arXiv subjects

Elyssa Hofgard

Publications and source records attributed to Elyssa Hofgard.

10 recordsLinked to original sources

arXiv2026

FrOGS: Discrete Neural Sampler for Independent Alloy Configurations Across Chemical Conditions

Predicting the thermodynamic properties of an alloy requires sampling its configurations across many chemical conditions and recovering free energies on a common absolute scale. Markov chain Monte Carlo (MCMC) is the standard tool, but it requires separate simulations at different conditions, and auxiliary free-energy methods such as thermodynamic integration are used to place results on a common absolute scale. Modern discrete neural samplers typically use reverse KL divergence as the objective and can be mode-seeking or biased. We present Free energy Offering Generative Sampler (FrOGS), a hybrid discrete neural sampler that couples an autoregressive model to a continuous-time Markov chain (CTMC) to be trained jointly under a single shared loss. FrOGS draws i.i.d. configurations, returns an unbiased estimate of the partition function, and gives consistent estimates of thermodynamic observables. We train a single model across a wide range of chemical conditions to produce estimates on a common absolute free-energy scale. FrOGS matches exact finite-size results on the 2D Ising model and reference phase diagrams for AgPd and CuAu, without mode collapse. We additionally compare to SEGAL, a published autoregressive baseline, and find that only FrOGS recovers the stability range of the CuAu$_3$ phase.

cond-mat.mtrl-sci↗

arXiv2026

Rotational equivariance and locality in data-driven subgrid-scale closures

Data-driven subgrid-scale closures for large eddy simulation are of significant interest in many engineering and geoscience applications. In this context, several important questions remain about the role of rotational equivariance as an inductive bias for learned tensorial mappings. We investigate whether equivariance improves accuracy, parameter efficiency, and generalization for subgrid-scale modelling at realistic filter ratios. For turbulent channel flow, we compare data-augmented non-equivariant architectures to those with equivariance as an inductive bias. We compare both pointwise and nonlocal versions of these two model classes. All models are evaluated at matched parameter counts across spatiotemporal, anisotropy, and Reynolds number generalization. We show that non-augmented models learn a small degree of equivariance directly from turbulence data, especially when that data is more isotropic. The equivariant nonlocal architecture attains the highest correlation coefficient on every generalization test at approximately half the parameter count of its non-equivariant counterpart, while the pointwise architectures do not improve on the analytical Clark baseline. Additionally, the equivariant model is more data-efficient than a non-equivariant model. The benefit of equivariance grows with the receptive field of the model, indicating that equivariance and nonlocality are both useful for the subgrid-scale closure task at realistic dataset size, parameter counts, and filter size.

physics.flu-dyn↗

arXiv2026

Learning Lattice Parameters from Powder X-Ray Diffraction Data Using Invariants

We present a machine learning (ML) method to determine unit cell parameters from powder X-Ray diffraction (XRD) data using a novel invariant lattice representation. In ML, the data representation used can have a substantial impact on the prediction quality. Previous approaches have directly predicted lattice parameters ($a,b,c,\alpha,\beta,\gamma$) from XRD inputs. However, these parameters depend strongly on the unit cell reduction or convention used. In this work, we construct an invariant representation of the reciprocal lattice that is independent of primitive cell convention, based on the bispectrum--a descriptor built from spherical harmonic projections of lattice points. The calculation of the lattice bispectrum is differentiable, and we demonstrate how to invert it using a dynamic programming approach. We show that when fixing ML model architecture, using the lattice bispectrum as the ML target rather than the unit cell parameters leads to more accurate lattice parameter predictions. For example, using the MP-20 dataset, the bispectrum reduces length mean absolute percentage error (MAPE) from 11.18% to 2.44% and angle MAPE from 12.74% to 3.07% compared to direct prediction with the same model architecture. We additionally benchmark our approach against pre-existing XRD to crystal structure models such as Crystalyze and assess its performance on the experimental RRUFF dataset. Beyond unit cell representation, we anticipate this invariant lattice representation could serve more broadly as a geometry-aware target for other crystallographic machine learning tasks such as structure generation.

physics.comp-ph↗

arXiv2026

Turbulence teaches equivariance to neural networks

We show that the rotational nature of turbulence affects how neural networks learn mappings between quantities governed by the Navier-Stokes equations. We train super-resolution models at different wall-normal locations in a turbulent channel flow, where anisotropy varies naturally, and test their generalization to new coordinate frames, new anisotropy regimes, and a higher Reynolds number. Our findings inform both the design of equivariant machine learning models for turbulence and our understanding of how turbulence shapes what those models learn. First, mappings that better respect the rotational symmetries of the Navier-Stokes equations generalize better to new flows. Coordinate-frame generalization is therefore a key part of the broader generalization problem, since turbulent flows contain a wide range of local orientations. Second, turbulence itself partially teaches equivariance to learned mappings, an effect we call implicit data augmentation. The effect strengthens with dataset size and with isotropy, since a more isotropic dataset samples more orientations under which the Navier-Stokes equations are covariant. Implicit augmentation is also scale-dependent, with smaller scales exhibiting lower equivariance error. This scale-dependency is consistent with Kolmogorov's hypothesis of local isotropy. Third, enforcing equivariance as an architectural inductive bias is the limit of these effects: an exactly equivariant network outperforms unconstrained CNNs on all generalization tests, with roughly an order of magnitude fewer parameters. We expect these effects to apply broadly to learned mappings between tensorial flow quantities, making them relevant to most machine learning applications in turbulence.

physics.flu-dyn↗

arXiv2025

To Augment or Not to Augment? Diagnosing Distributional Symmetry Breaking

Symmetry-aware methods for machine learning, such as data augmentation and equivariant architectures, encourage correct model behavior on all transformations (e.g. rotations or permutations) of the original dataset. These methods can improve generalization and sample efficiency, under the assumption that the transformed datapoints are highly probable, or "important", under the test distribution. In this work, we develop a method for critically evaluating this assumption. In particular, we propose a metric to quantify the amount of symmetry breaking in a dataset, via a two-sample classifier test that distinguishes between the original dataset and its randomly augmented equivalent. We validate our metric on synthetic datasets, and then use it to uncover surprisingly high degrees of symmetry-breaking in several benchmark point cloud datasets, constituting a severe form of dataset bias. We show theoretically that distributional symmetry-breaking can prevent invariant methods from performing optimally even when the underlying labels are truly invariant, for invariant ridge regression in the infinite feature limit. Empirically, the implication for symmetry-aware methods is dataset-dependent: equivariant methods still impart benefits on some symmetry-biased datasets, but not others, particularly when the symmetry bias is predictive of the labels. Overall, these findings suggest that understanding equivariance -- both when it works, and why -- may require rethinking symmetry biases in the data.

cs.LG↗

arXiv2025

Implicit Augmentation from Distributional Symmetry in Turbulence Super-Resolution

The immense computational cost of simulating turbulence has motivated the use of machine learning approaches for super-resolving turbulent flows. A central challenge is ensuring that learned models respect physical symmetries, such as rotational equivariance. We show that standard convolutional neural networks (CNNs) can partially acquire this symmetry without explicit augmentation or specialized architectures, as turbulence itself provides implicit rotational augmentation in both time and space. Using 3D channel-flow subdomains with differing anisotropy, we find that models trained on more isotropic mid-plane data achieve lower equivariance error than those trained on boundary layer data, and that greater temporal or spatial sampling further reduces this error. We show a distinct scale-dependence of equivariance error that occurs regardless of dataset anisotropy that is consistent with Kolmogorov's local isotropy hypothesis. These results clarify when rotational symmetry must be explicitly incorporated into learning algorithms and when it can be obtained directly from turbulence, enabling more efficient and symmetry-aware super-resolution.

physics.flu-dyn↗

arXiv2024

Relaxed Equivariant Graph Neural Networks

3D Euclidean symmetry equivariant neural networks have demonstrated notable success in modeling complex physical systems. We introduce a framework for relaxed $E(3)$ graph equivariant neural networks that can learn and represent symmetry breaking within continuous groups. Building on the existing e3nn framework, we propose the use of relaxed weights to allow for controlled symmetry breaking. We show empirically that these relaxed weights learn the correct amount of symmetry breaking.

cs.LG↗

arXiv2023

Discovering Symmetry Breaking in Physical Systems with Relaxed Group Convolution

Modeling symmetry breaking is essential for understanding the fundamental changes in the behaviors and properties of physical systems, from microscopic particle interactions to macroscopic phenomena like fluid dynamics and cosmic structures. Thus, identifying sources of asymmetry is an important tool for understanding physical systems. In this paper, we focus on learning asymmetries of data using relaxed group convolutions. We provide both theoretical and empirical evidence that this flexible convolution technique allows the model to maintain the highest level of equivariance that is consistent with data and discover the subtle symmetry-breaking factors in various physical systems. We employ various relaxed group convolution architectures to uncover various symmetry-breaking factors that are interpretable and physically meaningful in different physical systems, including the phase transition of crystal structure, the isotropy and homogeneity breaking in turbulent flow, and the time-reversal symmetry breaking in pendulum systems.

cs.LG↗

arXiv2023

Potentiality of automatic parameter tuning suite available in ACTS track reconstruction software framework

Particle tracking is among the most sophisticated and complex part of the full event reconstruction chain. A number of reconstruction algorithms work in a sequence to build these trajectories from detector hits. These algorithms use many configuration parameters that need to be fine-tuned to properly account for the detector/experimental setup, the available CPU budget and the desired physics performance. The most popular method to tune these parameters is hand-tuning using brute-force techniques. These techniques can be inefficient and raise issues for the long-term maintainability of such algorithms. The open-source track reconstruction software framework known as "A Common Tracking Framework (ACTS)" offers an alternative solution to these parameter tuning techniques through the use of automatic parameter optimization algorithms. ACTS comes equipped with an auto-tuning suite that provides necessary setup for performing optimization of input parameters belonging to track reconstruction algorithms. The user can choose the tunable parameters in a flexible way and define a cost/benefit function for optimizing the full reconstruction chain. The fast execution speed of ACTS allows the user to run several iterations of optimization within a reasonable time bracket. The performance of these optimizers has been demonstrated on different track reconstruction algorithms such as trajectory seed reconstruction and selection, particle vertex reconstruction and generation of simplified material map, and on different detector geometries such as Generic Detector and Open Data Detector (ODD). We aim to bring this approach to all aspects of trajectory reconstruction by having a more flexible integration of tunable parameters within ACTS.

hep-ex↗

arXiv2022

Exploration of different parameter optimization algorithms within the context of ACTS software framework

Particle track reconstruction, in which the trajectories of charged particles are determined, is a critical and time consuming component of the full event reconstruction chain. The underlying software is complex and consists of a number of mathematically intense algorithms, each dealing with a particular tracking sub-process. These algorithms have many input parameters that need to be supplied in advance. However, it is difficult to determine the configuration of these parameters that produces the best performance. Currently, the input parameter values are decided on the basis of prior experience or by the use of brute force techniques. A parameter optimization approach that is able to automatically tune these parameters for high performance is greatly desirable. In the current work, we explore various machine learning based optimization methods to devise a suitable technique to optimize parameters in the complex track reconstruction environment. These methods are evaluated on the basis of a metric that targets high efficiency while keeping the duplicate and fake rates small. We focus on derivative free optimization approaches that can be applied to problems involving non-differentiable loss functions. For our studies, we consider the tracking algorithms defined within A Common Tracking Software (ACTS) framework. We test our methods using simulated data from ACTS software corresponding to the ACTS Generic detector and the ATLAS ITk detector geometries.

hep-ex↗