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At least 109 records · Page 6

Learning interpretable surface elasticity properties from bulk properties via neural network equation learners

Surface elasticity is central to understanding the mechanics and stability of surfaces and interfaces. It is characterized by quantities such as surface tension, residual surface stress, and surface stiffness. However their analytical expressions are typically difficult to derive from atomistic data, and depend strongly on modeling choices. This work presents a neural network-based equation learner which combines customized activation functions and connection-based pruning to discover parsimonious, closed-form equations for surface elasticity from atomistic simulations. Applying the method to seven face-centered cubic (FCC) metals, our equation learner uncovers interpretable equations that describe both low-Miller index and high-Miller index surface properties, capturing long-tail property distributions accurately. The discovered expressions are decoupled into two components: a universal, geometry-driven orientation function, and material-specific baseline coefficients. We find that lower-order properties such as surface tension are fundamentally geometry dependent, while higher-order properties such as surface stress and elasticity show more complex geometry and material dependence. We also relate material dependent coefficients to bulk properties, forming a clear map from bulk material properties to surface elasticity. Overall, this approach demonstrates that interpretable neurosymbolic machine learning can bridge the gap between atomistic simulations and physical laws, enabling the discovery of generalizable structure–property relationships for materials science phenomena such as surface elasticity.

Equation learning↗

Learning Symbolic Expressions: Mixed-Integer Formulations, Cuts, and Heuristics

Here, in this paper, we consider the problem of learning a regression function without assuming its functional form. This problem is referred to as symbolic regression. An expression tree is typically used to represent a solution function, which is determined by assigning operators and operands to the nodes. Cozad and Sahinidis propose a nonconvex mixed-integer nonlinear program (MINLP), in which binary variables are used to assign operators and nonlinear expressions are used to propagate data values through nonlinear operators, such as square, square root, and exponential. We extend this formulation by adding new cuts that improve the solution of this challenging MINLP. We also propose a heuristic that iteratively builds an expression tree by solving a restricted MINLP. We perform computational experiments and compare our approach with a mixed-integer program–based method and a neural network–based method from the literature.

97 MATHEMATICS AND COMPUTING↗

Regression Verification Using Impact Summaries

Regression verification techniques are used to prove equivalence of syntactically similar programs. Checking equivalence of large programs, however, can be computationally expensive. Existing regression verification techniques rely on abstraction and decomposition techniques to reduce the computational effort of checking equivalence of the entire program. These techniques are sound but not complete. In this work, we propose a novel approach to improve scalability of regression verification by classifying the program behaviors generated during symbolic execution as either impacted or unimpacted. Our technique uses a combination of static analysis and symbolic execution to generate summaries of impacted program behaviors. The impact summaries are then checked for equivalence using an o-the-shelf decision procedure. We prove that our approach is both sound and complete for sequential programs, with respect to the depth bound of symbolic execution. Our evaluation on a set of sequential C artifacts shows that reducing the size of the summaries can help reduce the cost of software equivalence checking. Various reduction, abstraction, and compositional techniques have been developed to help scale software verification techniques to industrial-sized systems. Although such techniques have greatly increased the size and complexity of systems that can be checked, analysis of large software systems remains costly. Regression analysis techniques, e.g., regression testing [16], regression model checking [22], and regression verification [19], restrict the scope of the analysis by leveraging the differences between program versions. These techniques are based on the idea that if code is checked early in development, then subsequent versions can be checked against a prior (checked) version, leveraging the results of the previous analysis to reduce analysis cost of the current version. Regression verification addresses the problem of proving equivalence of closely related program versions [19]. These techniques compare two programs with a large degree of syntactic similarity to prove that portions of one program version are equivalent to the other. Regression verification can be used for guaranteeing backward compatibility, and for showing behavioral equivalence in programs with syntactic differences, e.g., when a program is refactored to improve its performance, maintainability, or readability. Existing regression verification techniques leverage similarities between program versions by using abstraction and decomposition techniques to improve scalability of the analysis [10, 12, 19]. The abstractions and decomposition in the these techniques, e.g., summaries of unchanged code [12] or semantically equivalent methods [19], compute an over-approximation of the program behaviors. The equivalence checking results of these techniques are sound but not complete-they may characterize programs as not functionally equivalent when, in fact, they are equivalent. In this work we describe a novel approach that leverages the impact of the differences between two programs for scaling regression verification. We partition program behaviors of each version into (a) behaviors impacted by the changes and (b) behaviors not impacted (unimpacted) by the changes. Only the impacted program behaviors are used during equivalence checking. We then prove that checking equivalence of the impacted program behaviors is equivalent to checking equivalence of all program behaviors for a given depth bound. In this work we use symbolic execution to generate the program behaviors and leverage control- and data-dependence information to facilitate the partitioning of program behaviors. The impacted program behaviors are termed as impact summaries. The dependence analyses that facilitate the generation of the impact summaries, we believe, could be used in conjunction with other abstraction and decomposition based approaches, [10, 12], as a complementary reduction technique. An evaluation of our regression verification technique shows that our approach is capable of leveraging similarities between program versions to reduce the size of the queries and the time required to check for logical equivalence. The main contributions of this work are: - A regression verification technique to generate impact summaries that can be checked for functional equivalence using an off-the-shelf decision procedure. - A proof that our approach is sound and complete with respect to the depth bound of symbolic execution. - An implementation of our technique using the LLVMcompiler infrastructure, the klee Symbolic Virtual Machine [4], and a variety of Satisfiability Modulo Theory (SMT) solvers, e.g., STP [7] and Z3 [6]. - An empirical evaluation on a set of C artifacts which shows that the use of impact summaries can reduce the cost of regression verification.

Backes, John↗

Memoized Symbolic Execution

This paper introduces memoized symbolic execution (Memoise), a novel approach for more efficient application of forward symbolic execution, which is a well-studied technique for systematic exploration of program behaviors based on bounded execution paths. Our key insight is that application of symbolic execution often requires several successive runs of the technique on largely similar underlying problems, e.g., running it once to check a program to find a bug, fixing the bug, and running it again to check the modified program. Memoise introduces a trie-based data structure that stores the key elements of a run of symbolic execution. Maintenance of the trie during successive runs allows re-use of previously computed results of symbolic execution without the need for re-computing them as is traditionally done. Experiments using our prototype embodiment of Memoise show the benefits it holds in various standard scenarios of using symbolic execution, e.g., with iterative deepening of exploration depth, to perform regression analysis, or to enhance coverage.

Yang, Guowei↗

Electrocardiographic changes predate Parkinson’s disease onset

Autonomic nervous system involvement precedes the motor features of Parkinson’s disease (PD). Our goal was to develop a proof-of-concept model for identifying subjects at high risk of developing PD by analysis of cardiac electrical activity. We used standard 10-s electrocardiogram (ECG) recordings of 60 subjects from the Honolulu Asia Aging Study including 10 with prevalent PD, 25 with prodromal PD, and 25 controls who never developed PD. Various methods were implemented to extract features from ECGs including simple heart rate variability (HRV) metrics, commonly used signal processing methods, and a Probabilistic Symbolic Pattern Recognition (PSPR) method. Extracted features were analyzed via stepwise logistic regression to distinguish between prodromal cases and controls. Stepwise logistic regression selected four features from PSPR as predictors of PD. The final regression model built on the entire dataset provided an area under receiver operating characteristics curve (AUC) with 95% confidence interval of 0.90 [0.80, 0.99]. The five-fold cross-validation process produced an average AUC of 0.835 [0.831, 0.839]. We conclude that cardiac electrical activity provides important information about the likelihood of future PD not captured by classical HRV metrics. Machine learning applied to ECGs may help identify subjects at high risk of having prodromal PD.

59 BASIC BIOLOGICAL SCIENCES↗

Fuzzy multiple linear regression: A computational approach

This paper presents a new computational approach for performing fuzzy regression. In contrast to Bardossy's approach, the new approach, while dealing with fuzzy variables, closely follows the conventional regression technique. In this approach, treatment of fuzzy input is more 'computational' than 'symbolic.' The following sections first outline the formulation of the new approach, then deal with the implementation and computational scheme, and this is followed by examples to illustrate the new procedure.

Juang, C. H.↗

Property Differencing for Incremental Checking

This paper introduces iProperty, a novel approach that facilitates incremental checking of programs based on a property di erencing technique. Speci cally, iProperty aims to reduce the cost of checking properties as they are initially developed and as they co-evolve with the program. The key novelty of iProperty is to compute the di erences between the new and old versions of expected properties to reduce the number and size of the properties that need to be checked during the initial development of the properties. Furthermore, property di erencing is used in synergy with program behavior di erencing techniques to optimize common regression scenarios, such as detecting regression errors or checking feature additions for conformance to new expected properties. Experimental results in the context of symbolic execution of Java programs annotated with properties written as assertions show the e ectiveness of iProperty in utilizing change information to enable more ecient checking.

Yang, Guowei↗

Directed Incremental Symbolic Execution

The last few years have seen a resurgence of interest in the use of symbolic execution -- a program analysis technique developed more than three decades ago to analyze program execution paths. Scaling symbolic execution and other path-sensitive analysis techniques to large systems remains challenging despite recent algorithmic and technological advances. An alternative to solving the problem of scalability is to reduce the scope of the analysis. One approach that is widely studied in the context of regression analysis is to analyze the differences between two related program versions. While such an approach is intuitive in theory, finding efficient and precise ways to identify program differences, and characterize their effects on how the program executes has proved challenging in practice. In this paper, we present Directed Incremental Symbolic Execution (DiSE), a novel technique for detecting and characterizing the effects of program changes. The novelty of DiSE is to combine the efficiencies of static analysis techniques to compute program difference information with the precision of symbolic execution to explore program execution paths and generate path conditions affected by the differences. DiSE is a complementary technique to other reduction or bounding techniques developed to improve symbolic execution. Furthermore, DiSE does not require analysis results to be carried forward as the software evolves -- only the source code for two related program versions is required. A case-study of our implementation of DiSE illustrates its effectiveness at detecting and characterizing the effects of program changes.

Person, Suzette↗

Knowledge Graph of RB-Tnseq Data from Fitness Browser (KP-DP1)

Motivation: Predicting microbial gene fitness across environmental conditions remains a central challenge for predictive phenomics and autonomous experimentation. Fitness assays generate large volumes of genotype–phenotype measurements difficult to integrate with experimental metadata and biological function in a form that supports mechanistic reasoning. Knowledge graphs offer a semantic framework for unifying modalities and enabling context-aware inference. Results: We build GIMME (Graph Inference for Microbial Metabolism Exploration), a semantically grounded knowledge graph that unifies gene fitness measurements spanning 10 Pseudomonas species with experimental metadata and biological context. Media are decomposed into chemical components and experiments carry structured links to natural-language descriptions. The resulting graph supports two inference modes: (1) symbolic graph traversal to surface candidate gene–environment and gene–chemical associations, and (2) learned inference using heterogeneous graph neural networks that propagate information across neighborhoods. We formulate link regression over (gene, media, experiment) triplets, combining learned gene embeddings with pretrained LLM sourced text embeddings of node descriptions to predict gene fitness. We then augment a baseline MLP with an auxiliary message-passing encoder (GraphSAGE/GAT) that propagates information over gene–protein–function and media–chemical subgraphs, and fuse the two pathways with a gated residual connection. This approach produces strong agreement with held-out fitness measurements (GraphSAGE Pearson r 0.74) while also highlighting inference challenges in extreme-fitness regimes. We aggregate GAT edge-attention weights by relation type and layer to estimate which biological and environmental relations most influence fitness predictions. Conclusion: This work explores using knowledge graphs as “context graphs” for microbial phenotype prediction. They provide a rich substrate which enables explainable retrieval of supporting evidence, and provides a natural bridge to autonomous workflows that prioritize the next experiment.

59 BASIC BIOLOGICAL SCIENCES↗

An experimental and analytical investigation of isolated rotor flap-lag stability in forward flight

For flap-lag stability of isolated rotors, experimental and analytical investigations are conducted in hover and forward flight on the adequacy of a linear quasi-steady aerodynamics theory with dynamic inflow. Forward flight effects on lag regressing mode are emphasized. Accordingly, a soft inplane hingeless rotor with three blades is tested at advance ratios as high as 0.55 and at shaft angles as high as 20 deg. The 1.62-m model rotor is untrimmed with an essentially unrestricted tilt of the tip path plane. By computerized symbolic manipulation, an analytical model is developed in substall to predict stability margins with mode indentification. It also predicts substall and stall regions to help explain the correlation between theory and data. The correlation shows both the strengths and weaknesses of the data and theory, and promotes further insights into areas in which further study is needed in substall and stall.

Gaonkar, Gopal H.↗

Symbolic diagnostics to interpret and analyze neural network models

Embedded machine-learned models (EMLMs) have the promise to improve the predictive accuracy of engineering simulators in environments of national interest. EMLMs often comprise complex input-output maps (e.g., neural networks), which make them unamenable to rigorous analysis and generally difficult to interpret. In the face of decades of theory, this lack of interpretability is a significant barrier to building confidence in these models. This work outlines an approach to interpret EMLMs using sparse polynomial regression for comparison with theoretical understanding. To do so, we build on the concept of Locally Interpretable Model-agnostic Explanations (LIME) using physics-informed clustering, prototype selection, and library construction. While general, we demonstrate our method on tensor-basis neural networks used in Reynolds-Averaged Navier-Stokes simulations of hypersonic fluid flows. Results are presented for a simulated toy model and for direct numerical simulations (DNS) of turbulent flows over a flat plate.

97 MATHEMATICS AND COMPUTING↗

An experimental and analytical investigation of isolated rotor flap-lag stability in forward flight

For flap-lag stability of isolated rotors, experimental and analytical investigations are conducted in hover and forward flight on the adequacy of a linear quasisteady aerodynamics theory with dynamic inflow. Forward flight effects on lag regressing mode are emphasized. A soft inplane hingeless rotor with three blades is tested at advance ratios as high as 0.55 and at shaft angles as high as 20 degrees. In combination with lag natural frequencies, collective pitch settings and flap-lag coupling parameters, the data base comprises nearly 1200 test points (damping and frequency) in forward flight and 200 test points in hover. By computerized symbolic manipulations, an analytic model is developed in substall to predict stability margins with mode identification. It also predicts substall and stall regions to help explain the correlation between theory and data.

Gaonkar, G. H.↗

An experimental and analytical investigation of isolated rotor flap-lag stability in forward flight

The flap-lag stability of an isolated hingeless rotor is investigated, both experimentally and analytically, in hover and in forward flight. The effects of forward flight aerodynamics on regressing lead-lag mode stability are the focus of the investigation. The soft-inplane, three-bladed, isolated model rotor was operated untrimmed at advance ratios from hover to 0.55 and at shaft angles as high as 20 deg. The experimental data base includes forward flight damping data for two lead-lag natural frequencies, for three values of collective pitch, and for both zero and full-lag structural coupling. With the aid of computerized symbolic manipulation, a rigid-blade lag-flap model analysis was developed to calculate the Floquent eigenvalues and to identify the modes. Good correlation is shown for some cases, but other cases show large discrepancies between the theory and experiment.

Gaonkar, Gopal H.↗

Toward comparing experiment and theory for corroborative research on hingeless rotor stability in forward flight

For flap lag stability of isolated rotors, experimental and analytical investigations were conducted in hover and forward flight on the adequacy of a linear quasisteady aerodynamics theory with dynamic flow. Forward flight effects on lag regressing mode were emphasized. A soft inplane hingeless rotor with three blades was tested at advance ratios as high as 0.55 and at shaft angles as high as 20 deg. The 1.62 m model rotor was untrimmed with an essentially unrestricted tilt of the tip path plane. In combination with lag natural frequencies, collective pitch settings and flap lag coupling parameters, the data base comprises nearly 1200 test points (damping and frequency) in forward flight and 200 test points in hover. By computerized symbolic manipulation, a linear model was developed in substall to predict stability margins with mode identification. To help explain the correlation between theory and data it also predicted substall and stall regions of the rotor disk from equilibrium values. The correlation showed both the strengths and weaknesses of the theory in substall ((angle of attack) equal to or less than 12 deg).

Gaonkar, G.↗

Toward comparing experiment and theory for corroborative research on hingeless rotor stability in forward flight (an experimental and analytical investigation of isolated rotor-flap-lag stability in forward flight)

For flap-lag stability of isolated rotors, experimental and analytical investigations are conducted in hover and forward flight on the adequacy of a linear quasisteady aerodynamics theory with dynamic inflow. Forward flight effects on lag regressing mode are emphasized. Accordingly, a soft inplane hingeless rotor with three blades is tested at advance ratios as high as 0.55 and at shaft angles as high as 20 degrees. The 1.62 m model rotor is untrimmed with an essentially unrestricted tilt of the tip path plane. In combination with lag natural frequencies, collective pitch settings and flap-lag coupling parameters, the data base comprises nearly 1200 test points (damping and frequency) in forward flight and 200 test points in hover. By computerized symbolic manipulation, a linear analytical model is developed in substall to predict stability margins with mode identificaton. To help explain the correlation between theory and data it also predicts substall and stall regions of the rotor disk from equilibrium values. The correlation shows both the strengthts and weaknesses of the theory in substall.

Gaonkar, G.↗

Permutation-adapted complete and independent basis for atomic cluster expansion descriptors

Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect to rotations and permutations. Existing methodologies yield sets of symmetrized functions that are over-complete. These methodologies thus require an additional numerical procedure, such as singular value decomposition (SVD), to eliminate redundant functions. In this work, it is shown that analytical linear relationships for subsets of cluster functions may be derived using recursion and permutation properties of generalized Wigner symbols. From these relationships, subsets (blocks) of cluster functions can be selected such that, within each block, functions are guaranteed to be linearly independent. It is conjectured that this block-wise independent set of permutation-adapted rotation and permutation invariant (PA-RPI) functions forms a complete, independent basis for ACE. Along with the first analytical proofs of block-wise linear dependence of ACE cluster functions and other theoretical arguments, numerical results are offered to demonstrate this. The utility of the method is demonstrated in the development of an ACE interatomic potential for tantalum. Using the new basis functions in combination with Bayesian compressive sensing sparse regression, some high degree descriptors are observed to persist and help achieve high-accuracy models.

Angular momentum↗

Calibrating a 3-Axis Accelerometer Instrument with a Less Accurate Calibration Device Part 1: Mathematical Methodology

A three-axis accelerometer instrument (3xAI) can provide the angular attitude of a 3D object using the gravity vector (g) as the sole reference. Calibrating such an instrument requires placing it at known (to some accuracy plus uncertainty) angular articulations with respect to g. This paper will show a potential process for calibrating a 3xAI by using a 2-axis rotary system (calibration device) to provide these articulations. Any calibration device (CD) with such capacity will contain internal misalignments. These misalignments, even if made relatively small or approximated to zero in the kinematics model (KM), can be detrimental to the calibration of the instrument when high measurement accuracy is required. This is especially true if the selected set of articulations chosen for calibration do not include their symmetrical counterpoints (a point where the misalignment has equal magnitude but is opposite in direction to a point chosen). The consequence of not including the combination, point and counterpoint, for any misalignment involved in the calibration, results in a biased instrument. This paper will demonstrate a calibration of the instrument using symbolic math resulting in a closed-form solution of the instrument coefficients. The main objective is to show the impact of all the CD misalignments to the instrument coefficients. This process is the basis for a more sophisticated method (shown in a future paper) for obtaining the instrument coefficients while simultaneously obtaining an estimate of the calibration device internal misalignments.

Angle↗