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At least 469 records · Page 26

Structural constraint integration in a generative model for the discovery of quantum materials

Billions of organic molecules have been computationally generated, yet functional inorganic materials remain scarce due to limited data and structural complexity. Here, in this work, we introduce Structural Constraint Integration in a GENerative model (SCIGEN), a framework that enforces geometric constraints, such as honeycomb and kagome lattices, within diffusion-based generative models to discover stable quantum materials candidates. SCIGEN enables conditional sampling from the original distribution, preserving output validity while guiding structural motifs. This approach generates ten million inorganic compounds with Archimedean and Lieb lattices, over 10% of which pass multistage stability screening. High-throughput density functional theory calculations on 26,000 candidates shows over 95% convergence and 53% structural stability. A graph neural network classifier detects magnetic ordering in 41% of relaxed structures. Furthermore, we synthesize and characterize two predicted materials, TiPd 0.22 Bi 0.88 and Ti 0.5 Pd 1.5 Sb, which display paramagnetic and diamagnetic behaviour, respectively. Our results indicate that SCIGEN provides a scalable path for generating quantum materials guided by lattice geometry.

36 MATERIALS SCIENCE↗

Resolution of sensory ambiguities for gaze stabilization requires a second neural integrator

The ability to simultaneously move in the world and maintain stable visual perception depends critically on the contribution of vestibulo-ocular reflexes (VORs) to gaze stabilization. It is traditionally believed that semicircular canal signals drive compensatory responses to rotational head disturbances (rotational VOR), whereas otolith signals compensate for translational movements [translational VOR (TVOR)]. However, a sensory ambiguity exists because otolith afferents are activated similarly during head translations and reorientations relative to gravity (i.e., tilts). Extra-otolith cues are, therefore, necessary to ensure that dynamic head tilts do not elicit a TVOR. To investigate how extra-otolith signals contribute, we characterized the temporal and viewing distance-dependent properties of a TVOR elicited in the absence of a lateral acceleration stimulus to the otoliths during combined translational/rotational motion. We show that, in addition to otolith signals, angular head position signals derived by integrating sensory canal information drive the TVOR. A physiological basis for these results is proposed in a model with two distinct integration steps. Upstream of the well known oculomotor velocity-to-position neural integrator, the model incorporates a separate integration element that could represent the "velocity storage integrator," whose functional role in the oculomotor system has so far remained controversial. We propose that a key functional purpose of the velocity storage network is to temporally integrate semicircular canal signals, so that they may be used to extract translation information from ambiguous otolith afferent signals in the natural and functionally relevant bandwidth of head movements.

Non-NASA Center↗

Predictive Modeling for Differential Diagnosis and Mortality Risk Assessment

The prevalence of electronic health record (EHR) systems has brought prodigious biomedical informatics opportunity. Automated machine learning methods can effectively utilize such data and have become common tools for healthcare predictive modeling. Researches in medical informatics have explored the potential of deep learning and classical models in emergent care scenarios. In particular, predicting differential diagnoses for admissions have proven useful in decreasing unnecessary lab tests and improving inpatient triage decision-making. Moreover, identification of high-risk patients for in-hospital mortality is vitally important to maximize allocation of medical resources.The Medical Information Mart for Intensive Care (MIMIC-III) database, containing de-identified critical care inpatient was used in our study. This data set captures hospital patient laboratory measurements, pharmacologic prescriptions, diagnostic data and procedure event recordings. When considering adult patients and discounting admissions with ICU length of stay less than 24 hours, there were 37,787 unique admissions and 30,414 total patients. We examined the top 25 most prevalent ICD-9 group-level disease specificities in MIMIC-III using a multi-label classification model. In-hospital mortality was modeled as binary classification with 4,155 (13%) adult patients that expired, of which 3,138 (75.5%) were in the ICU setting. The metrics AUC, F1 score, sensitivity and specificity values calculated for each disease label measured prediction performance.The usage of ICD-9 group codes reduced feature dimension from 14,567 to 942 and greatly improved distribution of patient diagnostic categories. Disease temporal patterns were captured by considering the most frequently sampled 6 vital signs and 13 laboratory values. Missing data were imputed at each time-stamp. Time-series raw hourly average values were converted into 5 summary features (mean, standard deviation, number of observations, min & max values). Patient demographic variables such as age, gender, marital status and ethnicity were also factored into the modeling. Choi et al showed that contextual embedding of medical data, diagnostic and procedural codes alone can predict future diagnoses with sensitivity as high as 0.79. We utilized an embedding technique called word2vec which allowed sparse representations of medical history to be transformed into dense word vectors. The mappings captured contextual information by treating each admission as a sentence and learning the most likely neighboring words in a sliding window fashion. Binary and multi-label classification was achieved via collapse models, which do not consider temporal information, as well as recurrent neural networks with regularization, Softmax output layer activation together with categorical cross-entropy as the loss function.

US Army collaboration↗

PopGNN: Graph Neural Network-Based Flexible Future Population Forecasting Model

Accurate population forecasts is important to plan critical infrastructure and services, from housing and education to healthcare and transport. However, traditional population prediction studies have only employed traditional machine learning models limited to capture complex spatial interdependencies and patterns. Althogh recently computer vision-based framework was introduced with with promising accuracy, it has critical limitations for real-world planning applications: it function only at fixed spatial resolutions, restricting their use in diverse boundaries such as census tracts, neighborhoods, or administrative zones. Therefore, this study suggests a Graph Neural Network (GNN)-based population prediction framework, called PopGNN. This model recorded remarkable performance compared with state-of-the-art models and traditional baseline models in the grid and administrative boundaries. Furthermore, our framework achieved comparable predictive accuracy to a computer vision-based model in both the South Korea and Tennessee case studies. Consequently, this study is valuable in that a single model can provide accurate population forecasts that address diverse planning demands, ranging from granular grid-level estimates for precise service allocation and facility location planning to aggregate administrative-level forecasts for macro-scale regional policy and resource distribution.

97 MATHEMATICS AND COMPUTING↗

Neural network application to aircraft control system design

The feasibility of using artificial neural network as control systems for modern, complex aerospace vehicles is investigated via an example aircraft control design study. The problem considered is that of designing a controller for an integrated airframe/propulsion longitudinal dynamics model of a modern fighter aircraft to provide independent control of pitch rate and airspeed responses to pilot command inputs. An explicit model following controller using H infinity control design techniques is first designed to gain insight into the control problem as well as to provide a baseline for evaluation of the neurocontroller. Using the model of the desired dynamics as a command generator, a multilayer feedforward neural network is trained to control the vehicle model within the physical limitations of the actuator dynamics. This is achieved by minimizing an objective function which is a weighted sum of tracking errors and control input commands and rates. To gain insight in the neurocontrol, linearized representations of the nonlinear neurocontroller are analyzed along a commanded trajectory. Linear robustness analysis tools are then applied to the linearized neurocontroller models and to the baseline H infinity based controller. Future areas of research identified to enhance the practical applicability of neural networks to flight control design.

Troudet, Terry↗

Neural network application to aircraft control system design

The feasibility of using artificial neural networks as control systems for modern, complex aerospace vehicles is investigated via an example aircraft control design study. The problem considered is that of designing a controller for an integrated airframe/propulsion longitudinal dynamics model of a modern fighter aircraft to provide independent control of pitch rate and airspeed responses to pilot command inputs. An explicit model following controller using H infinity control design techniques is first designed to gain insight into the control problem as well as to provide a baseline for evaluation of the neurocontroller. Using the model of the desired dynamics as a command generator, a multilayer feedforward neural network is trained to control the vehicle model within the physical limitations of the actuator dynamics. This is achieved by minimizing an objective function which is a weighted sum of tracking errors and control input commands and rates. To gain insight in the neurocontrol, linearized representations of the nonlinear neurocontroller are analyzed along a commanded trajectory. Linear robustness analysis tools are then applied to the linearized neurocontroller models and to the baseline H infinity based controller. Future areas of research are identified to enhance the practical applicability of neural networks to flight control design.

Troudet, Terry↗

Learning broken symmetries with approximate invariance

Recognizing symmetries in data allows for significant boosts in neural network training, which is especially important where training data are limited. In many cases, however, the exact underlying symmetry is present only in an idealized dataset, and is broken in actual data, due to asymmetries in the detector, or varying response resolution as a function of particle momentum. Standard approaches, such as data augmentation or equivariant networks fail to represent the nature of the full, broken symmetry, effectively overconstraining the response of the neural network. We propose a learning model which balances the generality and asymptotic performance of unconstrained networks with the rapid learning of constrained networks. This is achieved through a dual-subnet structure, where one network is constrained by the symmetry and the other is not, along with a learned symmetry factor. In a simplified toy example that demonstrates violation of Lorentz invariance, our model learns as rapidly as symmetry constrained networks but escapes its performance limitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Iterative HOMER with uncertainties

We present iHOMER, an iterative version of the HOMER method to extract Lund fragmentation functions from experimental data. Through iterations, we address the information gap between latent and observable phase spaces and systematically remove bias. To quantify uncertainties on the inferred weights, we use a combination of Bayesian neural networks and uncertainty-aware regression. We find that the combination of iterations and uncertainty quantification produces well-calibrated weights that accurately reproduce the data distribution. A parametric closure test shows that the iteratively learned fragmentation function is compatible with the true fragmentation function.

Butter, Anja [Heidelberg Univ. (Germany); Sorbonne↗

Filling in the retinal image

The optics of the eye form an image on a surface at the back of the eyeball called the retina. The retina contains the photoreceptors that sample the image and convert it into a neural signal. The spacing of the photoreceptors in the retina is not uniform and varies with retinal locus. The central retinal field, called the macula, is densely packed with photoreceptors. The packing density falls off rapidly as a function of retinal eccentricity with respect to the macular region and there are regions in which there are no photoreceptors at all. The retinal regions without photoreceptors are called blind spots or scotomas. The neural transformations which convert retinal image signals into percepts fills in the gaps and regularizes the inhomogeneities of the retinal photoreceptor sampling mosaic. The filling-in mechamism plays an important role in understanding visual performance. The filling-in mechanism is not well understood. A systematic collaborative research program at the Ames Research Center and SRI in Menlo Park, California, was designed to explore this mechanism. It was shown that the perceived fields which are in fact different from the image on the retina due to filling-in, control some aspects of performance and not others. Researchers have linked these mechanisms to putative mechanisms of color coding and color constancy.

Larimer, James↗

An Empirical Comparison of Seven Iterative and Evolutionary Function Optimization Heuristics

This report is a repository of the results obtained from a large scale empirical comparison of seven iterative and evolution-based optimization heuristics. Twenty-seven static optimization problems, spanning six sets of problem classes which are commonly explored in genetic algorithm literature, are examined. The problem sets include job-shop scheduling, traveling salesman, knapsack, binpacking, neural network weight optimization, and standard numerical optimization. The search spaces in these problems range from 2368 to 22040. The results indicate that using genetic algorithms for the optimization of static functions does not yield a benefit, in terms of the final answer obtained, over simpler optimization heuristics. Descriptions of the algorithms tested and the encodings of the problems are described in detail for reproducibility.

Baluja, Shumeet↗

Infrared spectral signatures of interfacial water at TiO 2 –electrolyte interfaces from deep potential molecular dynamics

Vibrational spectroscopy is a powerful tool for probing water at oxide–electrolyte interfaces, but its molecular interpretation can be challenging. Here, we employ deep potential long-range molecular dynamics simulations with layer-resolved spectral analysis to investigate the microscopic origins of the infrared (IR) response of water at the interface with anatase TiO 2 (101), a prototypical oxide surface. The calculated interfacial spectra exhibit characteristic modifications compared to bulk water IR spectra, including enhanced intensities, a red shifted and broadened stretching band, and a higher-frequency shoulder, in qualitative agreement with experiments. Spectral decomposition shows that these signatures originate mainly from the first interfacial water layer, dominated by surface-bound H 2 O at Ti 5C sites, with secondary contributions from the second layer. A moderate salt concentration (0.4 M NaCl) leaves both the interfacial structure and the spectra essentially unchanged, while tuning the pH strongly modulates the spectral intensity. We establish a scaling relation linking the spectral intensity to the surface water dissociation fraction and the dipole moment, both governed by interfacial electric fields. These findings provide a microscopic framework for interpreting IR spectra of oxide–electrolyte interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Precise cosmological constraints from BOSS galaxy clustering with a simulation-based emulator of the wavelet scattering transform

For this study, we perform a reanalysis of the BOSS CMASS DR12 galaxy dataset using a simulation-based emulator for the wavelet scattering transform (WST) coefficients. Moving beyond our previous works, which laid the foundation for the first galaxy clustering application of this estimator, we construct a neural net-based emulator for the cosmological dependence of the WST coefficients and the 2-point correlation function multipoles, trained from the state-of-the-art suite of abacussummit simulations combined with a flexible halo occupation distribution (HOD) galaxy model. In order to confirm the accuracy of our pipeline, we subject it to a series of thorough internal and external mock parameter recovery tests, before applying it to reanalyze the CMASS observations in the redshift range 0.46 < z < 0.57. We find that a joint WST+2-point correlation function likelihood analysis allows us to obtain marginalized 1⁢σ errors on the Λ⁢ CDM parameters that are tighter by a factor of 2.5–6, compared to the 2-point correlation function, and by a factor of 1.4–2.5 compared to the WST-only results. This corresponds to a competitive 0.9%, 2.3% and 1% level of determination for parameters ω c , ⁢σ 8 &n s , respectively, and also to a 0.7% and 2.5% constraint on derived parameters h and ƒ⁡(z)⁢⁢σ 8 ⁡(z), in agreement with the Planck 2018 results. Our results reaffirm the constraining power of the WST and highlight the exciting prospect of employing higher-order statistics in order to fully exploit the power of upcoming stage-IV spectroscopic observations.

79 ASTRONOMY AND ASTROPHYSICS↗

GenomeFace v1.0

GenomeFace is meta-genome binning software. Metagenomic binning, the process of grouping DNA sequences into taxonomic units, is critical for understanding the functions, interactions, and evolutionary dynamics of microbial communities. We propose a deep learning approach to binning using two neural networks, one based on composition and another on environmental abundance, dynamically weighting the contribution of each based on characteristics of the input data. Trained on over 43,000 prokaryotic genomes, our network for composition-based binning is inspired by metric learning techniques used for facial recognition. Using a task-specific, multi-GPU accelerated algorithm to cluster the embeddings produced by our network, our binner leverages marker genes observed to be universally present in nearly all taxa to grade and select optimal clusters of sequences from a hierarchy of candidates. We evaluate our approach on four simulated datasets with known ground truth. Our linear time integration of marker genes recovers more near complete genomes than state of the art but computationally infeasible solutions using them, while being over an order of magnitude faster. Finally, we demonstrate the scalability and acuity of our approach by testing it on three of the largest metagenome assemblies ever performed. Compared to other binners, we produced 47%-183% more near complete genomes. From these datasets, we find over the genomes of over 3000 new candidate species which have never been previously cataloged, representing a potential 4% expansion of the known bacterial tree of life.

Lettich, Richard [Lawrence Berkeley National Labor↗

Morphology of the Vestibular Utricule in Toadfish, Opsanus Tau

The uticle is an otolith organ in the vertebrate inner ear that provides gravitoinertial acceleration information into the vestibular reflex pathways. The aim of the present study was to provide an anatomical description of this structure in the adult oyster toadfish, and establish a morphological basis for interpretation of subsequent functional studies. Light, scanning electron and transmission electron microscopy were applied to visualize the sensory epithelium and its neural innervation. Electrophysiological techniques were used to identify utricular afferents by their response to translation stimuli. Similar to nerve afferents supplying the semicircular canals and lagena, utricular afferents commonly exhibit a short-latency increase of firing rate in response to electrical activation of the central efferent pathway. Afferents were labeled with biocytin either intraaxonally or with extracellular bulk deposits. Light microscope images of serial thick sections were used to make three-dimensional reconstructions of individual labeled afferents to identify the dendritic morphology with respect to epithelial location. Scanning electron microscopy was used to visualize the surface of the otolith mass facing the otolith membrane, and the hair cell polarization patterns of strioler and extrastriolar regions. Transmission electron micrographs of serial thin sections were compiled to create a three-dimensional reconstruction of the labeled afferent over a segment of its dendritic field and to examine the hair cell-afferent synaptic contacts.

Bass, L.↗

A Convolutional Neural Network for Enhancement of Multi-Scale Localization in Granular Metallic Representative Unit Cells

A convolutional neural network was used to enhance the localization of strain and stress for a generalized method of cells model of a metallic microstructure. Enhanced shear strains, measured in terms of the linear regression coefficients as a function of ground truth strains, were improved from inaccurate and uncorrelated (slope=0.003, Rsq=0.000) to accurate and well correlated (slope=0.890, Rsq=0.882) relative to ground truth (slope=1.0, Rsq=1.0). In applying the convolutional neural network, a convolutional stride of 1.0 (padding=’same’) was only modestly effective while strides of 2 or 3 were more effective yet at higher cost. Additional convolutional layers were generally more expensive than additional dense layers, often with limited benefit. The accuracy of enhanced localized shear strains and stress is expected to yield benefits for damage progression models, especially in the context of hierarchical multi-scale methods where the generalized method of cells is applied at the intermediate scale.

Machine Learning↗

Equivalent Skin Analysis of Wing Structures Using Neural Networks

An efficient method of modeling trapezoidal built-up wing structures is developed by coupling. in an indirect way, an Equivalent Plate Analysis (EPA) with Neural Networks (NN). Being assumed to behave like a Mindlin-plate, the wing is solved using the Ritz method with Legendre polynomials employed as the trial functions. This analysis method can be made more efficient by avoiding most of the computational effort spent on calculating contributions to the stiffness and mass matrices from each spar and rib. This is accomplished by replacing the wing inner-structure with an "equivalent" material that combines to the skin and whose properties are simulated by neural networks. The constitutive matrix, which relates the stress vector to the strain vector, and the density of the equivalent material are obtained by enforcing mass and stiffness matrix equities with rec,ard to the EPA in a least-square sense. Neural networks for the material properties are trained in terms of the design variables of the wing structure. Examples show that the present method, which can be called an Equivalent Skin Analysis (ESA) of the wing structure, is more efficient than the EPA and still fairly good results can be obtained. The present ESA is very promising to be used at the early stages of wing structure design.

Liu, Youhua↗

Estimating Bidirectional Reflectance and Monitoring Stability of SNPP-VIIRS Reflective Solar Bands Using A Deep Neural Network

The NASA Clouds and the Earth's Radiant Energy System project provides the scientific community with observed top-of-atmosphere shortwave and longwave fluxes for climate monitoring and climate model validation. To provide consistent VIIRS cloud retrievals, the CERES Imager and Geostationary Calibration Group (IGCG) must understand and quantify the stability of the VIIRS instruments. To achieve this, the IGCG utilizes tropical deep convective clouds (DCCs) as invariant targets. Proper seasonal characterization of the DCC bidirectional reflectance distribution function (BRDF) is key to the success of DCC-based calibration methods, particularly for shortwave infrared (SWIR) bands. This article proposes the use of a deep neural network (DNN) to characterize VIIRS solar reflective band BRDF reflectance, with which individual channel trends are isolated by manipulating the DNN time input. Initial results show that the DNN method can extract statistically significant SNPP-VIIRS band trends, using only SNPP-VIIRS inputs, that are correlative to and match the magnitude of significant trends determined using methods that rely on an external angular distribution model. It may be possible to apply this approach to actively monitor the stability of new instruments without the need for predetermined seasonal BRDF corrections.

Benjamin Scarino↗

Structure and Function of the Snail Statocyst System after a 16-Day Flight on Foton-M-2

In terrestrial gastropod snail Helix lucorum L. we studied the changes after a 16-day exposure to microgravity in: behavior, neural responses to adequate motion stimulation, intersensory interactions between the photosensory pathways and the statocyst receptors, and in expression of the HPeP gene in the statocyst receptors. In behavioral experiments it was found that the latency of body position change to sudden orientation change (flip from horizontal to downwards position) was significantly reduced in the postflight snails. Extracellularly recorded neural responses of the statocyst nerve to adequate motion stimulation in the postflight snails were independent of the motion direction while in the control animals an orientation selectivity was observed. Significant differences in the HPeP gene mRNA expression pattern in the statocyst receptor neurons were observed in postflight (30h) and control snails. Obtained results confirm the possibility to elucidate the influence of microgravity exposure on mechanisms and function of gravireceptors using this simple model animal.

Balaban, P. M.↗