Heterogeneous Graph

In this paper, we study solution operators of physical field equations on geometric meshes from a function-space perspective. We reveal that Hodge orthogonality fundamentally resolves spectral interference by isolating unlearnable topological degrees of freedom from learnable geometric dynamics, enabling an additive approximation confined to structure-preserving subspaces. Building on Hodge...

Scientific machine learning reports predictive performance. It does not report whether the same prediction would survive a different draw of training data. Across $9$ chemistry benchmarks, two classifiers trained on independent bootstraps of the same training set agree on aggregate accuracy to within $1.3\text{--}4.2$ percentage points but disagree on the class label of $8.0\text{--}21.8\%$ of...

Neural-network quantum states have emerged as a powerful variational framework for quantum many-body systems, with recent progress often driven by massively parallel architectures such as transformers. Recurrent neural network quantum states, however, are frequently regarded as intrinsically sequential and therefore less scalable. Here we revisit this view by showing that modern recurrent...

AI-driven flood digital twins demand fast hydrodynamic surrogates for ensemble forecasting and observation assimilation. Yet even GPU-accelerated two-dimensional shallow water equation (SWE) solvers still require $\sim 55$ minutes per $96$-hour run on a $\sim 4.2$-million-active-cell metropolitan basin (the Des~Plaines River basin at $30\,\mathrm{m}$ resolution), making such workloads prohibitive...

Hypergraphs provide a natural framework to model higher-order interactions in scientific, social, and biological systems. Hypergraph neural networks (HGNNs) aim to learn from such data, yet it remains unclear which higher-order structures these models can represent. We show that hypergraph expressivity is governed by which small patterns an architecture can detect and count. We formalize this via...

Deep neural networks trained with different architectures, objectives, and datasets have been reported to converge on similar visual representations. However, what remains unknown is which visual properties models actually converge on and which factors may underlie this convergence. To address this, we decompose the object similarity structure of 162 diverse vision models into a small set of...

The multicut problem is an NP-hard combinatorial optimization problem with diverse applications in fields such as bioinformatics, data mining and computer vision. Graph neural networks have been defined for the multicut problem but can be adapted further to its specific objective function and constraints. In this article, we introduce such an adapted graph neural network architecture in which...

Diagnosing esophageal motility disorders pose significant challenges due to the complexity of high-resolution impedance manometry (HRIM) data and variability in clinical interpretation. This work explores the feasibility of a multimodal Machine Learning (ML)-based classification approach that combines HRIM recordings with patient-specific information and incorporates a graph-based modeling of...

Understanding how deep neural networks learn useful internal representations from data remains a central open problem in the theory of deep learning. We introduce Neural Low-Degree Filtering (Neural LoFi), a stylized limit of gradient-based training in which hierarchical feature learning becomes an explicit iterative spectral procedure. In this limit, the dynamics at each layer decouple: given...

Graph neural networks (GNNs) have emerged as a fundamental tool for learning from graph-structured data, achieving strong performance across a wide range of applications. However, understanding their generalization capabilities remains challenging due to the complex structural dependencies inherent in such data. Existing generalization analyses largely follow the classical machine learning...

Causal discovery, the problem of inferring the direction of causality, is generally ill-posed. We use the language of structural causal models (SCM) to show that assuming that the causal relations are acyclic and invariant across multiple environments (e.g., the way minimum wage affects employment rate is stable across different geographical regions), \textit{only} two auxiliary environments are...

Land Surface Temperature (LST) is a key variable for various applications, such as urban climate and ecology studies. Yet, existing satellite-derived LST products provide either high spatial or high temporal resolution, resulting in a fundamental trade-off between the two. To address this trade-off, we combine observations from a geostationary and a polar orbiting satellite and provide LST fields...

This work studies lung tumor growth prediction from sparse and irregular longitudinal computed tomography (CT) observations with measurement variability. A Bayesian physics-informed neural network is developed by combining Gompertz growth dynamics with low-dimensional Bayesian inference in the log-volume domain. The framework employs a two-stage inference strategy combining maximum a posteriori...

Neural Posterior Estimation (NPE) enables rapid parameter inference for complex simulators with intractable likelihoods. NPE trains an inference network to estimate a probability density over parameters given data, typically assumed to be \emph{continuous}. However, many scientific models involve parameter spaces that are \emph{mixed}, that is, they contain both discrete and continuous...

Dynamic graphs are ubiquitous in real-world systems, and building generalizable dynamic Graph Foundation Models has become a frontier in graph learning. However, dynamic graphs from different domains pose fundamental challenges to unified modeling, as their semantic and temporal patterns are inherently inconsistent, making the multi-domain pre-training difficult. Consequently, the widely used...

Gesture recognition is a cornerstone of Human-Computer Interaction (HCI) for smart eyewear, enabling natural and device-free control in augmented reality environments. Traditional vision-based approaches face significant challenges regarding power consumption, computational latency, and user privacy. This paper proposes a lightweight, privacy-preserving gesture recognition system based on the...

Asynchronous stochastic gradient descent (ASGD) is a standard way to exploit heterogeneous compute resources in distributed learning: instead of forcing fast workers to wait for slow ones, the server updates the model whenever a gradient arrives. Vanilla ASGD applies each arriving gradient with the same weight. When local data distributions are heterogeneous, this becomes problematic: faster...

Differentially private optimization suffers from a fundamental geometric mismatch: deep networks have highly anisotropic loss landscapes, yet DP-SGD injects isotropic noise. Second-order preconditioning can resolve this, but estimating curvature typically requires private data (consuming privacy budget) or public data (introducing distribution shift). We show that the Fisher Information Matrix...

Deep neural networks are highly vulnerable to adversarial examples, i.e.,small perturbations that can significantly degrade model performance. While adversarial training has become the primary defense strategy, most studies focus on balanced datasets, overlooking the challenges posed by real-world long-tail data. Motivated by the fact that perturbations in adversarial examples inherently alter...

Graph Neural Networks (GNNs) perform computations on graphs by routing the signal between graph regions using a graph shift operator or a message passing scheme. Often, the propagation of the signal leads to a loss of information, where the signal tends to diffuse across the graph instead of being deliberately routed between regions of interest. Two notions that depict this phenomenon are...

For over a decade, explicit memory architectures like the Neural Turing Machine have remained theoretically appealing yet practically intractable for language modeling due to catastrophic gradient instability during Backpropagation Through Time. In this work, we break this stalemate with \textit{Phasor Memory Network} (PMNet), a novel architecture that structurally resolves memory volatility...

The literature on ontology-mediated query answering (OMQA) has been shaped by two key results: first-order rewritability for DL-Lite, and PTime-hardness of data complexity for essentially every description logic beyond it. This has effectively positioned DL-Lite as the only practical choice for query rewriting, restricting OMQA solutions to first-order queries and ontologies that can be rewritten...

Standard dual-encoder vision-language models that map images and text to deterministic points on a shared unit hypersphere through $\ell_2$ normalization typically expose neither \emph{aleatoric} uncertainty (cross-modal ambiguity) nor \emph{epistemic} uncertainty (lack of training-distribution support). Existing post-hoc methods either recover at most one of the two uncertainty components, or...

Neural preconditioners for real-time physics simulation offer promising data-driven priors, but they often fail to capture long-range couplings efficiently because they inherit local message passing or sparse-operator access patterns. We introduce the Hierarchical Transformer Preconditioner, a neural preconditioner anchored to a weak-admissibility H-matrix partition. The partition provides a...

Biological neural networks (BNNs) have been established as a powerful and adaptive substrate that offer the potential for incredibly energy and data efficient information processing with distinct learning mechanisms. Yet a core challenge to utilizing BNN for neurocomputation is determining the optimal encoding and decoding mechanisms between the traditional silicon computing interface and the...

We present Supervised Deep Multimodal Matrix Factorization (SD3MF), an interpretable framework for integrative brain network analysis that generalizes Symmetric Nonnegative Matrix Tri-Factorization (SNMTF) from unsupervised single-graph clustering to supervised prediction over populations of multimodal graphs. SD3MF learns deep hierarchical factorizations for each modality together with a shared...

We present SemRepo, an RDF knowledge graph comprising over 81 million triples describing nearly 200,000 GitHub repositories associated with scientific research. SemRepo captures repository-level metadata, such as contributors, issues, and programming languages, and interlinks this information with external scholarly knowledge graphs. In particular, repository authors are linked to their profiles...

Classical planners can effectively solve very large deterministic MDPs represented in STRIPS or PDDL where states are sets of atoms over objects and relations, and lifted action schemas add or delete these atoms. This compact representation yields strong search heuristics and provides an ideal setting for structural generalization, since lifted relations and action schemas give rise to infinitely...

Product formulas for Trotter Suzuki simulation remain a practical route to Hamiltonian evolution on noisy intermediate scale quantum (NISQ) hardware, yet their accuracy hinges on three coupled choices: term grouping, product formula order, and timestep allocation. Toolchains such as Qiskit and Paulihedral lean on hand tuned heuristics, while the discrete nature of grouping and order makes naive...

Split learning (SL) enables collaborative training by partitioning a neural network across clients and a central server, but the cut-layer interface introduces a key challenge: high-dimensional activations incur substantial communication overhead while exposing representations vulnerable to reconstruction attacks. Existing approaches typically address efficiency or privacy in isolation, relying...

Modern SMILES-based chemical language models obtain strong MoleculeNet performance by treating SMILES as generic text and compensating with multi-million-molecule self-supervised pretraining. We ask: when a domain carries structural priors as rich as chemistry's, does it warrant a domain-native transformer rather than a generic one rescued by scale? We answer affirmatively with...

Physics-Informed Neural Networks (PINNs) and their variational counterparts (VPINNs) are neural networks that incorporate physical laws, making them useful for scientific problems. Existing generalization analyses for PINNs and VPINNs remain limited, often requiring restrictive assumptions such as stability conditions or linear ellipticity. In this paper, we derive generalization bounds for...

For most languages of the world, language model pre-training operates in a data-constrained regime where models must repeat their training data many times, degrading generalization. Two remedies exist: aggressive hyperparameter tuning such as high weight decay, and mixing in data from a high-resource auxiliary language to directly aid the low-resource target. While hyperparameter tuning...

Recent cryptographic results establish that neural networks can be backdoored such that no efficient algorithm can distinguish them from a clean model. These guarantees, however, have been confined to stylised architectures of limited practical relevance, leaving open whether comparable undetectability extends to modern, end-to-end trained networks. We construct such an attack mechanism for...

Accurate state of charge estimation is critical for the success of electric vehicle battery management strategies, but it is well known that conventional estimators suffer from two fundamental shortcomings: cumulative errors that grow over time and reliance on simplified battery models that do not reflect real world dynamics. Therefore, this paper presents a novel hybrid approach combining Tucker...

Understanding why deep neural networks (DNNs) fail to generalize to unseen samples remains a long-standing challenge. Existing studies mainly examine changes in externally observable factors such as data, representations, or outputs, yet offer limited insight into how a model's internal decision mechanism evolves from training to test. To address this gap, we introduce Decision Pattern Shift...

Artificial intelligence (AI) has transformed imaging inverse problems, from medical diagnostics to Earth observation. Yet deep neural networks can produce hallucinations, realistic-looking but incorrect details, undermining their reliability, especially when ground truth data is unavailable. We develop a theoretical framework showing that such hallucinations are not merely artifacts of particular...

This paper introduces an algorithm-agnostic approach to feature-based time series clustering via amortized neural inference. By training neural networks to approximate the optimal partitioning rule from simulated data, the proposed framework reduces reliance on conventional clustering methods, such as $K$-means, $K$-medoids, or hierarchical clustering, and their associated objective functions and...

Graph Neural Networks (GNNs) suffer from over-squashing in deep message passing, where information from exponentially growing neighborhoods is compressed into fixed-dimensional representations. We show that this issue becomes a distinct failure mode in multi-label graphs: neighboring nodes often share only limited labels while differing across many irrelevant ones, causing predictive signals to...

Diffusion models depend on pseudo-random number generators (PRNGs) for latent noise sampling. We present DiffusionHijack, a supply-chain backdoor attack that hijacks the PRNG to deterministically control generated images. A malicious PRNG, injected via compromised packages, forces pixel-perfect reproduction of attacker-chosen content (SSIM = 1.00, N = 100 trials) on Stable Diffusion v1.4, v1.5,...

Density estimation in high-dimensional settings is an important and challenging statistical problem.Traditional methods based on kernel smoothing are inefficient in high dimensions due to the difficulties in specifying appropriate location-adaptive kernels. In this work, we introduce pre-training, a key idea behind many cutting-edge AI technologies, to the context of non-parametric density...

Graph neural networks are widely used for node classification, but they remain vulnerable to out-of-distribution (OOD) shifts in node features and graph structure. Prior work established that methods trained with standard supervised learning (SL) objectives tend to capture spurious signals from either features and/or structure, leaving the model fragile under distributional changes. To address...

Graph coarsening is a graph dimensionality reduction technique that aims to construct a smaller and more tractable graph while preserving the essential structural and semantic properties of the original graph. However, most existing methods rely on pair-wise similarity matching, where each node independently searches for its best partner based on global information. This selfishness matching...

The geometry of the retinal vessel is a key biomarker of vascular diseases, yet clinical evidence remains primarily observational. Existing generative counterfactuals intervene only at the image-level disease label, failing to isolate explicit anatomical structure. To address this limitation, we propose the Bézier Tree Encoding Counterfactual Framework (BTECF). By abstracting vascular networks...

Continual graph learning (CGL) aims to learn from dynamically evolving graphs while mitigating catastrophic forgetting. Existing CGL approaches typically adopt a task-based formulation, where the data stream is partitioned into a sequence of discrete tasks with pre-defined boundaries. However, such assumptions rarely hold in real-world environments, where data distributions evolve continuously...

Neural operators learn to map initial conditions to the terminal solution of partial differential equations (PDEs), providing a surrogate for the full operator mapping. This enables rapid prediction across different input configurations. While recent neural operator architectures have demonstrated strong performance on diverse PDE tasks, their behavior under structured distribution shifts remains...

Neural population models, which predict the joint firing of many simultaneously recorded neurons forward in time, are typically evaluated by a single aggregate Pearson correlation $r$ between predicted and actual spike counts, a number that masks critical structure. We argue that how we evaluate spike forecasting matters as much as what we build, and introduce SpikeProphecy, the first large-scale...

Supervised fine-tuning (SFT) data selection is commonly formulated as instance ranking: score each example and retain a top-$k$ subset. However, effective SFT training subsets are often produced through ordered curation recipes, where filtering, mixing, and deduplication operators jointly shape the final data distribution. We formulate this problem as fixed-pool data recipe search: given a raw...

Multi-agent systems provide a powerful way to extend large language models (LLMs) by decomposing a complex task into specialized subtasks handled by different agents. However, their performance is often hindered by error propagation, arising from suboptimal workflow design or inaccurate agent outputs, which can propagate through the agent collaboration process and degrade final results. To...

Weak-to-strong (W2S) generalization, in which a strong model is fine-tuned on outputs of a weaker, task-specialized model, has been proposed as an approach to aligning superhuman AI systems. Existing theoretical analyses either fix the student's representations or operate in restricted settings. Whether multi-step SGD can succeed in feature learning while preserving diverse pre-trained...