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At least 343 records · Page 19

Understanding the Impact of Unobservable Variables on the Performance of Predictive Models: The Need for Feature Space Partitioning and Fusion

When developing predictive models over a dataset, the model is globally optimized across the entire feature space to learn a decision boundary. However, when unobservable variables—which cannot be measured or estimated—interact with the observable variables, this can negatively impact the optimization applied to the decision boundary since the data samples introduced by unobservable variables may have little to no association with the applied global optimization. This, consequently, penalizes the entire decision boundary and model performance. This paper examines some of the detrimental effects of unobservable variables, particularly their role in creating new modes in the distribution of observable variables and reducing the separability of class distributions. Such challenges result in skewed or warped decision boundaries and decreased accuracy of model predictions, particularly for interpretable models like logistic regression and decision trees. Through two illustrative case examples, we highlight the need to address the challenges imposed by unobservable variables. We propose a strategy to mitigate these challenges by creating local regions within the feature space through partitioning. This enables the optimization of local models within the regions to overcome the impact of unobservability in different feature space localities. Research into a more sophisticated partitioning strategy and where the partition should be relative to the sample of interest is left as future work. Through the analysis of the impact of unobservability and the development of a partitioning method, we demonstrate the clear need for a partitioning strategy that integrates knowledge from multiple local models to estimate risk factors using information fusion. Thus, we establish the foundation and motivation for using partitioning and information fusion to overcome the effects of unobservability in predictive models. Formal fusion methods, such as Dempster-Shafer theory, can better leverage the information from local regions to improve the performance of interpretable predictive models in the presence of unobservable variables.

Time Series Data↗

Nonlinear Fourier analysis for discontinuous conductivities: Computational results

Two reconstruction methods of Electrical Impedance Tomography (EIT) are numerically compared for nonsmooth conductivities in the plane based on the use of complex geometrical optics (CGO) solutions to D-bar equations involving the global uniqueness proofs for Calderón problem exposed in Nachman (1996) [43] and Astala and Päivärinta (2006) [6]: the Astala–Päivärinta theory-based low-pass transport matrix method implemented in Astala et al. (2011) [3] and the shortcut method which considers ingredients of both theories. The latter method is formally similar to the Nachman theory-based regularized EIT reconstruction algorithm studied in Knudsen et al. (2009) [34] and several references from there. New numerical results are presented using parallel computation with size parameters larger than ever, leading mainly to two conclusions as follows. First, both methods can approximate piecewise constant conductivities better and better as the cutoff frequency increases, and there seems to be a Gibbs-like phenomenon producing ringing artifacts. Second, the transport matrix method loses accuracy away from a (freely chosen) pivot point located outside of the object to be studied, whereas the shortcut method produces reconstructions with more uniform quality.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Interaction models and configurational entropies of binary MoTa and the MoNbTaW high entropy alloy

We introduce a simplified method to model the interatomic interactions of high entropy alloys based on a lookup table of cluster energies. Furthermore, these interactions are employed in replica exchange Monte Carlo simulations with histogram analysis to obtain thermodynamic properties across a broad temperature range. Kikuchi's cluster variation method entropy formalism is applied to directly calculate entropy from statistics on short- and long-range chemical order, and we discuss the convergence of the entropy as clusters of differing size are included. A high temperature series expansion aids in our understanding of the convergence. Computer codes implementing these methods, and supporting data, are freely available on the internet.

36 MATERIALS SCIENCE↗

Optimized attenuated interaction: Enabling stochastic Bethe–Salpeter spectra for large systems

We develop an improved stochastic formalism for the Bethe–Salpeter equation (BSE), based on an exact separation of the effective-interaction W into two parts, W = (W – vW) + vW, where the latter is formally any translationally invariant interaction, vW(r – r'). When optimizing the fit of the exchange kernel vW to W, using a stochastic sampling W, the difference W – vW becomes quite small. Then, in the main BSE routine, this small difference is stochastically sampled. Furthermore, the number of stochastic samples needed for an accurate spectrum is then largely independent of system size. While the method is formally cubic in scaling, the scaling prefactor is small due to the constant number of stochastic orbitals needed for sampling W.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Resonance Scattering Treatment with the Windowed Multipole Formalism

A new method for directly sampling the resonance upscattering effect is presented. Alternatives have relied on inefficient rejection sampling techniques or large tabular storage of relative velocities. None of these approaches, which require pointwise energy data, are particularly well suited to the windowed multipole cross-section representation. The new method, called multipole analytic resonance scattering, overcomes these limitations by inverse transform sampling from the target relative velocity distribution where the cross section is expressed in the multipole formalism. The closed-form relative speed distribution contains a novel special function we deem the incomplete Faddeeva function, and we present the first results on its efficient numerical evaluation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Final Report - Regulatory Considerations for Adaptive Systems

This report documents the findings of a preliminary research study into new approaches to the software design assurance of adaptive systems. We suggest a methodology to overcome the software validation and verification difficulties posed by the underlying assumption of non-adaptive software in the requirementsbased- testing verification methods in RTCA/DO-178B and C. An analysis of the relevant RTCA/DO-178B and C objectives is presented showing the reasons for the difficulties that arise in showing satisfaction of the objectives and suggested additional means by which they could be satisfied. We suggest that the software design assurance problem for adaptive systems is principally one of developing correct and complete high level requirements and system level constraints that define the necessary system functional and safety properties to assure the safe use of adaptive systems. We show how analytical techniques such as model based design, mathematical modeling and formal or formal-like methods can be used to both validate the high level functional and safety requirements, establish necessary constraints and provide the verification evidence for the satisfaction of requirements and constraints that supplements conventional testing. Finally the report identifies the follow-on research topics needed to implement this methodology.

Wilkinson, Chris↗

Software Formal Inspections Guidebook

The Software Formal Inspections Guidebook is designed to support the inspection process of software developed by and for NASA. This document provides information on how to implement a recommended and proven method for conducting formal inspections of NASA software. This Guidebook is a companion document to NASA Standard 2202-93, Software Formal Inspections Standard, approved April 1993, which provides the rules, procedures, and specific requirements for conducting software formal inspections. Application of the Formal Inspections Standard is optional to NASA program or project management. In cases where program or project management decide to use the formal inspections method, this Guidebook provides additional information on how to establish and implement the process. The goal of the formal inspections process as documented in the above-mentioned Standard and this Guidebook is to provide a framework and model for an inspection process that will enable the detection and elimination of defects as early as possible in the software life cycle. An ancillary aspect of the formal inspection process incorporates the collection and analysis of inspection data to effect continual improvement in the inspection process and the quality of the software subjected to the process.

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Monte-Carlo methods make Dempster-Shafer formalism feasible

One of the main obstacles to the applications of Dempster-Shafer formalism is its computational complexity. If we combine m different pieces of knowledge, then in general case we have to perform up to 2(sup m) computational steps, which for large m is infeasible. For several important cases algorithms with smaller running time were proposed. We prove, however, that if we want to compute the belief bel(Q) in any given query Q, then exponential time is inevitable. It is still inevitable, if we want to compute bel(Q) with given precision epsilon. This restriction corresponds to the natural idea that since initial masses are known only approximately, there is no sense in trying to compute bel(Q) precisely. A further idea is that there is always some doubt in the whole knowledge, so there is always a probability p(sub o) that the expert's knowledge is wrong. In view of that it is sufficient to have an algorithm that gives a correct answer a probability greater than 1-p(sub o). If we use the original Dempster's combination rule, this possibility diminishes the running time, but still leaves the problem infeasible in the general case. We show that for the alternative combination rules proposed by Smets and Yager feasible methods exist. We also show how these methods can be parallelized, and what parallelization model fits this problem best.

Kreinovich, Vladik YA.↗

Nanoscale transport of phonons: Dimensionality, subdiffusion, molecular damping, and interference effects

We examine heat transport carried by acoustic phonons in the systems composed of nanoscale chains of masses coupled to two thermal baths of different temperatures. Thermal conductance is obtained by using linearized Landauer-type formula for heat flux with phonon transmission probability calculated within atomistic Green's functions (AGF) method. AGF formalism is extended onto dissipative chains of masses with harmonic coupling beyond nearest-neighbor approximation, while atomistic description of heat reservoirs is also included into computational scheme. In particular, the phonon lifetimes and the phonon frequency shifts are discussed for harmonic lattices of different dimensions. Further, resonant structure of phonon transmission spectrum is analyzed with respect to reservoir-induced effects, molecular damping, and mass-to-mass harmonic coupling. Analysis of transmission zeros (antiresonances) and their accompanied Fano-shape resonances are discussed as a result of interference effects between different vibrational modes. Finally, we also predict subdiffusive transport regime for low-frequency ballistic phonons propagated along a linear chain of harmonically coupled masses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A parallel adaptive numerical method with generalized curvilinear coordinate transformation for compressible Navier–Stokes equations

A fourth-order finite-volume method for solving the Navier–Stokes equations on a mapped grid with adaptive mesh refinement is proposed, implemented, and demonstrated for the prediction of unsteady compressible viscous flows. The method employs fourth-order quadrature rules for evaluating face-averaged fluxes. Our approach is freestream preserving, guaranteed by the way of computing the averages of the metric terms on the faces of cells. The standard Runge–Kutta marching method is used for time discretization. Solutions of a smooth flow are obtained in order to verify that the method is formally fourth-order accurate when applying the nonlinear viscous operators on mapped grids. Solutions of a shock tube problem are obtained to demonstrate the effectiveness of adaptive mesh refinement in resolving discontinuities. A Mach reflection problem is solved to demonstrate the mapped algorithm on a non-rectangular physical domain. The simulation is compared against experimental results. Future work will consider mapped multiblock grids for practical engineering geometries.

97 MATHEMATICS AND COMPUTING↗

Functional determinants of radial operators in AdS 2

We study the zeta-function regularization of functional determinants of Laplace and Dirac-type operators in two-dimensional Euclidean AdS 2 space. More specifically, we consider the ratio of determinants between an operator in the presence of background fields with circular symmetry and the free operator in which the background fields are absent. By Fourier-transforming the angular dependence, one obtains an infinite number of one-dimensional radial operators, the determinants of which are easy to compute. The summation over modes is then treated with care so as to guarantee that the result coincides with the two-dimensional zeta-function formalism. The method relies on some well-known techniques to compute functional determinants using contour integrals and the construction of the Jost function from scattering theory. Here, our work generalizes some known results in flat space. The extension to conformal AdS 2 geometries is also considered. We provide two examples, one bosonic and one fermionic, borrowed from the spectrum of fluctuations of the holographic 1/4-BPS latitude Wilson loop.

Wilson↗

The challenge to detect and attribute effects of climate change on human and natural systems

Anthropogenic climate change has triggered impacts on natural and human systems world-wide, yet the formal scientific method of detection and attribution has been only insufficiently described. Detection and attribution of impacts of climate change is a fundamentally cross-disciplinary issue, involving concepts, terms, and standards spanning the varied requirements of the various disciplines. Key problems for current assessments include the limited availability of long-term observations, the limited knowledge on processes and mechanisms involved in changing environmental systems, and the widely different concepts applied in the scientific literature. In order to facilitate current and future assessments, this paper describes the current conceptual framework of the field and outlines a number of conceptual challenges. Based on this, it proposes workable cross-disciplinary definitions, concepts, and standards. The paper is specifically intended to serve as a baseline for continued development of a consistent cross-disciplinary framework that will facilitate integrated assessment of the detection and attribution of climate change impacts.

54 ENVIRONMENTAL SCIENCES↗

Renormalization group flow of the Aharonov–Bohm scattering amplitude

The Aharonov–Bohm elastic scattering with incident particles described by plane waves is revisited by using the phase-shifts method. The formal equivalence between the cylindrical Schrödinger equation and the one-dimensional Calogero problem allows us to show that up to two scattering phase-shifts modes in the cylindrical waves expansion must be renormalized. The renormalization procedure introduces new length scales giving rise to spontaneous breaking of the conformal symmetry. The knowledge of the exact beta function permits us to describe the renormalization group flows within the two-parametric family of renormalized Aharonov–Bohm scattering amplitudes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Basis-independent quantum coherence and its distribution

We analyze a basis-independent definition of quantum coherence. The maximally mixed state is used as the reference state, which allows for a way of defining coherence that is invariant under arbitrary unitary transformations. Such a basis independent formulation is related to the purity of system rather than the superposition in a particular basis. The basis-independent approach is applied to finding the distribution of the coherence within a multipartite system, where the contributions due to correlations between the subsystems and within each subsystem are isolated. The use of the square root of the Jensen–Shannon divergence allows for inequality relations to be derived between these quantities, giving a geometrical picture within the Hilbert space of the system. We describe the relationship between the basis-independent and the basis-dependent approaches, and argue that many advantages exist for the former method. The formalism is illustrated with several numerical examples which show that the states can be characterized in a simple and effective manner.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Modeling Short-Range Order in Disordered Rocksalt Cathodes by Pair Distribution Function Analysis

Pair distribution function (PDF) analysis is a powerful technique for the characterization of short-range order (SRO) in disordered materials. Accurate interpretation of experimental PDF data is critically reliant on the development of structural models that can account for local variations in site occupancies and bond lengths. To this end, we outline an approach to model SRO using first-principles calculations based on the cluster-expansion formalism. These methods are validated on neutron scattering data from two disordered rocksalt oxyfluorides, Li 1.3 Mn 0.4 Ti 0.3 O 1.7 F 0.3 and Li 1.3 Mn 0.4 Nb 0.2 Ti 0.1 O 1.7 F 0.3 . For each composition, we demonstrate that an average structure without any SRO fails to reproduce several key features in the experimental PDF. To pinpoint the origin of the suspected SRO in these materials, configurational and displacive effects were separately investigated using two disparate models. Special quasi-random structures were relaxed using density functional theory to account for local changes in bond lengths while maintaining a near-random ionic configuration. This leads to slightly improved accuracy but still misrepresents asymmetry in the first few peaks of the PDF. Monte Carlo simulations were performed to model configurational SRO on a fixed lattice, which by itself is shown to have a minimal influence on the PDF. Instead, we find that it is the bond length relaxations within environments created by SRO which controls the details of the PDF, thereby highlighting the subtle but important coupling between configurational and displacive SRO in disordered materials.

36 MATERIALS SCIENCE↗

A variational framework for residual-based adaptivity in neural PDE solvers and operator learning

Residual-based adaptive strategies are widely used in scientific machine learning yet remain largely heuristic. We introduce a variational framework that formalizes these methods through convex transformations of the residual, where different transformations correspond to distinct objective functionals. For instance, exponential weights target uniform error minimization, while linear weights recover quadratic error minimization. This perspective reveals adaptive weighting as a means of selecting sampling distributions that optimize a primal objective, directly linking discretization choices to error metrics. This principled approach yields three key benefits: it enables systematic design of adaptive schemes, reduces discretization error by lowering estimator variance, and enhances learning dynamics by improving gradient signal-to-noise ratio. Extending the framework to operator learning, we demonstrate substantial performance gains across diverse optimizers and architectures. Our results provide a theoretical perspective for residual-based adaptivity and establish a foundation for principled discretization and training.

97 MATHEMATICS AND COMPUTING↗

Calibration of erythemally weighted broadband instruments: A comparison between PMOD/WRC and MSL

A Yankee Environmental Systems (YES) UVB-1 ultraviolet pyranometer, designed to measure erythemally weighted total solar irradiance, was calibrated by the Measurement Standards Laboratory (MSL) in Lower Hutt, New Zealand during August 2010. The calibration was then repeated during July and August 2011 by the Physikalisch-Meteorologisches Obervatorium Davos, World Radiation Center (PMOD/WRC) located in Davos, Switzerland. Calibration results show that measurements of the relative spectral and angular response functions at the two institutes are in excellent agreement, thus providing a good degree of confidence in these measurement facilities. However, measurements to convert the relative spectral response into an absolute calibration disagree significantly depending on whether an FEL lamp or solar spectra are used to perform this scaling. This is the first serious comparison of these scaling methods to formally explore the potential systematic errors which could explain the discrepancy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: Implementation and application to ScH

We present a new implementation of general excitation rank coupled cluster theory for electronically excited states based on the single-reference multi-reference formalism. The method may include active-space selected and/or general higher excitations by means of the general active space concept. It may employ molecular integrals over the four-component Lévy-Leblond Hamiltonian or the relativistic spin-orbit-free four-component Hamiltonian of Dyall. In an initial application to ground- and excited states of the scandium monohydride molecule we report spectroscopic constants using basis sets of up to quadruple-zeta quality and up to full iterative triple excitations in the cluster operators. Effects due to spin-orbit interaction are evaluated using two-component multi-reference configuration interaction for assessing the accuracy of the coupled cluster results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗