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At least 307 records · Page 17

Quantum-assisted associative adversarial network: applying quantum annealing in deep learning

Abstract Generative models have the capacity to model and generate new examples from a dataset and have an increasingly diverse set of applications driven by commercial and academic interest. In this work, we present an algorithm for learning a latent variable generative model via generative adversarial learning where the canonical uniform noise input is replaced by samples from a graphical model. This graphical model is learned by a Boltzmann machine which learns low-dimensional feature representation of data extracted by the discriminator. A quantum processor can be used to sample from the model to train the Boltzmann machine. This novel hybrid quantum-classical algorithm joins a growing family of algorithms that use a quantum processor sampling subroutine in deep learning, and provides a scalable framework to test the advantages of quantum-assisted learning. For the latent space model, fully connected, symmetric bipartite and Chimera graph topologies are compared on a reduced stochastically binarized MNIST dataset, for both classical and quantum sampling methods. The quantum-assisted associative adversarial network successfully learns a generative model of the MNIST dataset for all topologies. Evaluated using the Fréchet inception distance and inception score, the quantum and classical versions of the algorithm are found to have equivalent performance for learning an implicit generative model of the MNIST dataset. Classical sampling is used to demonstrate the algorithm on the LSUN bedrooms dataset, indicating scalability to larger and color datasets. Though the quantum processor used here is a quantum annealer, the algorithm is general enough such that any quantum processor, such as gate model quantum computers, may be substituted as a sampler.

Wilson, Max (ORCID:0000000207983391)↗

Physics constrained learning for data-driven inverse modeling from sparse observations

Deep neural networks (DNN) have been used to model nonlinear relations between physical quantities. Those DNNs are embedded in physical systems described by partial differential equations (PDE) and trained by minimizing a loss function that measures the discrepancy between predictions and observations in some chosen norm. This loss function often includes the PDE constraints as a penalty term when only sparse observations are available. As a result, the PDE is only satisfied approximately by the solution. However, the penalty term typically slows down the convergence of the optimizer for stiff problems. We present a new approach that trains the embedded DNNs while numerically satisfying the PDE constraints. We develop an algorithm that enables differentiating both explicit and implicit numerical solvers in reverse-mode automatic differentiation. This allows the gradients of the DNNs and the PDE solvers to be computed in a unified framework. We demonstrate that our approach enjoys faster convergence and better stability in relatively stiff problems compared to the penalty method. Furthermore, our approach allows for the potential to solve and accelerate a wide range of data-driven inverse modeling, where the physical constraints are described by PDEs and need to be satisfied accurately.

97 MATHEMATICS AND COMPUTING↗

Understanding Differences in Water Adsorption Isotherms: Structural Variations, Force Fields, and Monte Carlo Simulation Approaches

Accurate prediction of water adsorption in micro- and mesoporous materials with hydrophobic pores is essential for the design and characterization of advanced adsorbent materials for separation and energy applications. Here, we assess the reproducibility and consistency of water adsorption isotherms in two microporous all-silica MFI zeolite structures (MFI-K and MFI-O) using two different zeolite force fields and three simulation approaches: grand canonical Monte Carlo (GCMC), Gibbs ensemble Monte Carlo (GEMC), and transition matrix Monte Carlo (TMMC). We demonstrate that consistent treatment of the bulk fluid phase in GCMC and TMMC simulations is critical for reconciling isotherms across methods, and we construct simulation-based equations of state for the TIP4P water model to enable rigorous fugacity-to-pressure conversions. Large shifts in the isotherms are observed for two zeolite force fields developed using different parametrization strategies, with the GCS force field representing implicitly a defect-containing all-silica zeolite, whereas the TraPPE-zeo force field accurately represents an essentially defect-free all-silica zeolite. While water in the van Koningsveld structure of MFI exhibits a first-order phase transition and condensation-like step for adsorption near room temperature, water in the Olson structure of MFI displays continuous adsorption, attributed to differences in the adsorption free energy landscapes. Structural analysis reveals that small geometric variations, particularly Si–O–Si bond angles near the strongest adsorption sites, lead to these substantial differences in adsorption behavior. Furthermore, our results highlight the sensitivity of simulated water adsorption isotherms in hydrophobic frameworks to seemingly small differences in the framework structures, force field parametrization, and simulation approaches.

36 MATERIALS SCIENCE↗

Quantifying Information without Entropy: Identifying Intermittent Disturbances in Dynamical Systems

A system’s response to disturbances in an internal or external driving signal can be characterized as performing an implicit computation, where the dynamics of the system are a manifestation of its new state holding some memory about those disturbances. Identifying small disturbances in the response signal requires detailed information about the dynamics of the inputs, which can be challenging. This paper presents a new method called the Information Impulse Function (IIF) for detecting and time-localizing small disturbances in system response data. The novelty of IIF is its ability to measure relative information content without using Boltzmann’s equation by modeling signal transmission as a series of dissipative steps. Since a detailed expression of the informational structure in the signal is achieved with IIF, it is ideal for detecting disturbances in the response signal, i.e., the system dynamics. Those findings are based on numerical studies of the topological structure of the dynamics of a nonlinear system due to perturbated driving signals. The IIF is compared to both the Permutation entropy and Shannon entropy to demonstrate its entropy-like relationship with system state and its degree of sensitivity to perturbations in a driving signal.

42 ENGINEERING↗

Novel estimation of aerosol processes with particle size distribution measurements: a case study with the TOMAS algorithm v1.0.0

Atmospheric aerosol microphysical processes are a significant source of uncertainty in predicting climate change. Specifically, aerosol nucleation, emissions, and growth rates, which are simulated in chemical transport models to predict the particle size distribution, are not understood well. However, long-term size distribution measurements made at several ground-based sites across Europe implicitly contain information about the processes that created those size distributions. This work aims to extract that information by developing and applying an inverse technique to constrain aerosol emissions as well as nucleation and growth rates based on hourly size distribution measurements. We developed an inverse method based upon process control theory into an online estimation technique to scale aerosol nucleation, emissions, and growth so that the model–measurement bias in three measured aerosol properties exponentially decays. The properties, which are calculated from the measured and predicted size distributions, used to constrain aerosol nucleation, emission, and growth rates are the number of particles with a diameter between 3 and 6 nm, the number with a diameter greater than 10 nm, and the total dry volume of aerosol ( N 3–6 , N 10 , V dry ), respectively. In this paper, we focus on developing and applying the estimation methodology in a zero-dimensional “box” model as a proof of concept before applying it to a three-dimensional simulation in subsequent work. The methodology is first tested on a dataset of synthetic and perfect measurements that span diverse environments in which the true particle emissions, growth, and nucleation rates are known. The inverse technique accurately estimates the aerosol microphysical process rates with an average and maximum error of 2 % and 13 %, respectively. Next, we investigate the effect that measurement noise has on the estimated rates. The method is robust to typical instrument noise in the aerosol properties as there is a negligible increase in the bias of the estimated process rates. Finally, the methodology is applied to long-term datasets of in situ size distribution measurements in western Europe from May 2006 through June 2007. At Melpitz, Germany, and Hyytiälä, Finland, the average diurnal profiles of estimated 3 nm particle formation rates are reasonable, having peaks near noon local time with average peak values of 1 and 0.15 cm –3 s –1 , respectively. The normalized absolute error in estimated N 3–6 , N 10 , and V dry at three European measurement sites is less than 15 %, showing that the estimation framework developed here has potential to decrease model–measurement bias while constraining uncertain aerosol microphysical processes.

54 ENVIRONMENTAL SCIENCES↗

Evaluation of Maximum Allowable Working Pressure and Svensson Burst Pressure Recommended in API 579-1 2021 Edition

Abstract API 579-1/ASME FFS-1 2021 Edition provides the minimum wall thickness, the maximum allowable working pressure (MAWP), and the membrane stress equations for thin and thick-walled cylindrical shells subject to internal pressure in Section 2C.3.3.1 of Appendix 2C – Thickness, MAWP, and Stress Equations for an FFS Assessment. The minimum wall thickness and MAWP are determined using the hoop stress and the Tresca yield criterion. Section 2C.7 – Estimation of Burst Pressure newly added the Svensson method for calculating burst pressure of cylindrical shells under internal pressure, where the plastic yielding is characterized by the von Mises yield criterion. For thin-walled cylinders, the von Mises flow solution of burst pressure in Equation (2C.179) was recommended. For thick-walled cylinders, an implicit burst pressure solution in an integral equation (2C.176) was recommended. But this integral equation is inconvenient to use in practice. It is well known that the classic plasticity theory includes the Tresca and von Mises yield criteria, with the Tresca criterion predicting a lower bound solution and the von Mises criteria predicting an upper bound solution. In addition, the present author developed an average shear stress yield criterion that can determine more accurate limit and burst pressures for thin and thick-walled cylinders. This work uses these three yield criteria to evaluate the minimum required wall thickness, MAWP and Svensson burst pressure recommended in the API 579 code.

burst pressure↗

Evaluation of Maximum Allowable Working Pressure and Svensson Burst Pressure Recommended in API 579-1 2021 Edition

ABSTRACT API 579-1/ASME FFS-1 2021 Edition provides the minimum wall thickness, the maximum allowable working pressure (MAWP), and the membrane stress equations for thin and thick-walled cylindrical shells subject to internal pressure in Section 2C.3.3.1 of Appendix 2C – Thickness, MAWP, and Stress Equations for an FFS Assessment. The minimum wall thickness and MAWP are determined using the hoop stress and the Tresca yield criterion. Section 2C.7 – Estimation of Burst Pressure newly added the Svensson method for calculating burst pressure of cylindrical shells under internal pressure, where the plastic yielding is characterized by the von Mises yield criterion. For thin-walled cylinders, the von Mises flow solution of burst pressure in Equation (2C.179) was recommended. For thick-walled cylinders, an implicit burst pressure solution in an integral equation (2C.176) was recommended. But this integral equation is inconvenient to use in practice. It is well known that the classic plasticity theory includes the Tresca and von Mises yield criteria, with the Tresca criterion predicting a lower bound solution and the von Mises criteria predicting an upper bound solution. In addition, the present author developed an average shear stress yield criterion that can determine more accurate limit and burst pressures for thin and thick-walled cylinders. This work uses these three yield criteria to evaluate the minimum required wall thickness, MAWP and Svensson burst pressure recommended in the API 579 code.

burst pressure↗

Fracture-based shape optimization built upon the topological derivative

In Silva et al. (2011) and Alidoost et al. (2020), the authors developed an approximation of the energy release rate field associated with a small edge or surface crack at any boundary location and with any orientation using the topological derivative. The approximation is computationally attractive because it requires only a single analysis on the non-cracked domain in contrast with conventional boundary-element and finite-element-based methods, which require a separate and costlier analysis for each crack length-location-orientation combination. Here, a shape optimization scheme for fracture-resistant structures is developed using the energy release rate approximation. In the gradient-based optimization scheme, the domain and its boundary are defined implicitly using level-set functions. The level-set functions of arbitrary geometries are constructed using Boolean operations from the level-set functions of simple primitives. This geometrical representation has the dual advantage of (i) allowing shapes to intersect and/or separate during the optimization and (ii) simplifying the computation of the shape sensitivities.

42 ENGINEERING↗

Scalable Tensor Methods for Nonuniform Hypergraphs

While multilinear algebra appears natural for studying the multiway interactions modeled by hypergraphs, tensor methods for general hypergraphs have been stymied by theoretical and practical barriers. A recently proposed adjacency tensor is applicable to nonuniform hypergraphs, but is prohibitively costly to form and analyze in practice. We develop tensor times same vector (TTSV) algorithms for this tensor which improve complexity from $O(n^r)$ to a low-degree polynomial in $r$, where $n$ is the number of vertices and $r$ is the maximum hyperedge size. Our algorithms are implicit, avoiding formation of the order $r$ adjacency tensor. Here, we demonstrate the flexibility and utility of our approach in practice by developing tensor-based hypergraph centrality and clustering algorithms. We also show these tensor measures offer complementary information to analogous graph-reduction approaches on data, and are also able to detect higher-order structure that many existing matrix-based approaches provably cannot.

97 MATHEMATICS AND COMPUTING↗

MOCMC: Method of Characteristics Moment Closure, a Numerical Method for Covariant Radiation Magnetohydrodynamics

In this work, we present a conservative numerical method for radiation magnetohydrodynamics with frequency-dependent full transport in stationary spacetimes. This method is stable and accurate for both large and small optical depths and radiation pressures. The radiation stress–energy tensor is evolved in flux-conservative form, and closed with a swarm of samples that each transport a multigroup representation of the invariant specific intensity along a null geodesic. In each zone, the enclosed samples are used to efficiently construct a Delaunay triangulation of the unit sphere in the comoving frame, which in turn is used to calculate the Eddington tensor, average source terms, and adaptively refine the sample swarm. Furthermore, radiation four-forces are evaluated in the moment sector in a semi-implicit fashion. The radiative transfer equation is solved in invariant form deterministically for each sample. Since each sample carries a discrete representation of the full spectrum, the cost of evaluating the transport operator is independent of the number of frequency groups, representing a significant reduction of algorithmic complexity for transport in frequency-dependent problems. The major approximation we make in this work is performing scattering in an angle-averaged way. Local adaptivity in samples also makes this scheme more amenable to nonuniform meshes than a traditional Monte Carlo method. We describe the method and present results on a suite of test problems. We find that Method of Characteristics Moment Closure converges at least as ~N -1 , rather than the canonical Monte Carlo N -1/2 , where N is the number of samples per zone.

79 ASTRONOMY AND ASTROPHYSICS↗

The Challenges of Troubleshooting

Troubleshooting work presents electrical and other workers with a challenging combination of physical hazards, working conditions, and time pressure, which can lead to unwanted outcomes if not carefully managed.Summaries of several incidents in which workers were injured or at risk of injury while performing troubleshooting work are presented, identifying organizational weaknesses and error precursors that contributed to each incident.The primary challenges include:Deranged equipment. Equipment that needs troubleshooting is not in a normal operating condition. Actions that are safe when the equipment is in a normal state may not be safe in the deranged state.Work planning and control. The steps taken in troubleshooting are most often determined by the results of the immediately previous diagnostic test, making effective work planning challenging.Multiple types of hazards. Most equipment will present a troubleshooting worker with several types of hazards, including hazardous energy as defined in 29 CFR 1910.147. Portions of the troubleshooting activity may be infeasible without these hazards present.Time pressure. Restoring operation of failed equipment often involves an explicit or implicit sense of urgency.Equipment design and construction. The physical construction of the equipment in large part will determine to which hazards troubleshooters may be exposed. It will also determine which hazards may be encountered while performing the servicing needed to restore the equipment or system to operation.There are effective methods for addressing each challenge, most of which require a combination of advance preparation and management commitment.

Mertz, David E.↗

On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation Simulations

The accurate and efficient calculation of protein-protein binding affinities is an essential component in antibody and antigen design and optimization, and in computer modeling of antibody affinity maturation. Such calculations remain challenging despite advances in computer hardware and algorithms, primarily because proteins are flexible molecules, and thus, require explicit or implicit incorporation of multiple conformational states into the computational procedure. The astronomical size of the amino acid sequence space further compounds the challenge by requiring predictions to be computed within a short time so that many sequence variants can be tested. In this study, we compare three classes of methods for antibody/antigen (Ab/Ag) binding affinity calculations: (i) a method that relies on the physical separation of the Ab/Ag complex in equilibrium molecular dynamics (MD) simulations, (ii) a collection of 18 scoring functions that act on an ensemble of structures created using homology modeling software, and (iii) methods based on the molecular mechanics-generalized Born surface area (MM-GBSA) energy decomposition, in which the individual contributions of the energy terms are scaled to optimize agreement with the experiment. When applied to a set of 49 antibody mutations in two Ab/HIV gp120 complexes, all of the methods are found to have modest accuracy, with the highest Pearson correlations reaching about 0.6. In particular, the most computationally intensive method, i.e., MD simulation, did not outperform several scoring functions. The optimized energy decomposition methods provided marginally higher accuracy, but at the expense of requiring experimental data for parametrization. Within each method class, we examined the effect of the number of independent computational replicates, i.e., modeled structures or reinitialized MD simulations, on the prediction accuracy. We suggest using about ten modeled structures for scoring methods, and about five simulation replicates for MD simulations as a rule of thumb for obtaining reasonable convergence. We anticipate that our study will be a useful resource for practitioners working to incorporate binding affinity calculations within their protein design and optimization process.

59 BASIC BIOLOGICAL SCIENCES↗

Variance Reduction within Implicit Monte Carlo Thermal Radiation Transport using the Local Importance Function Transform [Slides]

System of equations derived by Fleck and Cummings to model time-dependent thermal radiative transfer (TRT) problems: Solution of radiation specific intensity (I), non-linearly coupled to material internal energy (U); Absorption and re-emission approximated by effective scattering events. Useful for high-energy density physics simulations: i.e., astrophysics, inertial confinement fusion (ICF). Whereas deterministic methods are fully discretized and free of statistical noise, Monte Carlo methods allow for dynamic sampling of the phase space at the price of statistical noise; Monte Carlo methods are also characterized by a slow $\frac{1}{√Ν}$ convergence rate.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Long-term impact of electrification and retrofits of the U.S residential building in diverse locations

The U.S. buildings sector contributes 30% of operational carbon emissions, with residential buildings accounting for 56%. Reducing residential carbon emissions is crucial for achieving net-zero carbon goal. While many studies examine energy efficiency retrofit (EER) and electrification, few explore their long-term impacts across diverse climates and dynamic grid clean energy penetrations, as well as their economic effects on households. Here, this study proposes a method to assess how EER and electrification affect long-term decarbonization and economics across different climates, focusing on carbon emissions, energy burden (the percentage of household income spent on energy), and payback period in four locations: Tampa, San Diego, Denver, and Great Falls. The study also introduces the concept of implicit energy burden by considering investment costs. Results show that while electrification can reduce long-term emissions with increased clean energy penetration, it may not always achieve decarbonization due to mismatches between clean energy availability and demand. In cooling-dominant locations, electrification lowers energy burden and peak demand, but in heating-dominant locations, it increases energy burden to 8.24%, raises peak demand by 632.78%, and shifts it from summer to winter. After integrating investment costs, the implicit energy burden can reach 8.35% in cold climates. For already highly electrified buildings in Denver and Great Falls, the payback period of EER measures can be shortened by up to 48.98%. The study highlights a tradeoff between decarbonization and energy burden alleviation, showing that while EER measures can reduce the energy burden, they only achieve one-quarter of the carbon emission reduction of electrification.

24 POWER TRANSMISSION AND DISTRIBUTION↗

The latent variable proximal point algorithm for variational problems with inequality constraints

The latent variable proximal point (LVPP) algorithm is a framework for solving infinite-dimensional variational problems with pointwise inequality constraints. The algorithm is a saddle point reformulation of the Bregman proximal point algorithm. At the continuous level, the two formulations are equivalent, but the saddle point formulation is more amenable to discretization because it introduces a structure-preserving transformation between a latent function space and the feasible set. Working in this latent space is much more convenient for enforcing inequality constraints than the feasible set, as discretizations can employ general linear combinations of suitable basis functions, and nonlinear solvers can involve general additive updates. LVPP yields numerical methods with observed mesh-independence for obstacle problems, contact, fracture, plasticity, and others besides; in many cases, for the first time. The framework also extends to more complex constraints, providing means to enforce convexity in the Monge–Ampère equation and handling quasi-variational inequalities, where the underlying constraint depends implicitly on the unknown solution. Here, in this paper, we describe the LVPP algorithm in a general form and apply it to ten problems from across mathematics.

Inequality constraints↗

Pressure-stabilized fixed-stress iterative solutions of compositional poromechanics

We consider the numerical behavior of the fixed-stress splitting method for coupled poromechanics as undrained regimes are approached. We explain that pressure stability is related to the splitting error of the scheme, not the fact that the discrete saddle point matrix never appears in the fixed-stress approach. This observation reconciles previous results regarding the pressure stability of the splitting method. Using examples of compositional poromechanics with application to geological CO sequestration, we see that solutions obtained using the fixed-stress scheme with a low order finite element-finite volume discretization which is not inherently inf-sup stable can exhibit the same pressure oscillations obtained with the corresponding fully implicit scheme. Moreover, pressure jump stabilization can effectively remove these spurious oscillations in the fixed-stress setting, while also improving the efficiency of the scheme in terms of the number of iterations required at every time step to reach convergence.

42 ENGINEERING↗

REV-INR: Regularized Evidential Implicit Neural Representation for Uncertainty-Aware Volume Visualization

Applications of Implicit Neural Representations (INRs) have emerged as a promising deep learning approach for compactly representing large volumetric datasets. These models can act as surrogates for volume data, enabling efficient storage and on-demand reconstruction via model predictions. However, conventional deterministic INRs only provide value predictions without insights into the model’s prediction uncertainty or the impact of inherent noisiness in the data. This limitation can lead to unreliable data interpretation and visualization due to prediction inaccuracies in the reconstructed volume. Identifying erroneous results extracted from model-predicted data may be infeasible, as raw data may be unavailable due to its large size. To address this challenge, we introduce REV-INR, Regularized Evidential Implicit Neural Representation, which learns to predict data values accurately along with the associated coordinate-level data uncertainty and model uncertainty using only a single forward pass of the trained REV-INR during inference. By comprehensively comparing and contrasting REV-INR with existing well-established deep uncertainty estimation methods, we show that REV-INR achieves the best volume reconstruction quality with robust data (aleatoric) and model (epistemic) uncertainty estimates using the fastest inference time. Consequently, we demonstrate that REV-INR facilitates assessment of the reliability and trustworthiness of the extracted isosurfaces and volume visualization results, enabling analyses to be solely driven by model-predicted data.

Saklani, Shanu [Indian Institute of Technology, Ka↗

An Accelerated Clip Algorithm for Unstructured Meshes: A Batch-Driven Approach

The clip technique is a popular method for visualizing complex structures and phenomena within 3D unstructured meshes. Meshes can be clipped by specifying a scalar isovalue to produce an output unstructured mesh with its external surface as the isovalue. Similar to isocontouring, the clipping process relies on scalar data associated with the mesh points, including scalar data generated by implicit functions such as planes, boxes, and spheres, which facilitates the visualization of results interior to the grid. In this paper, we introduce a novel batch-driven parallel algorithm based on a sequential clip algorithm designed for high-quality results in partial volume extraction. Our algorithm comprises five passes, each progressively processing data to generate the resulting clipped unstructured mesh. The novelty lies in the use of fixed-size batches of points and cells, which enable rapid workload trimming and parallel processing, leading to a significantly improved memory footprint and run-time performance compared to the original version. On a 32-core CPU, the proposed batch-driven parallel algorithm demonstrates a run-time speed-up of up to 32.6x and a memory footprint reduction of up to 4.37x compared to the existing sequential algorithm. The software is currently available under an open-source license in the VTK visualization system.

Tsalikis, Spiros↗