calibrating 3 realistic CRC individual-level models using a Bayesian approach.

artificial neural networks↗
NASA NTRS2023

Survival of Juvenile Florida Scrub-Jays is Habitat Specific, Positively Correlated With Month and Negatively Correlated With Male Breeder Death

Juvenile survival in birds is difficult to estimate but this vital rate can be an important consideration for management decisions. We estimated juvenile survival of cooperatively breeding Florida Scrub-Jays (Aphelocoma coerulescens) in a landscape degraded by fire suppression and fragmentation using data from marked (n = 325) and unmarked juveniles (n = 1,306) with an integrated hierarchical Bayesian model. To assess the combined analyses, we also analyzed these datasets separately, with a Cormack-Jolly-Seber (CJS) model (marked) and young model (unmarked). Our data consisted of monthly censuses of territorial family groups from Florida Scrub-Jay populations in East Central Florida collected over a 22-yr period. Juvenile survival was estimated from July when young Florida Scrub-Jays begin developing independence to March when they become first year individuals and grouped according to the habitat quality class of their natal territory that were based on shrub height (with intermediate shrub heights being optimal and short and tall shrub heights being suboptimal) and the presence of sandy openings (the preferred open having many sandy openings; closed not having enough). Parameter estimates in the combined analysis were intermediate to the separate analyses. Notable differences among the separate analyses were that suboptimal habitat survival was lower in the unmarked analysis, the unmarked analysis showed a linear effect of time not seen in the marked analysis, and there was an effect of male breeder death in the marked but not unmarked analysis. The combined data analysis provided more inference than did either data set analyzed separately including juveniles in optimal-closed territories unexpectedly had higher survival than those in optimal-open, survival increased through time, and male breeder death had a negative effect on survival. This study suggests that optimal-closed habitat may play an important role in juvenile Florida Scrub-Jay survival perhaps by providing better cover from predators and warrants further investigation for management implications.

Florida Scrub-Jay↗
DOE OSTI2024

PyOED: An Extensible Suite for Data Assimilation and Model-Constrained Optimal Design of Experiments

This article describes PyOED, a highly extensible scientific package that enables developing and testing model-constrained optimal experimental design (OED) for inverse problems. Specifically, PyOED aims to be a comprehensive Python toolkit for model-constrained OED. The package targets scientists and researchers interested in understanding the details of OED formulations and approaches. It is also meant to enable researchers to experiment with standard and innovative OED technologies with a wide range of test problems (e.g., simulation models). OED, inverse problems (e.g., Bayesian inversion), and data assimilation (DA) are closely related research fields, and their formulations overlap significantly. Thus, PyOED is continuously being expanded with a plethora of Bayesian inversion, DA, and OED methods as well as new scientific simulation models, observation error models, and observation operators. These pieces are added such that they can be permuted to enable testing OED methods in various settings of varying complexities. The PyOED core is completely written in Python and utilizes the inherent object-oriented capabilities; however, the current version of PyOED is meant to be extensible rather than scalable. Specifically, PyOED is developed to “enable rapid development and benchmarking of OED methods with minimal coding effort and to maximize code reutilization.” This article provides a brief description of the PyOED layout and philosophy and provides a set of exemplary test cases and tutorials to demonstrate the potential of the package.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Role of the likelihood for elastic scattering uncertainty quantification

In the last decade, uncertainty quantification (UQ) for optical model potentials (OMPs) has become a focal point for nuclear reaction theory, and several competing approaches for OMP UQ have recently been developed. Here, we clarify recent efforts to compare frequentist and Bayesian approaches in the context of OMP UQ [G. B. King et al., Phys. Rev. Lett. 122, 232502 (2019)]. We replicate a portion of that OMP UQ study but use independent statistical tools. Specifically, we compare two methods for OMP parameter inference from elastic scattering data: the Levenberg-Marquardt algorithm for χ 2 minimization on one hand and Markov chain Monte Carlo (MCMC) sampling on the other. Separately, we assess the common practice of using a renormalized likelihood (χ 2 /N), N being the number of data points, instead of the canonical weighted-least-squares likelihood (χ 2 ), as a way of accounting for unknown data correlations. Here, we show that for a generic linear model and for a five-parameter OMP analysis, frequentist and uniform-prior Bayesian approaches recover the same optimum and uncertainty estimates—not systematically larger uncertainties for the Bayesian approach, as was concluded in G. B. King et al., Phys. Rev. Lett. 122, 232502 (2019). Further, we show that if an additional, near-degenerate parameter is introduced into the same OMP analysis such that the parameter posterior becomes non-Gaussian, then covariance-based estimates of uncertainty become unreliable. Finally, we show that regardless of optimization approach, if χ 2 /N is used for the likelihood, the resulting parametric uncertainties increase by $\sqrt{N}$, and that this is responsible for the conclusions drawn in the revisited study. Based on our replication results, we find that a fortuitous cancellation of unreported errors and the renormalization factor can lead to improvement in empirical coverages, as was the case in the original comparative study. We emphasize that developing and applying a realistic likelihood function is an essential task in a UQ analysis, and that several recent UQ studies that employed a renormalized likelihood (i.e., including a 1/N factor) may have yielded unrealistically large uncertainties for elastic-scattering observables. If the parameter posterior deviates from multivariate-normal, a sampling-based approach like MCMC has a clear advantage over methods that assume the Laplace approximation holds. We note that empirical coverage can serve as an important internal check for the analyst whose model or data may have additional, unaccounted-for uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Holocene paleoclimate change in the western US: The importance of chronology in discerning patterns and drivers

We report sediment in lakes and meadows forms a powerful archive that can be used to reconstruct environmental change through time. Reconstructions of lake level, of chemical, biological, and hydrological conditions, and of surrounding vegetation provide detailed information about past climate conditions, both locally and regionally. Indeed, most of our current knowledge of centennial- to millennial-scale climate variability in the arid western United States, where information about past hydroclimate is particularly important, comes from such sediment-based reconstructions. The pressing need for robust, precise predictions of future conditions is a significant motivation for paleoclimate science, and current research questions frequently require Holocene reconstructions to be resolved at sub-centennial timescales. Increasingly, regional syntheses seek to identify synoptic-scale patterns similar to those defined from modern observations (seasonal, interannual, multi-decadal, etc.) or to compare with the output of climate model simulations. However, the age control on existing records, especially those more than about 20 years old, is often sufficient only for millennial-scale interpretation. Here we assess the age control for 84 published and unpublished records from lakes and meadows in the Great Basin, California, and desert southwest, and use Bayesian modeling to evaluate the 95% uncertainty ranges for the 42 best-dated records. In the Late Holocene, about half of the 42 records have <400-year mean uncertainty ranges; however, high-precision age control is especially critical for young records, used to develop an accurate understanding of a proxy’s response to known climate variations. In the Middle Holocene, records vary from 400 to >800-year mean uncertainty and records of the Early Holocene have 600- to >1400-year mean uncertainty ranges. We find that the largest control on modeled uncertainties is dating density, with at least 2 dates/kyr being optimal and suggest obtaining “range-finder” dates at the onset of a study to better predict the total number of dates needed for an adequate age model. Such a density avoids a commonly observed phenomenon of significant peaks in uncertainty arising in gaps between age control points. Analysis of the uncertainties associated with proxy shifts reveal that more than half are >400 years. Although such large uncertainties currently prevent sub-centennial interpretations in most cases, increased dating density, strategic use of limited funds (including budgeting for a 2 date/kyr minimum at the proposal stage), construction of age-depth models with Bayesian methods, and critical evaluation of chronological uncertainty will shed light on past climate variability at finer timescales, enhancing our understanding of global and regional drivers of western U.S. climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Human limits in machine learning: prediction of potato yield and disease using soil microbiome data

Abstract Background The preservation of soil health is a critical challenge in the 21st century due to its significant impact on agriculture, human health, and biodiversity. We provide one of the first comprehensive investigations into the predictive potential of machine learning models for understanding the connections between soil and biological phenotypes. We investigate an integrative framework performing accurate machine learning-based prediction of plant performance from biological, chemical, and physical properties of the soil via two models: random forest and Bayesian neural network. Results Prediction improves when we add environmental features, such as soil properties and microbial density, along with microbiome data. Different preprocessing strategies show that human decisions significantly impact predictive performance. We show that the naive total sum scaling normalization that is commonly used in microbiome research is one of the optimal strategies to maximize predictive power. Also, we find that accurately defined labels are more important than normalization, taxonomic level, or model characteristics. ML performance is limited when humans can’t classify samples accurately. Lastly, we provide domain scientists via a full model selection decision tree to identify the human choices that optimize model prediction power. Conclusions Our study highlights the importance of incorporating diverse environmental features and careful data preprocessing in enhancing the predictive power of machine learning models for soil and biological phenotype connections. This approach can significantly contribute to advancing agricultural practices and soil health management.

Aghdam, Rosa↗
DOE OSTI2020

The Sixth Data Release of the Radial Velocity Experiment (Rave). II. Stellar Atmospheric Parameters, Chemical Abundances, and Distances

We present part 2 of the sixth and final Data Release (DR6) of the Radial Velocity Experiment (Rave), a magnitude-limited (9<I<12) spectroscopic survey of Galactic stars randomly selected in Earth’s southern hemisphere. The Rave medium-resolution spectra (R ∼ 7500) cover the Ca triplet region (8410–8795 Å) and span the complete time frame from the start of Rave observations on 2003 April 12 to their completion on 2013 April 4. In the second of two publications, we present the data products derived from 518,387 observations of 451,783 unique stars using a suite of advanced reduction pipelines focusing on stellar atmospheric parameters, in particular purely spectroscopically derived stellar atmospheric parameters (T{sub eff}, logg, and the overall metallicity), enhanced stellar atmospheric parameters inferred via a Bayesian pipeline using Gaia DR2 astrometric priors, and asteroseismically calibrated stellar atmospheric parameters for giant stars based on asteroseismic observations for 699 K2 stars. In addition, we provide abundances of the elements Fe, Al, and Ni, as well as an overall [α/Fe] ratio obtained using a new pipeline based on the GAUGUIN optimization method that is able to deal with variable signal-to-noise ratios. The Rave DR6 catalogs are cross-matched with relevant astrometric and photometric catalogs, and are complemented by orbital parameters and effective temperatures based on the infrared flux method. The data can be accessed via the Rave website (http://rave-survey.org) or the Vizier database.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Uncertainty quantification and reliability assessment for intermodal freight transportation

Intermodal freight optimization models support cost-effective, low-emission, and timely goods movement by coordinating trucks, rail, and barges. These models determine optimal flows, routing, and modal switches while respecting infrastructure and operational constraints. However, their real-world utility is often undermined by pervasive uncertainties-such as fluctuating transportation costs and emissions, variable terminal capacities, and uncertain freight demand-that distort key performance outcomes, including total system cost, carbon footprint, and transit time reliability. This study presents a structured framework for quantifying uncertainty in intermodal freight transportation (IFT) optimization. The framework evaluates how input uncertainty affects system performance and reliability, a critical need for ensuring that model-based decisions remain robust under real-world variability, especially amid volatile fuel prices, shifting demand, and growing disruptions. It integrates three complementary methods: (1) Sobol-based global sensitivity analysis to identify influential parameters affecting cost, emissions, and transit time, (2) Monte Carlo-based capacity perturbation analysis to assess robustness under probabilistic facility disruptions, and (3) Monte Carlo filtering with Bayesian inference to detect threshold-based performance vulnerabilities. The results highlight diesel truck unit cost as the dominant driver of variability. To improve system resilience, planners should prioritize uncertainty in fuel-related parameters when designing intermodal strategies.

Intermodal freight transportation↗
NASA NTRS2005

Gesture Based Control and EMG Decomposition

This paper presents two probabilistic developments for use with Electromyograms (EMG). First described is a new-electric interface for virtual device control based on gesture recognition. The second development is a Bayesian method for decomposing EMG into individual motor unit action potentials. This more complex technique will then allow for higher resolution in separating muscle groups for gesture recognition. All examples presented rely upon sampling EMG data from a subject's forearm. The gesture based recognition uses pattern recognition software that has been trained to identify gestures from among a given set of gestures. The pattern recognition software consists of hidden Markov models which are used to recognize the gestures as they are being performed in real-time from moving averages of EMG. Two experiments were conducted to examine the feasibility of this interface technology. The first replicated a virtual joystick interface, and the second replicated a keyboard. Moving averages of EMG do not provide easy distinction between fine muscle groups. To better distinguish between different fine motor skill muscle groups we present a Bayesian algorithm to separate surface EMG into representative motor unit action potentials. The algorithm is based upon differential Variable Component Analysis (dVCA) [l], [2] which was originally developed for Electroencephalograms. The algorithm uses a simple forward model representing a mixture of motor unit action potentials as seen across multiple channels. The parameters of this model are iteratively optimized for each component. Results are presented on both synthetic and experimental EMG data. The synthetic case has additive white noise and is compared with known components. The experimental EMG data was obtained using a custom linear electrode array designed for this study.

Wheeler, Kevin R.↗
NASA NTRS2015

Piloted Simulator Evaluation of Maneuvering Envelope Information for Flight Crew Awareness

The implementation and evaluation of an efficient method for estimating safe aircraft maneuvering envelopes are discussed. A Bayesian approach is used to produce a deterministic algorithm for estimating aerodynamic system parameters from existing noisy sensor measurements, which are then used to estimate the trim envelope through efficient high- fidelity model-based computations of attainable equilibrium sets. The safe maneuverability limitations are extended beyond the trim envelope through a robust reachability analysis derived from an optimal control formulation. The trim and maneuvering envelope limits are then conveyed to pilots through three axes on the primary flight display. To evaluate the new display features, commercial airline crews flew multiple challenging approach and landing scenarios in the full motion Advanced Concepts Flight Simulator at NASA Ames Research Center, as part of a larger research initiative to investigate the impact on the energy state awareness of the crew. Results show that the additional display features have the potential to significantly improve situational awareness of the flight crew.

maneuvers↗
DOE OSTI2024

Cyclotron radiation emission spectroscopy of electrons from tritium $β$ decay and 83m Kr internal conversion

Project 8 has developed a novel technique, cyclotron radiation emission spectroscopy (CRES), for direct neutrino mass measurements. A CRES-based experiment on the beta spectrum of tritium has been carried out in a small-volume apparatus. Here, we provide a detailed account of the experiment, focusing on systematic effects and analysis techniques. In a Bayesian (frequentist) analysis, we measure the tritium endpoint as ${18}$ ${553}_{—19}^{+18}$ (${18}$ ${548}_{—19}^{+19}$) eV and set upper limits of 155 (152) eV (90% C.L.) on the neutrino mass. No background events are observed beyond the endpoint in 82 days of running. We also demonstrate an energy resolution of 1.66 ± 0.19 eV in a resolution-optimized magnetic trap configuration by measuring 83m Kr 17.8-keV internal-conversion electrons. These measurements establish CRES as a low-background, high-resolution technique with the potential to advance neutrino mass sensitivity

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

A Bayesian Learning Approach to Wireless Outdoor Heatmap Construction using Deep Gaussian Process

We present a novel Bayesian learning approach to outdoor radio heatmap construction utilizing deep Gaussian process (GP). The proposed approach employs a two-layer hierarchy which consists of two cascaded Gaussian processes that are capable of modeling more complex input-output relations than standard single-layer Gaussian processes. Since deriving the exact model likelihood is challenging, a lower bound is optimized instead so that gradient descent-based methods can be performed to find out the optimal model parameters. Typically, inducing points are used in GPs to facilitate low-rank approximation of covariance (kernel) matrices for computation speedup. However, the inaccuracy induced by inducing points can accumulate when stacking multiple layers of GP which may hinder the performance of deep GP. Moreover, since inducing points need to be learned, having them at all layers of deep GP also incurs computational burden. To overcome the above challenges, in contrast to the canonical deep GP model, we use a modified architecture where a full standard GP resides in the first layer and inducing points are only introduced for the second layer. This modified architecture strikes a balance between model accuracy and training complexity. In the proposed model, the noise parameter of the first GP layer is also eliminated to improve the training efficiency as the noise parameter at the output of the second layer suffices to model the uncertainty in the output. The proposed approach is evaluated on real-world datasets, in the form of location-Received Signal Strength (RSS) pairs, collected from the Platform for Open Wireless Data-driven Experimental Research (POWDER) located at the campus of the University of Utah. Experiment results show that the proposed approach can achieve smaller prediction errors on various training and testing data configurations than DNN-based and GP-based methods.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Multifidelity Ensemble Kalman Filtering Using Surrogate Models Defined by Theory-Guided Autoencoders

Data assimilation is a Bayesian inference process that obtains an enhanced understanding of a physical system of interest by fusing information from an inexact physics-based model, and from noisy sparse observations of reality. The multifidelity ensemble Kalman filter (MFEnKF) recently developed by the authors combines a full-order physical model and a hierarchy of reduced order surrogate models in order to increase the computational efficiency of data assimilation. The standard MFEnKF uses linear couplings between models, and is statistically optimal in case of Gaussian probability densities. This work extends the MFEnKF into to make use of a broader class of surrogate model such as those based on machine learning methods such as autoencoders non-linear couplings in between the model hierarchies. We identify the right-invertibility property for autoencoders as being a key predictor of success in the forecasting power of autoencoder-based reduced order models. We propose a methodology that allows us to construct reduced order surrogate models that are more accurate than the ones obtained via conventional linear methods. Numerical experiments with the canonical Lorenz'96 model illustrate that nonlinear surrogates perform better than linear projection-based ones in the context of multifidelity ensemble Kalman filtering. We additionality show a large-scale proof-of-concept result with the quasi-geostrophic equations, showing the competitiveness of the method with a traditional reduced order model-based MFEnKF.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Thermodynamics and Kinetics of Phase Transformations in Energy Materials (Final Report)

The primary goal of this program is to develop computational tools and methodology for enabling a shift from empirical trial-and-error driven materials discovery towards data and information technology driven design of materials with targeted functional properties. Both thermodynamic and kinetic factors need to be taken into account when designing new materials. Thermodynamics sets the necessary-but-not-sufficient conditions for the suitability of a particular material in a given application, while the kinetics controls the rates of microscopic processes and hence the performance in energy applications (e.g., power in energy storage, conversion efficiencies in solar cells and thermoelectrics, chemical activity in catalysis). The complexity of these phenomena makes computational design difficult, not least due to the lack of suitable theoretical methods and computational tools. To address these needs, we develop systematic, quantitatively accurate first-principles methods to address two important problems: (i) predict and optimize the thermodynamics of materials over a large composition and structure space, and (ii) model kinetic processes such as mass and heat transport in crystalline solids under non-equilibrium conditions. These tasks are addressed by combining high-throughput computation with automatic construction of accurate lattice models using mathematically rigorous methods of information theory, such as compressive sensing and Bayesian inference.

36 MATERIALS SCIENCE↗