arXiv subjects

Nathaniel Trask

Publications and source records attributed to Nathaniel Trask.

At least 19 recordsLinked to original sources

arXiv2026

Structure-Preserving Neural Surrogates with Tractable Uncertainty Quantification

Recent advances in scientific machine learning provide a means of near-real-time solution to partial differential equations (PDEs), but lack the theoretical underpinnings of conventional simulators that support contemporary verification and validation. In this work, we construct data-driven reduced-order models that serve as structure-preserving, real-time surrogates. Remarkably, the exterior calculus that imposes physical conservation structure also exposes topological structure that we use to build a Gaussian process (GP) representation of uncertainty in state-flux relationships, ultimately yielding a Dirichlet-to-Neumann map for quantities of interest with closed-form expressions for posterior uncertainty. We specifically propose structure-preserving $H(\mathrm{div})$--$L^2$ subspaces of conventional Raviart--Thomas and $dgP_0$ elements prescribed by a lightweight transformer. Reduced-order dynamics consistent with this subspace are learned by posing a conservation law in which a GP describes the fluxes between volumes. This work hinges on a novel interface between mixed FEM spaces and GP regression; when training is posed as the optimal recovery problem (ORP), the resulting GP regression can be written as an optimization problem with equality constraints that impose a conservation structure, amenable to a fast Schur-complement training strategy. The trained model can then be solved in real time with closed-form estimators for boundary fluxes driven by prescribed Dirichlet data. The paper includes RKHS posterior error bounds for linear functionals to support uncertainty quantification, as well as numerical experiments demonstrating the accuracy of the posterior distribution as a surrogate for error estimation.

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arXiv2026

Neural Navigation Functions for Zero-Shot Generalizable Motion Planning

We introduce Neural Navigation Functions (Neural-NF), a learned reactive navigation function capable of zero-shot transfer across unseen environment geometries. Neural-NF places data-driven adaptation within a structured elliptic planner, where the navigation objective is learned while planner structure is preserved by construction. Specifically, intrinsic Laplacian-derived features are mapped to local PDE coefficients, and solving the resulting boundary value problem produces a globally consistent value function on each target domain. For every admissible learned model, the resulting policy is collision-free, provides monotonic descent and a global minimum at the goal by construction. This admits a linearly-solvable optimal-control interpretation for any parameter setting. Empirically, Neural-NF achieves strong zero-shot transfer across diverse geometries and outperforms learned planners that directly predict the value function by up to a $5\times$ improvement.

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arXiv2026

A meshfree exterior calculus for generalizable and data-efficient learning of physics from point clouds

We introduce a meshfree exterior calculus (MEEC) for learning structure-preserving descriptions of physics on point clouds, and use it to build MEEC-Net, a data-efficient surrogate that transfers across resolutions, geometries, and physical parameters. MEEC equips an $\varepsilon$-ball graph with virtual node and edge measures via a single sparse Schur complement solve; the resulting complex satisfies discrete conservation exactly, is end-to-end differentiable in the point positions, and exposes a direct geometry-to-physics link without the mesh-generation step required by conventional structure-preserving discretizations. MEEC-Net learns unknown physics as a shared edge-wise flux law in an SO($d$)-invariant local frame, so the same kernel produces compatible fluxes on any point cloud whose features lie in the training range. We prove a solution-error bound that splits into discretization and kernel-approximation terms which is independent of problem geometry, explaining the observed transfer from very few examples. We show that single-solution training transfers to unseen geometries, boundary conditions, and physical parameters. On five canonical PDE benchmarks MEEC-Net achieves 1-2 orders of magnitude lower out-of-distribution error than baseline neural-operator approaches. On the SimJEB structural-bracket benchmark it achieves competitive error while using substantially fewer training geometries.

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arXiv2026

A Hybridizable Neural Time Integrator for Stable Autoregressive Forecasting

For autoregressive modeling of chaotic dynamical systems over long time horizons, the stability of both training and inference is a major challenge in building scientific foundation models. We present a hybrid technique in which an autoregressive transformer is embedded within a novel shooting-based mixed finite element scheme, exposing topological structure that enables provable stability. For forward problems, we prove preservation of discrete energies, while for training we prove uniform bounds on gradients, provably avoiding the exploding gradient problem. Combined with a vision transformer, this yields latent tokens admitting structure-preserving dynamics. We outperform modern foundation models with a $65\times$ reduction in model parameters and long-horizon forecasting of chaotic systems. A "mini-foundation" model of a fusion component shows that 12 simulations suffice to train a real-time surrogate, achieving a $9{,}000\times$ speedup over particle-in-cell simulation.

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arXiv2026

Structure-Preserving Learning Improves Geometry Generalization in Neural PDEs

We aim to develop physics foundation models for science and engineering that provide real-time solutions to Partial Differential Equations (PDEs) which preserve structure and accuracy under adaptation to unseen geometries. To this end, we introduce General-Geometry Neural Whitney Forms (Geo-NeW): a data-driven finite element method. We jointly learn a differential operator and compatible reduced finite element spaces defined on the underlying geometry. The resulting model is solved to generate predictions, while exactly preserving physical conservation laws through Finite Element Exterior Calculus. Geometry enters the model as a discretized mesh both through a transformer-based encoding and as the basis for the learned finite element spaces. This explicitly connects the underlying geometry and imposed boundary conditions to the solution, providing a powerful inductive bias for learning neural PDEs, which we demonstrate improves generalization to unseen domains. We provide a novel parameterization of the constitutive model ensuring the existence and uniqueness of the solution. Our approach demonstrates state-of-the-art performance on several steady-state PDE benchmarks, and provides a significant improvement over conventional baselines on out-of-distribution geometries.

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arXiv2025

Multi-robot Multi-source Localization in Complex Flows with Physics-Preserving Environment Models

Source localization in a complex flow poses a significant challenge for multi-robot teams tasked with localizing the source of chemical leaks or tracking the dispersion of an oil spill. The flow dynamics can be time-varying and chaotic, resulting in sporadic and intermittent sensor readings, and complex environmental geometries further complicate a team's ability to model and predict the dispersion. To accurately account for the physical processes that drive the dispersion dynamics, robots must have access to computationally intensive numerical models, which can be difficult when onboard computation is limited. We present a distributed mobile sensing framework for source localization in which each robot carries a machine-learned, finite element model of its environment to guide information-based sampling. The models are used to evaluate an approximate mutual information criterion to drive an infotaxis control strategy, which selects sensing regions that are expected to maximize informativeness for the source localization objective. Our approach achieves faster error reduction compared to baseline sensing strategies and results in more accurate source localization compared to baseline machine learning approaches.

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arXiv2025

Physics-informed sensor coverage through structure preserving machine learning

We present a machine learning framework for adaptive source localization in which agents use a structure-preserving digital twin of a coupled hydrodynamic-transport system for real-time trajectory planning and data assimilation. The twin is constructed with conditional neural Whitney forms (CNWF), coupling the numerical guarantees of finite element exterior calculus (FEEC) with transformer-based operator learning. The resulting model preserves discrete conservation, and adapts in real time to streaming sensor data. It employs a conditional attention mechanism to identify: a reduced Whitney-form basis; reduced integral balance equations; and a source field, each compatible with given sensor measurements. The induced reduced-order environmental model retains the stability and consistency of standard finite-element simulation, yielding a physically realizable, regular mapping from sensor data to the source field. We propose a staggered scheme that alternates between evaluating the digital twin and applying Lloyd's algorithm to guide sensor placement, with analysis providing conditions for monotone improvement of a coverage functional. Using the predicted source field as an importance function within an optimal-recovery scheme, we demonstrate recovery of point sources under continuity assumptions, highlighting the role of regularity as a sufficient condition for localization. Experimental comparisons with physics-agnostic transformer architectures show improved accuracy in complex geometries when physical constraints are enforced, indicating that structure preservation provides an effective inductive bias for source identification.

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arXiv2025

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems are coarse-grained into low-dimensional models, the entropic loss of information leads to emergent physics which are dissipative, history-dependent, and stochastic. To machine learn coarse-grained dynamics from time-series observations of particle trajectories, we propose a framework using the metriplectic bracket formalism that preserves these properties by construction; most notably, the framework guarantees discrete notions of the first and second laws of thermodynamics, conservation of momentum, and a discrete fluctuation-dissipation balance crucial for capturing non-equilibrium statistics. We introduce the mathematical framework abstractly before specializing to a particle discretization. As labels are generally unavailable for entropic state variables, we introduce a novel self-supervised learning strategy to identify emergent structural variables. We validate the method on benchmark systems and demonstrate its utility on two challenging examples: (1) coarse-graining star polymers at challenging levels of coarse-graining while preserving non-equilibrium statistics, and (2) learning models from high-speed video of colloidal suspensions that capture coupling between local rearrangement events and emergent stochastic dynamics. We provide open-source implementations in both PyTorch and LAMMPS, enabling large-scale inference and extensibility to diverse particle-based systems.

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arXiv2025

Structure-Preserving Digital Twins via Conditional Neural Whitney Forms

We present a framework for constructing real-time digital twins based on structure-preserving reduced finite element models conditioned on a latent variable Z. The approach uses conditional attention mechanisms to learn both a reduced finite element basis and a nonlinear conservation law within the framework of finite element exterior calculus (FEEC). This guarantees numerical well-posedness and exact preservation of conserved quantities, regardless of data sparsity or optimization error. The conditioning mechanism supports real-time calibration to parametric variables, allowing the construction of digital twins which support closed loop inference and calibration to sensor data. The framework interfaces with conventional finite element machinery in a non-invasive manner, allowing treatment of complex geometries and integration of learned models with conventional finite element techniques. Benchmarks include advection diffusion, shock hydrodynamics, electrostatics, and a complex battery thermal runaway problem. The method achieves accurate predictions on complex geometries with sparse data (25 LES simulations), including capturing the transition to turbulence and achieving real-time inference ~0.1s with a speedup of 3.1x10^8 relative to LES. An open-source implementation is available on GitHub.

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arXiv2025

Discovery of Probabilistic Dirichlet-to-Neumann Maps on Graphs

Dirichlet-to-Neumann maps enable the coupling of multiphysics simulations across computational subdomains by ensuring continuity of state variables and fluxes at artificial interfaces. We present a novel method for learning Dirichlet-to-Neumann maps on graphs using Gaussian processes, specifically for problems where the data obey a conservation constraint from an underlying partial differential equation. Our approach combines discrete exterior calculus and nonlinear optimal recovery to infer relationships between vertex and edge values. This framework yields data-driven predictions with uncertainty quantification across the entire graph, even when observations are limited to a subset of vertices and edges. By optimizing over the reproducing kernel Hilbert space norm while applying a maximum likelihood estimation penalty on kernel complexity, our method ensures that the resulting surrogate strictly enforces conservation laws without overfitting. We demonstrate our method on two representative applications: subsurface fracture networks and arterial blood flow. Our results show that the method maintains high accuracy and well-calibrated uncertainty estimates even under severe data scarcity, highlighting its potential for scientific applications where limited data and reliable uncertainty quantification are critical.

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arXiv2024

Gaussian Variational Schemes on Bounded and Unbounded Domains

A machine-learnable variational scheme using Gaussian radial basis functions (GRBFs) is presented and used to approximate linear problems on bounded and unbounded domains. In contrast to standard mesh-free methods, which use GRBFs to discretize strong-form differential equations, this work exploits the relationship between integrals of GRBFs, their derivatives, and polynomial moments to produce exact quadrature formulae which enable weak-form expressions. Combined with trainable GRBF means and covariances, this leads to a flexible, generalized Galerkin variational framework which is applied in the infinite-domain setting where the scheme is conforming, as well as the bounded-domain setting where it is not. Error rates for the proposed GRBF scheme are derived in each case, and examples are presented demonstrating utility of this approach as a surrogate modeling technique.

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arXiv2024

A Structure-Preserving Domain Decomposition Method for Data-Driven Modeling

We present a domain decomposition strategy for developing structure-preserving finite element discretizations from data when exact governing equations are unknown. On subdomains, trainable Whitney form elements are used to identify structure-preserving models from data, providing a Dirichlet-to-Neumann map which may be used to globally construct a mortar method. The reduced-order local elements may be trained offline to reproduce high-fidelity Dirichlet data in cases where first principles model derivation is either intractable, unknown, or computationally prohibitive. In such cases, particular care must be taken to preserve structure on both local and mortar levels without knowledge of the governing equations, as well as to ensure well-posedness and stability of the resulting monolithic data-driven system. This strategy provides a flexible means of both scaling to large systems and treating complex geometries, and is particularly attractive for multiscale problems with complex microstructure geometry. While consistency is traditionally obtained in finite element methods via quasi-optimality results and the Bramble-Hilbert lemma as the local element diameter $h\rightarrow0$, our analysis establishes notions of accuracy and stability for finite h with accuracy coming from matching data. Numerical experiments and analysis establish properties for $H(\operatorname{div})$ problems in small data limits ($\mathcal{O}(1)$ reference solutions).

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arXiv2024

Efficiently Parameterized Neural Metriplectic Systems

Metriplectic systems are learned from data in a way that scales quadratically in both the size of the state and the rank of the metriplectic data. Besides being provably energy conserving and entropy stable, the proposed approach comes with approximation results demonstrating its ability to accurately learn metriplectic dynamics from data as well as an error estimate indicating its potential for generalization to unseen timescales when approximation error is low. Examples are provided which illustrate performance in the presence of both full state information as well as when entropic variables are unknown, confirming that the proposed approach exhibits superior accuracy and scalability without compromising on model expressivity.

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arXiv2023

Graph Convolutions Enrich the Self-Attention in Transformers!

Transformers, renowned for their self-attention mechanism, have achieved state-of-the-art performance across various tasks in natural language processing, computer vision, time-series modeling, etc. However, one of the challenges with deep Transformer models is the oversmoothing problem, where representations across layers converge to indistinguishable values, leading to significant performance degradation. We interpret the original self-attention as a simple graph filter and redesign it from a graph signal processing (GSP) perspective. We propose a graph-filter-based self-attention (GFSA) to learn a general yet effective one, whose complexity, however, is slightly larger than that of the original self-attention mechanism. We demonstrate that GFSA improves the performance of Transformers in various fields, including computer vision, natural language processing, graph-level tasks, speech recognition, and code classification.

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arXiv2023

Causal disentanglement of multimodal data

Causal representation learning algorithms discover lower-dimensional representations of data that admit a decipherable interpretation of cause and effect; as achieving such interpretable representations is challenging, many causal learning algorithms utilize elements indicating prior information, such as (linear) structural causal models, interventional data, or weak supervision. Unfortunately, in exploratory causal representation learning, such elements and prior information may not be available or warranted. Alternatively, scientific datasets often have multiple modalities or physics-based constraints, and the use of such scientific, multimodal data has been shown to improve disentanglement in fully unsupervised settings. Consequently, we introduce a causal representation learning algorithm (causalPIMA) that can use multimodal data and known physics to discover important features with causal relationships. Our innovative algorithm utilizes a new differentiable parametrization to learn a directed acyclic graph (DAG) together with a latent space of a variational autoencoder in an end-to-end differentiable framework via a single, tractable evidence lower bound loss function. We place a Gaussian mixture prior on the latent space and identify each of the mixtures with an outcome of the DAG nodes; this novel identification enables feature discovery with causal relationships. Tested against a synthetic and a scientific dataset, our results demonstrate the capability of learning an interpretable causal structure while simultaneously discovering key features in a fully unsupervised setting.

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arXiv2023

Reversible and irreversible bracket-based dynamics for deep graph neural networks

Recent works have shown that physics-inspired architectures allow the training of deep graph neural networks (GNNs) without oversmoothing. The role of these physics is unclear, however, with successful examples of both reversible (e.g., Hamiltonian) and irreversible (e.g., diffusion) phenomena producing comparable results despite diametrically opposed mechanisms, and further complications arising due to empirical departures from mathematical theory. This work presents a series of novel GNN architectures based upon structure-preserving bracket-based dynamical systems, which are provably guaranteed to either conserve energy or generate positive dissipation with increasing depth. It is shown that the theoretically principled framework employed here allows for inherently explainable constructions, which contextualize departures from theory in current architectures and better elucidate the roles of reversibility and irreversibility in network performance.

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arXiv2022

Probabilistic partition of unity networks for high-dimensional regression problems

We explore the probabilistic partition of unity network (PPOU-Net) model in the context of high-dimensional regression problems and propose a general framework focusing on adaptive dimensionality reduction. With the proposed framework, the target function is approximated by a mixture of experts model on a low-dimensional manifold, where each cluster is associated with a local fixed-degree polynomial. We present a training strategy that leverages the expectation maximization (EM) algorithm. During the training, we alternate between (i) applying gradient descent to update the DNN coefficients; and (ii) using closed-form formulae derived from the EM algorithm to update the mixture of experts model parameters. Under the probabilistic formulation, step (ii) admits the form of embarrassingly parallelizable weighted least-squares solves. The PPOU-Nets consistently outperform the baseline fully-connected neural networks of comparable sizes in numerical experiments of various data dimensions. We also explore the proposed model in applications of quantum computing, where the PPOU-Nets act as surrogate models for cost landscapes associated with variational quantum circuits.

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arXiv2022

Parameter-varying neural ordinary differential equations with partition-of-unity networks

In this study, we propose parameter-varying neural ordinary differential equations (NODEs) where the evolution of model parameters is represented by partition-of-unity networks (POUNets), a mixture of experts architecture. The proposed variant of NODEs, synthesized with POUNets, learn a meshfree partition of space and represent the evolution of ODE parameters using sets of polynomials associated to each partition. We demonstrate the effectiveness of the proposed method for three important tasks: data-driven dynamics modeling of (1) hybrid systems, (2) switching linear dynamical systems, and (3) latent dynamics for dynamical systems with varying external forcing.

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