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Results for “variational inference”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Scaling and merging time-resolved pink-beam diffraction with variational inference

Time-resolved x-ray crystallography (TR-X) at synchrotrons and free electron lasers is a promising technique for recording dynamics of molecules at atomic resolution. While experimental methods for TR-X have proliferated and matured, data analysis is often difficult. Extracting small, time-dependent changes in signal is frequently a bottleneck for practitioners. Recent work demonstrated this challenge can be addressed when merging redundant observations by a statistical technique known as variational inference (VI). However, the variational approach to time-resolved data analysis requires identification of successful hyperparameters in order to optimally extract signal. In this case study, we present a successful application of VI to time-resolved changes in an enzyme, DJ-1, upon mixing with a substrate molecule, methylglyoxal. We present a strategy to extract high signal-to-noise changes in electron density from these data. Furthermore, we conduct an ablation study, in which we systematically remove one hyperparameter at a time to demonstrate the impact of each hyperparameter choice on the success of our model. We expect this case study will serve as a practical example for how others may deploy VI in order to analyze their time-resolved diffraction data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Variational inference of effective range parameters for 3 He− 4 He scattering

We use two different methods, Monte Carlo sampling and variational inference (VI), to perform a Bayesian calibration of the effective-range parameters in 3 He– 4 He elastic scattering. The parameters are calibrated to data from a recent set of 3 He– 4 He elastic scattering differential cross section measurements. Analysis of these data for E lab ≤ 4.3 MeV yields a unimodal posterior for which both methods obtain the same structure. However, the effective-range expansion amplitude does not account for the 7/2 − state of 7 Be so, even after calibration, the description of data at the upper end of this energy range is poor. The data up to E lab = 2.6 MeV can be well described, but calibration to this lower-energy subset of the data yields a bimodal posterior. After adapting VI to treat such a multi-modal posterior we find good agreement between the VI results and those obtained with parallel-tempered Monte Carlo sampling.

effective field theory↗
NASA NTRS1994

Dynamical influences on the moment of inertia tensor from lateral viscosity variations inferred from seismic tomographic models

We have investigated the influences of lateral variations of viscosity on the moment of inertia tensor from viscous flows due to the density anomalies in the mantle inferred from seismic tomographic models. The scaling relations between the density and the seismic anomalies is taken as either a constant or a function increasing with depth in accord with the recent high-pressure experimental studies. The viscosity is taken as an exponential function of the 3D density anomaly. In models with an isoviscous background, the effects on the perturbed moment of inertia tensor from the lateral viscosity variations are smaller than those due to variations in the radial viscosity profiles. In mantle models with a background viscosity increasing with depth, the influences of the lateral viscosity variations are significant. The most striking feature in the latter case is that the two off-diagonal elements delta I(sub xz) and delta I(sub yz) in the inertia tensor exhibit greatest sensitivity to lateral variations of the viscosity. While the other elements of the inertia change by only about a few tens of percent in the range of lateral viscosity contrast considered (less than 300), delta I(sub xz) and delta I(sub yz) can vary up to 40 times even with a change in sign, depending on the radial viscosity stratification and the location of the strongest lateral variations. The increase in the velocity-density scaling relation with depth can reduce the influences of the lateral viscosity variations, but it does not change the overall sensitive nature of delta I(sub xz) and delta I(sub yz). This study demonstrates clearly that the lateral viscosity variations, especially in the upper mantle, must be considered in the determination of long-term polar wander, since the variations in the delta I(sub xz) and delta I(sub yz) terms are directly responsible for exciting rotational movements.

Zhang, Shuxia↗
NASA NTRS1985

Dynamics of two-year cosmic ray variations inferred from the data of spacecraft and stratospheric measurements and from the neutron monitor data in 1959-1981

The two year cosmic ray variations are studied using the spacecraft measurements of 1967 to 1976, the sonde measurements at high latitudes in the stratosphere (Murmansk, Mirny), and the neutron monitor data of 1959 to 1981. The two year variations are most pronounced from 1967 to 1975. An anticorrelation is observed between the two year variations in cosmic rays and in geomagnetic activity.

Charakhchyan, T. N.↗
NASA NTRS2005

Zonal-Mean Temperature Variations Inferred from SABER Measurements on TIMED Compared with UARS Observations

In the Numerical Spectral Model (NSM, Mayr et al., 2003), small-scale gravity waves propagating in the north/south direction can generate zonal mean (m = 0) meridional wind oscillations with periods between 2 and 4 months. These oscillations tend to be confined to low latitudes and have been interpreted to be the meridional counterpart of the wave-driven Quasi Biennial Oscillation in the zonal circulation. Wave driven meridional winds across the equator should generate, due to dynamical heating and cooling, temperature oscillations with opposite phase in the two hemispheres. We have analyzed SABER temperature measurements in the altitude range between 55 and 95 km to investigate the existence such variations. Because there are also strong tidal signatures (up to approximately 20 K) in the data, our algorithm estimates both mean values and tides together from the data. Based on SABER temperature data, the intra-annual variations with periods between 2 and 4 months can have amplitudes up to 5 K or more, depending on the altitude. Their amplitudes are in qualitative agreement with those inferred Erom UARS data (from different years). The SABER temperature variations also reveal pronounced hemispherical asymmetries, which are qualitatively consistent with wave driven meridional wind oscillations across the equator. Oscillations with similar periods have been seen in the meridional winds based on UARS data (Huang and Reber, 2003).

Huang, Frank T.↗
NASA NTRS2001

Horizontal Temperature Variability in the Stratosphere: Global Variations Inferred from CRISTA Data

In two separate orbital campaigns (November, 1994 and August, 1997), the Cryogenic Infrared Spectrometers and Telescopes for the Atmosphere (CRISTA) instrument acquired global stratospheric data of high accuracy and high spatial resolution. The standard limb-scanned CRISTA measurements resolved atmospheric spatial structures with vertical dimensions greater than or equal to 1.5 - 2 km and horizontal dimensions is greater than or equal to 100 - 200 km. A fluctuation analysis of horizontal temperature distributions derived from these data is presented. This method is somewhat complementary to conventional power-spectral analysis techniques.

FLUCTUATION ANALYSIS↗
NASA NTRS1983

Inference of variations in the gravity field from satellite-to-satellite range rate

An analytic scheme for inferring variations of the gravity field from satellite-to-satellite range rate (low-low) is developed. As a test, it is applied to a pair of satellites in polar orbit, at altitude 160 km and spacing 100 km, with 72 data points per revolution. An assumed gravity field of tesseral spherical harmonics up to the eighth degree is completely recovered in three iterations over 64 revolutions. It is apparent that data points at regular intervals enable the use of data analysis techniques that avoid massive matrix inversions.

Kaula, W. M.↗
DOE OSTI2025

Jensen–Shannon divergence based novel loss functions for Bayesian neural networks

Bayesian neural networks (BNNs) are state-of-the-art machine learning methods that can naturally regularize and systematically quantify uncertainties using their stochastic parameters. Kullback–Leibler (KL) divergence-based variational inference used in BNNs suffer from unstable optimization and challenges in approximating light-tailed posteriors due to the unbounded nature of the KL divergence. To resolve these issues, we formulate a novel loss function for BNNs based on a new modification to the generalized Jensen–Shannon (JS) divergence, which is bounded. In addition, we propose a Geometric JS divergence-based loss, which is computationally efficient since it can be evaluated analytically. We found that the JS divergence-based variational inference is intractable, and hence employed a constrained optimization framework to formulate these losses. Our theoretical analysis and empirical experiments on multiple regression and classification data sets suggest that the proposed losses perform better than the KL divergence-based loss, especially when the data sets are noisy or biased. Specifically, there are approximately 5% and 8% improvements in accuracy for a noise-added CIFAR-10 dataset and a regression dataset, respectively. There is about 13% reduction in false negative predictions of a biased histopathology dataset. Additionally, we quantify and compare the uncertainty metrics for the regression and classification tasks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Learning genetic perturbation effects with variational causal inference

Advances in sequencing technologies have enhanced the understanding of gene regulation in cells. In particular, Perturb-seq has enabled high-resolution profiling of the transcriptomic response to genetic perturbations at the single-cell level. This understanding has implications in functional genomics and potentially for identifying therapeutic targets. Various computational models have been developed to predict perturbational effects. While deep learning models excel at interpolating observed perturbational data, they tend to overfit in the lack of enough data and may not generalize well to unseen perturbations. In contrast, mechanistic models, such as linear causal models based on gene regulatory networks, hold greater potential for extrapolation, as they encapsulate regulatory information that can predict responses to unseen perturbations. However, their application has been limited to small studies due to overly simplistic assumptions, making them less effective in handling noisy, large-scale single-cell data. We propose a hybrid approach that combines a mechanistic causal model with variational deep learning, termed Single Cell Causal Variational Autoencoder (SCCVAE). The mechanistic model employs a learned regulatory network to represent perturbational changes as shift interventions that propagate through the learned network. SCCVAE integrates this mechanistic causal model into a variational autoencoder, generating rich, comprehensive transcriptomic responses. Our results indicate that SCCVAE exhibits superior performance over current state-of-the-art baselines for extrapolating to predict unseen perturbational responses. Additionally, for the observed perturbations, the latent space learned by SCCVAE allows for the identification of functional perturbation modules and simulation of single-gene knockdown experiments of varying penetrance, presenting a robust tool for interpreting and interpolating perturbational responses at the single-cell level.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Simultaneous global and local clustering in multiplex networks with covariate information

Understanding both global and layer-specific group structures is useful for uncovering complex patterns in networks with multiple interaction types. In this work, we introduce a new model, the hierarchical multiplex stochastic blockmodel, which simultaneously detects communities within individual layers of a multiplex network while inferring a global node clustering across the layers. A stochastic blockmodel is assumed in each layer, with probabilities of layer-level group memberships determined by a node’s global group assignment. Our model uses a Bayesian framework, employing a probit stick-breaking process to construct node-specific mixing proportions over a set of shared Griffiths–Engen–McCloseky distributions. These proportions determine layer-level community assignment, allowing for an unknown and varying number of groups across layers, while incorporating nodal covariate information to inform the global clustering. We propose a scalable variational inference procedure with parallelisable updates for application to large networks. Extensive simulation studies demonstrate our model’s ability to accurately recover both global and layer-level clusters in complicated settings, and applications to real data showcase the model’s effectiveness in uncovering interesting latent network structure.

community detection↗
DOE OSTI2026

Multi-Modal Bayesian Neural Network Surrogates with Conjugate Last-Layer Estimation

As data collection and simulation capabilities advance, multi-modal learning, the task of learning from multiple modalities and sources of data, is becoming an increasingly important area of research. Surrogate models that learn from data of multiple auxiliary modalities to support the modeling of a highly expensive quantity of interest have the potential to aid outer loop applications such as optimization, inverse problems, or sensitivity analyses when multi-modal data are available. We develop two multi-modal Bayesian neural network surrogate models and leverage conditionally conjugate distributions in the last layer to estimate model parameters using stochastic variational inference (SVI). We provide a method to perform this conjugate SVI estimation in the presence of partially missing observations. Here, we demonstrate improved prediction accuracy and uncertainty quantification compared to unimodal surrogate models for both scalar and time series data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Spike-and-Slab Shrinkage Priors for Structurally Sparse Bayesian Neural Networks

Network complexity and computational efficiency have become increasingly significant aspects of deep learning. Sparse deep learning addresses these challenges by recovering a sparse representation of the underlying target function by reducing heavily overparameterized deep neural networks. Specifically, deep neural architectures compressed via structured sparsity (e.g., node sparsity) provide low-latency inference, higher data throughput, and reduced energy consumption. In this article, we explore two well-established shrinkage techniques, Lasso and Horseshoe, for model compression in Bayesian neural networks (BNNs). To this end, we propose structurally sparse BNNs, which systematically prune excessive nodes with the following: 1) spike-and-slab group Lasso (SS-GL) and 2) SS group Horseshoe (SS-GHS) priors, and develop computationally tractable variational inference, including continuous relaxation of Bernoulli variables. We establish the contraction rates of the variational posterior of our proposed models as a function of the network topology, layerwise node cardinalities, and bounds on the network weights. Furthermore, we empirically demonstrate the competitive performance of our models compared with the baseline models in prediction accuracy, model compression, and inference latency.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1971

Geomagnetic storm fields near a synchronous satellite.

An apparent early recovery of the main phase of geomagnetic storms at the distance of the synchronous satellite is examined in terms of changing electric current distributions in the magnetosphere during magnetic storms. It is suggested that a rapid recession of the edge of the plasma sheet (after the advance toward the earth during an early epoch of the main phase) is partly responsible for the early recovery. Relevant plasma sheet variations during geomagnetic storms are found to be in agreement with the inferred variations.

Kawasaki, K.↗
NASA NTRS1974

Comparison of atomic oxygen measurements by incoherent scatter and satellite-borne mass spectrometer techniques

Atomic oxygen densities determined by the incoherent scatter technique are compared to densities deduced from satellite-borne mass spectrometer measurements and are found to agree within experimental error. The diurnal variations inferred from the incoherent scatter measurements do show, however, some departure from diurnal variations found by modeling the mass spectrometer results. Some implications of these departures are briefly discussed.

Hedin, A. E.↗