Neural Network

The brain does not rely on a single type of neuron to perform all kinds of tasks; instead, it designs different neurons for different tasks. The concept of task-based neurons represents a paradigm shift compared to task-based architectures. It argues that solving a specific problem requires customized neurons, as task-based neurons capture useful prior knowledge from task-related data. To facilitate the use of task-based neurons in scientific research and industrial applications, we introduce TNLearn, an open-source Python package that provides automated construction of task-based neurons and networks, enabling smooth training of task-based networks. Comprehensive documentation, including technical exposition, API reference, and representative examples, is available online. TNLearn is open-sourced at https://github.com/NewT123-WM/tnlearn and has become a PyTorch ecosystem project.

Neural network verification has become a key tool for providing formal guarantees on the behaviour of neural networks. However, many verification problems remain computationally intractable in the worst case: even for common adversarial robustness specifications, verification is NP-complete. Here, we explore the application of solver-level warmstarting for neural network verification to exploit information from previous solutions. We study the effect on running time as several properties are modified, including perturbation radii, input data and the networks themselves, using a pipeline that is generalisable and potentially adaptable to state-of-the-art verifiers. Our results show that warmstarting can significantly reduce verification time in most cases. Moreover, warmstarting enables the successful verification of instances that could not be solved from scratch within the given time limit.

We train neural networks on synthesized frames to approach the optimum Bayes estimator for dense emitter localization. The result justifies the future work on training neural networks to achieve high-throughput large-FOV super spatiotemporal resolution SMLM.

Artificial neural networks (ANNs), as core components of modern deep learning (DL) systems, lack the adaptive flexibility and long-term stability exhibited by biological systems. This limitation largely stems from the fact that conventional ANNs rely on uniform, local, and gradient-based parameter updates, while neglecting internal learning principles that are biological mechanisms such as neurotransmitters signalling or neuroplasticity. Consequently, many existing approaches focus on architectural expansion or mathematical fine-tuning techniques such as regularisation or parameter isolation. Inspired by the superior adaptability and plasticity of mammalian brains, we posit that neuromodulation with neurotransmitters constitutes a third axis of learning, complementary to neural activity and synaptic plasticity, and should be explicitly modelled in artificial neural networks. In this positional paper, we argue that incorporating neuromodulatory principles into ANN design represents a promising and underexplored research direction, and we advocate for greater attention to this perspective in the development of adaptive and continual learning systems.

Recent studies have shown that smooth functions can be well approximated by ReLU neural networks with path norm constraint on the weights. We extend these results from uniform approximation to approximation in Sobolev norm. Specifically, we analyze how well Sobolev functions in $W^{n,p}$ can be approximated by neural networks with width $W$, depth $L$ and path norm bounded by $K$, when the approximation error is measured in the $W^{1,p}$-norm. For shallow networks with depth $L=1$, we derive the approximation error bound $\mathcal{O}(\max\{W^{-(n-1)/d}, K^{-(n-1)/(s-n)}\})$, when the smoothness index satisfies $n<s=(d+3)/2$ and the input is $d$-dimensional. For deep networks, we remove the restriction on the smoothness by showing that the approximation bound $\mathcal{O}(K^{-(n-1)/(d+d/p+1)})$ holds if the width $W$ and depth $L$ are sufficiently large.

Quantum neural networks (QNNs) are typically built from variational quantum circuits (VQCs), which are limited by local measurements. Adaptive non-local observables (ANO) address this by jointly optimizing circuit parameters and multi-qubit measurements. However, existing ANO-based VQCs learn only a single static observable that remains invariant across all inputs. We propose QFWP-ANO, a novel architecture which employs a classical hypernetwork to dynamically program VQC parameters and/or non-local observables conditioned on each input. On multivariate time-series forecasting across four ETT datasets, QFWP-ANO achieves the lowest MSE in 16 of 20 settings and second-lowest in the remaining four, surpassing ANO-based and other strong baselines. On reinforcement learning tasks, QFWP-ANO consistently surpasses ANO-VQCs. Our results establish input-conditioned ANO as an effective approach for enhancing QNNs.

Logic resynthesis preserves circuit functionality while changing gate vocabulary, topology, and structural statistics, creating domain shift for circuit graph neural networks (GNNs) without changing task labels. To study this setting, we introduce ReDIL-GNN, a resynthesis domain-incremental learning framework that adapts a fixed prediction or representation head as new synthesis styles arrive and evaluates retention on all previously observed domains. Because not every shift should be adapted blindly, ReDIL-GNN further introduces the Resynthesis Adaptability Index (RAI), a pre-adaptation score that combines adaptation need, source-equivalence recoverability, structural coverage, and update compatibility. We evaluate supervised hardware-security tasks and representation-learning models using task-native metrics for classifiers and source-equivalence retrieval metrics for embedding models, comparing naive fine-tuning with LwF, Online EWC, MAS, ER, A-GEM, DER++, ER+LwF, and equivalence-guided replay. Across the studied pipelines, RAI separates unsupported shifts from promising updates, ranging from 0.001 for a structurally uncovered GNN-RE ABC-rewrite shift to 0.824 for the best original-only GNN-RE adaptation case. In practice, ReDIL-GNN turns resynthesis-aware circuit learning into a deployment control loop: RAI screens each new synthesis flow before update, guiding whether to reuse the current model, apply retention-aware adaptation, or defer adaptation until the shift is better supported.

Calculating disequilibrium chemistry in exoplanet atmospheres remains a significant computational bottleneck in atmospheric retrievals. The increasing observational precision from facilities such as JWST and the Ariel mission requires including disequilibrium chemistry in these analyses. Previous studies have demonstrated that neural networks can emulate kinetic chemistry, although their spatial inductive bias does not align with the topology of chemical reaction networks. This study introduces a graph neural network surrogate that represents chemical species as nodes and temperature-dependent reaction rates as edges, thereby enabling information propagation along physically meaningful chemical pathways. The model is trained on atmospheres generated using the Venot+2020 chemical scheme and Guillot temperature-pressure profiles. The GNN accurately reconstructs disequilibrium abundances across the sampled parameter space and reduces the mean abundance error by a factor of approximately 3 compared to the previous U-Net model. When applied to transmission spectra, most predictions fall within the observational precision expected for JWST and Ariel, with only about 7% of test atmospheres exceeding a 20 ppm mean spectral error. Performance variations are primarily observed in chemically transitional regimes near a carbon-to-oxygen ratio of one and at low temperatures. An evaluation of the boundary-case planet WASP-39b demonstrates effective performance under a moderate domain shift. Perturbation analysis indicates that disturbances propagate along chemical connectivity rather than spatial adjacency, confirming that the architecture captures the structure of reaction networks. These results suggest that GNN surrogates provide accurate, computationally efficient predictions of disequilibrium chemistry, facilitating integration into the atmospheric retrieval pipeline.

We develop a hybrid modeling framework for coupling pre-trained numerics-informed neural networks (NINNs) with classical full order models (FOMs) using the overlapping Schwarz alternating method. We consider the two-dimensional advection-diffusion equation in the advection-dominated, Peclet-number 10^6 regime. We first demonstrate that, unlike the corresponding physics-informed neural network (PINN), a monolithic NINN can be accurately trained on our model problem without domain decomposition. We then employ overlapping multiplicative Schwarz as a deployment mechanism for coupling a pre-trained, subdomain-local NINN with a neighboring FOM, with the NINN weights held fixed throughout the Schwarz iteration. We consider two training approaches for the subdomain-local NINNs: a top-down approach, in which boundary data are obtained from a coupled Schwarz solve on the full domain with a FOM on each subdomain (FOM-FOM Schwarz), and a bottom-up approach, in which boundary traces are generated synthetically on the NINN subdomain without requiring any full-domain solves. The resulting hybrid NINN-FOM solutions agree closely with the corresponding FOM-FOM Schwarz solutions, with the top-down and bottom-up training approaches yielding comparable accuracy.

Understanding how deep neural networks make decisions remains a fundamental challenge. We present NObSP (Nonlinear Oblique Subspace Projections), a framework that decomposes predictions into explicit per feature contribution functions and an interaction residual. NObSP exploits the linear final layer of a trained network and uses oblique projections in sample space to reduce double counting when learned feature subspaces overlap, thereby supporting both local explanations and global functional analysis. We establish connections to functional ANOVA and the Kolmogorov-Arnold representation theorem and derive an efficient partial regression algorithm for out of sample evaluation. For convolutional networks, NObSP-CAM produces class activation maps without backward passes after a one time calibration. Experiments on tabular and vision benchmarks show faithfulness comparable to established attribution methods. On a synthetic benchmark with known component functions, NObSP obtains a Function Reproduction Score of 0.989, compared with 0.966 for KernelSHAP and 0.922 for Integrated Gradients. On TinyImageNet, contribution vector embeddings improve mean nearest neighbor class purity from 0.654 for raw activations to 0.713 and reduce mean neighbor distance by more than half. These results indicate that NObSP complements scalar attribution methods by recovering functional contribution profiles with separable positive and negative evidence.

This paper proposes a least squares approach for the training of quadratic neural networks with regularization. The proposed methodology yields a lower bound on the solution of the training optimization problem for the case where the regularization coefficient is positive. Moreover, it yields closed-form expressions for the approximate solution and its sensitivity The lower bound is tight and the approximate solution is the optimal solution when the regularization coefficient is zero. Having a closed-form expression for the weights reduces considerably the computational time when compared with iterative numerical methods such as backpropagation that can get stuck in local minima. The proposed approach has three main contributions, namely, (i) it yields an analytical expression for the weights, (ii) an analytical expression for the sensitivity of the weights to errors in the data is also provided, (iii) it establishes a connection between the optimization to compute a lower bound and nuclear norm minimization. The proposed least squares training is successfully applied to a nonlinear system identification example where the proposed lower bound is compared with the optimal value.

This is the set of lecture notes for the PhD course \href{https://www.unibz.it/en/faculties/engineering/phd-computer-science/study-course-offering/2025/36967}{\textit{Physics Informed Neural Network}, held at the University of Bozen/Bolzano} in the academic year 2025/2026. The goal of the course was to introduce the concept of Physics Informed Deep Neural Networks (PINN) and Neural Operators (NOs), discuss their implementation from scratch in PyTorch and using advanced ad-hoc developed open-source libraries such as NVIDia PhysicsNeMo to address real-world problems in various fields (engineering, physics, petroleum reservoir). We discuss recent topics such as Mixture-of-Models, Fourier Neural Operators, Physics-Informed Kolmogorov-Arnold Networks (PIKANs) and Fourier Neural Operators.

Physical-layer key generation (PKG) enables wireless devices to establish shared keys from reciprocal channel observations without directly exchanging the key. This capability is attractive for edge networks, where distributed and resource-constrained devices may require lightweight key establishment with limited access to centralized infrastructure. We introduce a channel-informed neural network for PKG that derives binary key features directly from received IQ measurements while explicitly grounding the learned representation in the underlying multipath channel. The proposed multi-task recurrent neural network jointly learns reciprocity-preserving binary features and an auxiliary channel estimate using a training objective that combines deep metric learning with channel-informed supervision. Structured channel sounding enables channel estimation from over-the-air measurements, while Sionna-RT ray tracing is used to augment training with additional propagation conditions. We evaluate the framework using indoor and outdoor software-defined-radio measurements collected on the POWDER radio testbed. Across all evaluated scenarios, the proposed model produces lower bit disagreement for reciprocal Alice-Bob observations than for Eve-related observations. Ray-traced data augmentation substantially improves key diversity, increasing the unique-key rate to 0.94, 0.99, and 0.99 across the indoor and two outdoor scenarios, respectively. Successfully reconciled channel-informed keys pass the selected NIST randomness tests prior to SHA-3 privacy amplification. The results demonstrate the potential of channel-informed representation learning for decentralized wireless key establishment while highlighting an important tradeoff between key diversity and reconciliation reliability.

We study the uniform approximation of smooth scalar-valued functionals on an infinite-dimensional separable Hilbert space by ReLU neural networks. A key feature in deep learning for functional data is the varying importance of different coordinates/dimensions. Representing the functional input in a basis expansion, we quantify the importance of each coordinate through both the magnitude of its corresponding basis score and the directional sensitivity of the target functional. Our analysis combines coordinate truncation, anisotropic partitioning, local Taylor approximation, and ReLU network realization, while allowing unrestricted interactions among the retained coordinates. We establish a general nonasymptotic upper bound for the uniform approximation error and a complementary pseudo-dimension-based lower bound for the worst-case approximation error. Under generalized exponential coordinate decay $w_ds_d\asymp\exp(-cd^ρ)$, with $ρ>0$, the upper and lower bounds match at the leading order, which is stretched-exponential in the logarithm of the network size budget, and thus yield the nearly optimal approximation rate. This is the first work to characterize neural network approximation error for infinite-dimensional functional inputs explicitly through the joint dimensional decay of coordinate magnitudes and directional sensitivities.

We present the development and application of a three-dimensional Physics-Informed Neural Network (PINN) framework for the investigation of haemodynamic behaviour in the human aorta. The model incorporates a time-resolved simulation of pulsatile blood flow over a two-minute interval, enabling the extraction of pressure and velocity fields with high temporal fidelity. The mechanical stress exerted on the aortic wall was quantified through Laplace's law, with temporal averaging applied to derive representative stress distributions. This approach circumvents the computational overhead associated with conventional computational fluid dynamics (CFD) methods by eliminating mesh generation and exploiting the automatic differentiation capabilities inherent to neural networks. The proposed methodology demonstrates that PINNs can serve as an efficient and accurate alternative for modelling complex vascular flow phenomena, offering significant advantages in scalability and computational cost reduction while maintaining physical consistency.

The Hohenberg-Kohn theorem establishes that, in principle, the ground state (GS) charge density contains all GS information of a many-electron system, such that all GS observables can be expressed as functionals of the GS charge density. Conventional Kohn-Sham density functional theory requires iterative solution of the self-consistent-field equations at substantial computational cost, motivating the development of deep learning surrogates for electronic structure calculations and, in turn, accelerating computer-aided materials design. Here, we propose \textbf{AIDEN}, an \underline{A}tomic-\underline{I}nteraction \underline{D}ensity \underline{E}quivariant \underline{N}etwork for solving real-space charge density. AIDEN separates the element-dependent one-center density from environment-induced density redistribution and represents the latter through complementary atom- and edge-centered tensor correlations. A continuous low-rank Gaussian decoder then reconstructs the density at arbitrary spatial coordinates while reusing atomic encodings independently of the evaluation grid. AIDEN achieves state-of-the-art accuracy on periodic crystal benchmarks while remaining competitive for molecular systems, and further demonstrates zero-shot transferability across several structurally distinct out-of-distribution case studies. Furthermore, AIDEN provides substantially faster inference than both baseline models and full SCF calculations, enabling efficient charge density reconstruction for large-scale electronic structure calculations.

The multimode fiber is among the thinnest imaging conduits available, carrying hundreds to thousands of spatial modes through a cross-section comparable to a human hair, but its endoscopic capabilities are currently limited by the sensitivity of the transmission matrix to the fiber's deformed state. Proximal-only recovery of the fiber's transmission matrix is an appealing approach for enabling general use multimode fiber endoscopy, and within the last decade, machine learning techniques have been applied to both single-ended and double-ended transmission matrix recovery tasks. We present a new approach to this interdisciplinary problem and show that neural networks can generalize to recover transmission matrices of an arbitrarily deformed graded-index multimode fiber from proximal measurements alone.

Boundary representation (B-rep) is the standard format used by modern CAD systems for parametric 3D models. It turns out, the exact same solid can be represented by different B-reps: for example, two engineers using different operations, a geometry kernel rebuilding the file, and an export setting repartitioning faces will lead to different B-reps even though the underlying solid remains the same. We show that existing B-rep encoders are not robust to variation in the B-rep with the same solid on perturbations applied to standard benchmarks, naturally occurring variations inherent to CAD software, and differences in how designers model the same part via a human dataset we created in FreeCAD. The performance of popular B-rep encoders often collapses catastrophically. We propose the canonical region graph, an input representation whose nodes, features and coordinate frame are derived from the solid itself and show theoretical invariance guarantees on repartitioning and rigid motions. It matches the strongest baseline on standard benchmarks, and is stable under every perturbation we test.

In this work, we develop an inverse Physics-Informed Neural Network (PINN) framework to infer the dependence of the scrape-off layer (SOL) perpendicular heat conductivity on plasma density and temperature, $\kappa_\perp(n,T)$. The method combines radial profile measurements of electron density and temperature with the residual of a reduced one-dimensional SOL transport equation, so that the inferred conductivity is constrained by both the measurements and the underlying transport model. Three neural networks are trained simultaneously: two reconstruct the temperature and density profiles as functions of the radial coordinate and transported power, while a third represents the effective conductivity as a function of the local density and temperature. The framework is first validated using synthetic data generated from a prescribed conductivity function, allowing the inferred $\kappa_\perp(n,T)$ to be compared directly with the ground truth. The model recovers the imposed functional dependence with errors below $10~\%$ in the data-constrained region. Bootstrap resampling is shown to provide a practical indicator of prediction reliability and consistency. A scan in the number of plasma profiles used for training and the number of radial measurement positions per profile identifies a practical trade-off between reconstruction accuracy and data availability. Finally, the method is applied to an experimental dataset from the TJ-II stellarator obtained with the helium-beam diagnostic. This exploratory application provides an initial estimate of the effective SOL conductivity and illustrates the potential of inverse PINNs for extracting transport information from plasma edge measurements.

Deep learning models, notably Long Short-Term Memory (LSTM), have demonstrated promising performance in channel estimation for high-mobility vehicular environments. However, their black-box nature and architectural overhead limit trustworthiness and efficiency. Classical explainable AI (XAI) methods rely on costly iterative processes, offering only input-level filtering without addressing architectural fine-tuning. To overcome these limitations, this paper proposes the XAI-assisted Recurrent neural network Attribution for Channel Estimation (X-RACE) framework. X-RACE uses a low-complexity, one-shot dual-optimization strategy to simultaneously evaluate and prune irrelevant input subcarriers and internal hidden units. Furthermore, we propose novel temporal XAI metrics: Saturation Time, Importance Drift, and Relevance Contrast to characterize the LSTM's learning dynamics and memory convergence. Extensive simulations demonstrate that X-RACE reduces inference complexity by at least 44.1% while improving or preserving Bit Error Rate (BER) performance, outperforming classical XAI schemes.

Preoperative prediction of perineural invasion (PNI) in cholangiocarcinoma (CCA) is clinically valuable but remains challenging because PNI-related cues on magnetic resonance imaging (MRI) are subtle, sparse, and spatially localized around the tumor boundary. Standard 3D CNN and transformer architectures process volumetric data in a dense or spatially uniform manner, which can dilute subtle PNI-related evidence while requiring a large number of multiply-accumulate operations over 3D feature grids. To address these limitations, we propose SCINTILLA-SNN, a 3D spiking network composed of a four-stage hierarchical backbone and a Multi-Scale Spike Aggregation (MSSA) module for PNI prediction. The backbone extracts hierarchical volumetric representations through spiking convolutional stages and local spike window modulation stages. Given the resulting stage-wise representations, MSSA maps each spatial token to a learnable content value and modulates it with a spike-dynamics gate derived from firing rate and timestep-wise membrane-potential variability. The resulting score, referred to as the diagnostic token score, is used to selectively aggregate sparse PNI-related evidence. Experiments on a 10-year retrospective cohort of 182 CCA patients show that SCINTILLA-SNN achieves an AUROC of 0.748 under 5-fold cross-validation, while reducing the estimated inference energy by 23.18$\times$ compared with dense MAC-only computation of the same network.

We study the expressivity of spiking neural networks, which provide a natural framework for asynchronous, event-driven computation complementary to conventional feedforward neural networks. We consider the time-to-first-spike model in a setting for which the input-output map is continuous and piecewise linear, with affine pieces governed by causal feasibility constraints that determine which presynaptic spikes occur before a neuron fires. We first show that each neuron's firing time admits a maxout-like representation with exponentially many, highly constrained affine pieces. We then formalize causal regions as polyhedral regions with fixed causal sets and derive upper and lower bounds on the maximal number of causal regions in both shallow and multilayer feedforward spiking networks. Our theoretical and experimental results show that spiking networks can generate richer partitions of the input space than conventional feedforward ReLU networks.

Teacher-student systems, in which a teacher neural network generates training labels so that a student neural network can learn to implement the same function, are widely used as an abstract setting to study learning. However, the structure of the teachers is often overlooked by assuming randomly-generated, normally-distributed parameters. This hides substantial variation in how learnable different teachers are. We formalize learnability as the success rate of converging to the global minimum, as a function of overparameterization, learning algorithm, student initialization distribution, and teacher geometry. We both identify an easy distribution that maximizes node dissimilarity and a hard distribution that minimizes it, and show that these two distributions induce markedly different success rates across a large range of settings and for different activation functions. To explain the gap, we study the loss landscape of small neural networks that contain two distinct kinds of suboptimal local minima, out-of-bounds (OOB) minima at the edge of the data distribution and interior minima within. Assuming infinite data and a fast readout layer, we analytically reduce the loss landscape of small networks to two dimensions, showing that the region of attraction of interior minima changes as a function of teacher structure. In larger networks, maximally dissimilar teachers induce more interior minima, while minimally dissimilar teachers induce more OOB minima. Motivated by these analyses, we show that differentially increasing the learning rate of the readout layer and decreasing the learning rate of the inner biases increases success rates. These findings provide an important step in narrowing the gap between the study of teacher-student networks and more structured functions that arise in practice.

This paper investigates the hypothesis that the first-order structure of physical interactions, i.e. gradients or Jacobians, characterizes the structure of phenomenal experience. It does so in an idealized world inhabited by neural networks, Gradland, where the physics are known and the functions are (mostly) differentiable. The paper introduces two measures of Jacobian structure: effective rank and cohesion, based on Kirchhoff complexity. Applying the measures to a series of worked examples shows the hypothesis accounts for: (1) the duration of experience, that it can prolong over hundreds of milliseconds; (2) the difference between what is experienced vividly and obscurely; (3) the experience of texture; (4) the blooming buzzing confusion presumably experienced by newborns; (5) the difference between ideas that are held distinctly in mind and ideas that are confused; (6) what learning is like; and finally (7) the paper explains the function of rich, dense experience.

Stress localization in heterogeneous solids is governed by the bimaterial interface, where the displacement field remains $C^0$-continuous, while in-plane stresses jump due to the stiffness mismatch. Coordinate-based physics-informed neural networks (PINNs) represent this jump via a prescribed regularization width or a weighted interface penalty, making their accuracy sensitive to how phase-contrast changes are handled. This work presents a variational, label-free physics-informed graph neural network (PI-GNN) in which the heterogeneity is carried by the discretization rather than by the trial field. The solver operates on a conforming adaptive mesh graph, assigns constitutive behavior per element, and minimizes the discrete total potential energy as a single unweighted objective in which only first derivatives appear. The discrete energy on piecewise-linear elements coincides with the finite element (FE) Ritz functional. Dirichlet conditions are enforced by construction, with no penalty term, no interface weight, and no prescribed transition width. Using one fixed architecture, optimizer, and loss across small-strain elasticity and finite-strain Neo-Hookean hyperelasticity in two and three dimensions, the von Mises error remains below $3.58\%$ across a stiffness-contrast sweep spanning $(E_{\mathrm{inc}}/E_{\mathrm{mat}}\in[10^{-2},10^{2}])$, where a strong-form PINN degrades to $5.58\%$, and its displacement error reaches $7.66\%$ against $0.49\%$ for the PI-GNN. A trained network halves the ($σ_{xx}$) error of an energy-based PINN ($5.01\%$ versus $10.94\%$). Training cost exceeds a single FE solve by more than an order of magnitude, so the construction is a variationally consistent, penalty-free interface representation for parametric surrogates and inverse identification rather than a replacement for a one-off FE analysis.

Graph Neural Networks (GNNs) are powerful models for handling attributed graphs in tasks such as classification, link prediction, and community detection, as they enable the aggregation of information from both structural and semantic sources. However, progress in community detection is hindered by the lack of high-quality datasets, since ground-truth community labels are often unavailable and most algorithms proposed in recent literature rely on the same benchmark datasets for model training and evaluation. To address this issue, attributed random graph generators are commonly employed to create synthetic graphs for assessing the strengths and limitations of GNN-based models. Nevertheless, most existing generators rely heavily on power-law degree distributions, despite recent evidence indicating that scale-free networks are rare, particularly in social network contexts. Moreover, state-of-the-art attributed graph generators provide limited flexibility, as they do not allow users to construct communities with varying densities, degree distributions, and sub-community structures. To overcome these limitations, we introduce the Synthetic Community-Aware Attributed Graph Generator (SynCo), a graph generation algorithm that allows users to control the node degree distribution and sub-community structure. We evaluate SynCo across three different tasks: graph mimicking, hyperparameter evaluation, and node clustering tuning. The results show that our model outperforms state-of-the-art approaches in synthetic graph generation and data augmentation, while preserving the original distributions of duplicated and augmented datasets, as confirmed by statistical tests well know in literature. We also demonstrate the ability of SynCo to generate nodes in large scale, up to 2.1 million nodes.

This feature article provides an overview of the theoretical foundations for coVariance neural networks (VNNs), i.e., graph neural networks (GNNs) operating on covariance matrices as graphs. Covariance matrices are ubiquitous across domains, and hence, the deployment of GNNs often leverages graphs of pairwise statistical dependencies. Existing theoretical contributions on GNNs consider abstract graph representations and cannot accommodate the data-driven nuances associated with covariance matrices. This tutorial brings into focus various novel theoretical insights via mathematical analyses of VNNs that have broad signal processing implications, including: (i) a conceptual equivalence between VNNs and principal component analysis (PCA)-based information processing; (ii) refined stability bounds on predictive outcomes in the presence of finite sample-induced covariance matrix perturbations; and (iii) refined characterization of transferability of VNNs across multiscale datasets. The theoretical insights discussed herein provide the underlying principles and justification towards adopting VNNs over workhorse PCA-based learning pipelines, in applications where covariance matrices are useful descriptors of data structure. We also convey how impact of these foundational advances permeates to \textit{principled} designs and applications of learning methods across broad domains where covariance matrices emerge. Notably, we elucidate the conceptual insights facilitated by VNNs to the specific task of characterizing brain age gap for neurodegenerative conditions using neuroimaging datasets, a timely problem in computational neuroscience. Broader impacts to other application domains are discussed as well.

EdgeAI systems are increasingly employing computer vision applications to enable intelligent, on-device decision-making in real-time. However, these deployments face highly dynamic operational conditions, with fluctuating constraints on latency, power availability, and memory resources. Deep Neural Networks (DNN), which follow fixed computational execution flows, lack the flexibility to adapt to such variability, resulting in inefficient and suboptimal performance in edge scenarios. This underscores the need for architectures that are not only efficient but also dynamically scalable at runtime. In this paper, we propose Elastoformer: A framework that transforms conventional neural networks (NN) into Elastic NN capable of real-time elastic inference. Unlike the conventional bag-of-models approach, which requires maintaining multiple independent models for different operating conditions, Elastoformer offers a single, modular solution that dynamically switches between multiple modes of operation at runtime, adapting efficiently to the changing computational budgets of edge devices without the overhead of managing separate models. Experiments reveal that our framework achieves up to 85% reduction in computation FLOPs, 50% reduction in latency and 76% reduction in memory overhead, while showcasing the architecture agnostic nature of the framework across both Vision Transformers and CNNs. Our code is available at https://github.com/sudaksh14/Elastoformer.

The digitalisation of electrical distribution networks has increased the exposure of power-grid infrastructure to cyber attacks. Existing intrusion detection systems (IDSs), however, often rely on computationally expensive deep learning models that are difficult to deploy at the edge. Periodic retraining also exposes these systems to machine unlearning attacks, where selective data removal can degrade detection performance. We propose a hybrid Spiking Neural Network (SNN) and XGBoost architecture that combines efficient temporal encoding with a lightweight classifier and provides structural resilience to such attacks. The SNN is trained once on clean data and used as a fixed feature extractor, while only the XGBoost classifier is retrained during model updates. Evaluated on two real-world public power-system datasets, the proposed method achieves 99.9% accuracy (F1-macro 0.999) on the Synchrophasor dataset and 95.0% accuracy (F1-macro 0.943) on the MSU/ORNL dataset, outperforming standalone baselines. Under selective label-flipping attacks, the hybrid model loses only 0.9% F1-macro at 10% poisoning and delays target-class collapse from 60% to 70% poisoning compared with raw models. These results demonstrate that neuromorphic temporal encoding can provide both accurate cyber-attack detection and improved resilience to data poisoning in cyber-physical systems.

An input may activate few hidden units even when different inputs collectively use an entire network. We study the statistical complexity of this input-dependent sparsity in the one-hidden-layer ReLU model of Awasthi et al. (COLT 2024). For width $s$, at most $k$ active units per input, and effective weight and bias bounds $W,B$, every size-$m$ sample in the class's fixed radius-$R$ input domain satisfies $\mathcal{R}(S)\le CWR\min\{k,\sqrt{sk/m}\log^{3/2}(2m)\}+kB/\sqrt m$. A support-preserving cover and a single normalized chaining argument remove the previous explicit dimension factor, up to logarithms. Lower bounds on appropriate i.i.d. marginals match up to those logarithms, showing how changing active units across inputs retains a width dependence. The input domain matters: zero-bias networks sparse on the entire ball have at most $2k$ nonzero units and complexity $O(kWR/\sqrt m)$, whereas bias bounds comparable to $WR$ restore the worst-case rate on that same domain in only logarithmic dimension. A spherical-cap construction proves the latter claim without assuming sparsity merely on the sampling support. For a specified normalized bounded loss and biases comparable to $WR$, we also obtain agnostic minimax excess-risk bounds of order $\min\{1,\sqrt{s/(km)}\}$ up to logarithms.

Parametric PDEs can admit different boundary conditions with different accuracy and computational cost. We introduce a framework for learning when one reduced boundary condition can replace another: paired solutions train a neural network to estimate the resulting domain and boundary errors, and the simpler condition is used only when both predicted errors meet prescribed tolerances. We focus on singular limits in applications, in which a stiff Robin or nonlinear boundary law is replaced by its limiting Dirichlet form. We evaluate the method on a galvanic corrosion problem and other nonlinear stationary and evolution problems.

Wallet reputation scores decide who receives an airdrop, who can borrow, and who enters an allowlist across decentralised finance. They almost always begin as hand-written formulas: compositions of clamped logarithmic, linear and square-root transforms over behavioural features, with every threshold and point award set by hand. Such a formula is readable and deterministic, but it is piecewise and non-differentiable, it cannot improve as data accumulates, and it cannot distinguish a feature that is genuinely zero from one its pipeline failed to capture. We present zScore-N, the neural network that replaced ours in production. The formula served as its teacher: calibrated against 5,208,952 wallets sampled across 2019-2024 and verified to reproduce production output to within 2.3e-13, it supplies unlimited labelled training data at zero label noise. The trained network reproduces it to 0.58 points RMSE on the 1000-point scale (R^2 = 0.99997), against 2.25 for gradient-boosted trees and 28.04 for linear regression on identical features and splits. Trained with missing-value masks against uncorrupted targets, it halves the error that incomplete data introduces: at 10% feature-level missingness the formula drifts 51.4 points from its own complete-data output with a systematic -12.5 point bias, while the network drifts 17.9. The network carries the score at production scale, across a population of millions of wallets spanning six orders of magnitude in size and activity.

Physics-Informed Neural Networks (PINNs) have recently emerged as a promising approach for solving Partial Differential Equations (PDEs), offering a meshfree alternative that integrates physical principles into the learning process. This presents a new paradigm compared to traditional discretization methods and purely data-driven machine learning techniques. While promising, PINNs are not a panacea; they inherit challenges such as spectral bias and unstable convergence. Moreover, their potential in seismology remains largely unexplored. In this work, we provide a robust and critical assessment of PINNs for solving the elastic wave equation in seismology. We investigate the performance of PINNs on problems with varying degrees of complexity across various seismic sources and parameter models, from constant to highly heterogeneous settings. A pivotal aspect of our work involves investigating whether embedding physical principles directly into the network architecture enhances convergence and accuracy. We test an extensive range of neural architecture designs, from unrestricted, uninformed PINNs to highly specialized ones. We find that integrating an understanding of wave physics into the network design significantly improves accuracy. For instance, introducing a custom wavelet or plane wave layer, coupled with encoder and decoder layers, consistently yields a relative $L_2$ error approximately half that of the standard PINN, as evidenced across numerous experiments. We further demonstrate that this novel architecture enhances accuracy when applied to the acoustic wave equation, underlying the versatility of our network. Another key contribution of our research is the successful conditioning of PINNs on seismic source locations. This signifies a considerable advancement towards rapid seismic hazard detection and seismic analysis.

Understanding generalization remains a central challenge in machine learning because it requires jointly considering data, architecture, and training dynamics. In this paper, we develop a theoretical framework that characterizes how these factors jointly shape generalization performance throughout training. More precisely, we study a broad class of neural networks trained under the $\ell^2$ loss by gradient descent (GD) with weight decay, and prove the convergence of GD to a neighbourhood of the global minimizers of the empirical loss. By partitioning the space based on the input data, we then decompose the population error into data error, optimization error, and prediction variation error, and bound them separately. In particular, for the prediction variation error, which measures the oscillations of the learned function, we propose (local) approximate homogeneity and derive explicit cellwise and layerwise bounds for its evolution along the training trajectory. These bounds yield two important implications: a necessary condition of improved generalization explains differences in layerwise generalization behavior; a sufficient condition describes delayed generalization and provides a theoretical characterization of grokking.

We study the use of graph neural networks (GNNs) for finding approximate ground states of Ising models. Efficiently finding these ground states is of broad significance because many combinatorial optimization problems can be formulated as an Ising model with the appropriate choice of couplings and fields. Exactly solving these problems is hard but there are many good heuristic methods. A lineage of these heuristics build from mean-field approximations: one approach uses the leading eigenvector of an appropriately defined matrix, another is the min-sum algorithm, also known as the energetic cavity method. Without modification, GNNs perform worse than both of these methods. We consider small modifications to the GNN to incorporate these heuristics and find that this considerably improves performance. While the modified approach is competitive against other deep-learning approaches, we still find that simulated annealing is reliably at least as good as deep learning methods for the same computational cost.

Segmentation of complex structures in X-ray tomographic data is a fundamental task in biomedical research, but it often requires large amounts of precisely annotated data, making fully supervised approaches costly and difficult to scale. In this study, weakly supervised deep learning is investigated as a strategy to reduce annotation effort while maintaining accurate segmentation. A two-dimensional convolutional neural network based on the nnU-Net framework was adapted to a weak supervision setting using sparse dot-based annotations, complemented by a limited number of fully segmented images. The approach was evaluated on high-resolution microCT slices of rat kidneys, targeting the segmentation of renal glomeruli, which are small, low-contrast anatomical structures. Results indicate that weak supervision provides a meaningful learning signal, enabling reliable localization of glomeruli even in the absence of dense labels. Incorporating a small set of high-quality annotations substantially improves segmentation performance, approaching that of a fully supervised model. These findings highlight the potential of weakly supervised learning as an annotation-efficient strategy for the analysis of complex structures in X-ray tomographic data, and suggest that alternative loss formulations tailored to sparse annotations may further enhance performance.

Graph neural networks (GNNs) are a class of neural networks suitable for learning on graph-structured data. Their application to spatial data is a natural extension, however its relatively unclear which message-passing operations, architectural configurations, and graph representation is best suited for classifying changes to objects in electronic navigational charts (ENCs)--geospatial vector datasets used for marine navigation. Maintaining these datasets is a challenge, and categorizing changes to objects in the ENC based on their significance to navigational safety is of particular importance. Here, we propose to represent these vector navigation datasets as a graph structure where the spatial objects serve as nodes and their spatial and semantic relationships form edges. We encode both the old ENC dataset and new ENC dataset into a pair of graphs and frame the task as a graph-pair classification problem. Building on this representation, we investigate the use of GNN architectures to classify whether the encoded graphs constitutes a critical or non-critical risk to navigational safety. We train and evaluate several GNN architectures and model configurations on ENC changes reviewed by maritime experts. Our results demonstrate that graph-based representations improve the classification of ENC updates, providing a scalable approach for automating or improving ENC maintenance workflows.

Physics-informed neural networks (PINNs) offer a promising framework for modeling semiconductor devices, yet standard architectures struggle with severe numerical stiffness and multiscale spatial discrepancies inherent to oxide heterostructures. Here, we demonstrate a cascaded PINN architecture coupled with a custom second-order Chebyshev second kind polynomial spectral optimizer (DSO V2 Hybrid) to model ion-electronic drift-diffusion transport in Pt/SrTiO$_3$/Si memristive heterostructures across a 20 nm STO film on a 380 $μ$m Si substrate. By isolating potential, carrier density, and vacancy transport into four sequentially trained sub-neural-networks, our model circumvents condition numbers exceeding $10^{16}$ without operator splitting. The trained surrogate reproduces experimental conductive-AFM current-voltage hysteresis ($R^2 > 0.96$) while ensuring strict Poisson consistency across continuous space. Compared to conventional finite-element solvers (e.g., COMSOL), the PINN surrogate enables differentiable inverse parameter estimation and linear time inference.

Bitcoin's pseudonymous nature makes it challenging to analyze user-level activity, since a single user may control multiple identifiers (addresses). Existing heuristic-based methods attempt to identify addresses belonging to the same user, but they often produce flat cluster assignments with limited modularity and are prone to errors such as merging different users together. In this work, we propose a method for refining heuristic-obtained clusters by grounding our clustering on contrastive embeddings yielded by graph neural networks. Our contributions are threefold: (i) we release a publicly available dataset of Bitcoin transaction graphs containing a substantial number of clusters; (ii) we propose a methodology for learning address embeddings consistent with heuristics, and back it up with theoretical guiding intuitions; (iii) through hierarchical clustering, we enable a finer analysis of heuristic clusters and provide a quantitative criterion for flagging suspicious merges.

Higher-order interaction components are important for signal, image, and video modeling, but explicit high-order operators often suffer from rapidly increasing parameter and computational costs. This paper presents kVNN, a learnable kernelized Volterra Neural operator for compact higher-order filtering. The motivation is to use kernelization to improve the efficiency of Volterra-type neural operators while providing a structured interpretation of their higher-order components. The proposed formulation combines the order-wise structure of Volterra filtering with learnable polynomial-kernel atoms, allowing different interaction orders to be represented by separate learnable centers and coefficients. This order-decoupled representation avoids explicit high-order tensor parameterization and can be implemented as a CNN-compatible layer. Experiments on representative vision tasks show that kVNN achieves a favorable accuracy--efficiency trade-off.

Training Physics-Informed Neural Networks (PINNs) requires jointly optimizing physics residual and initial/boundary condition loss terms, which often induce conflicting gradients. Gradient surgery methods mitigate this issue by constructing directions from loss-specific gradients to reduce conflict before optimizer transformation. However, even when the constructed direction is conflict-free, this property may not be preserved after optimizer transformation. Let $a_t$ denote the direction constructed by gradient surgery, $u_t$ the optimizer proposal, and $\mathcal{C}_t$ the conflict-free cone induced by the loss-specific gradients. We show that modern optimizers can transform $a_t$ through mechanisms such as historical state, adaptive scaling, preconditioning, or decoupled weight decay, so $a_t \in \mathcal{C}_t$ does not generally imply $u_t \in \mathcal{C}_t$. We refer to this optimizer-induced discrepancy in conflict-freeness between $a_t$ and $u_t$ as Gradient-Update Mismatch (GUM). Accordingly, we propose Gradient-Update Alignment (GUA), which projects $u_t$ onto $\mathcal{C}_t$ to obtain the aligned update $p_t$ and applies $p_t$ to the parameters. When the optimizer maintains internal state, GUA further adjusts this state toward targets reconstructed from the applied update. We conduct extensive experiments and find that GUM is widespread across momentum, adaptive, and curvature-based optimizers, with conflict rates reaching up to 86.3%. Across all PINN settings, GUA achieves conflict-free applied updates and consistently improves various gradient surgery methods, reducing the relative $L_2$ error by up to 98.2% in individual settings. Data and code are available at https://github.com/JingXiao10/GUA.

Graph neural networks (GNN) based on message passing are provably no more powerful than the one-dimensional Weisfeiler--Leman colour-refinement test (1-WL): two graphs it cannot tell apart receive identical representations, however deep or wide the network. A common remedy augments node or edge features with precomputed structural descriptors, most often counts of a fixed small subgraph such as triangles or longer cycles, but such counts require committing in advance to the size of the substructure counted, a choice usually made blind to the data. We study a descriptor that avoids this choice. The edge-girth of an edge is the length of a shortest cycle through it, and its multiplicity is the number of such shortest cycles; together they form a per-edge invariant that reports cycles of arbitrary length, computable exactly by a single breadth-first search per edge. Injected into a gated message-passing architecture, EGAGNN, it reaches a test MAE a factor three below the closest gated comparator on the ZINC-12k regression benchmark at 104k parameters; against bounded cycle-counting descriptors under the same architecture, it matches only a dictionary counting cycles up to length eight, using twice as many channels, while a dictionary capped at length four performs no better than no structural information at all. On graph discrimination we prove a matching limitation: on graphs where every edge sees the same number of shortest cycles of the same length, the descriptor becomes constant and any model built on it collapses back to the 1-WL bound. This holds without exception across all 400 pairs of the BREC benchmark: not one of the 90 such pairs is distinguished.

The research explores the pioneering integration of Physics-Informed Neural Networks (PINNs) into the domain of Ground-Penetrating Radar (GPR) data prediction. This research presents a detailed development framework for a specialized PINN model, proficient at interpreting and forecasting GPR data, much like how medical imaging models predict tumor behavior. By harnessing the synergy between deep learning algorithms and the physical laws governing subsurface structures or in medical terms, human tissues the model effectively embeds the physics of electromagnetic wave propagation into its architecture. This ensures that predictions not only align with fundamental physical principles but also mirror the precision needed in medical diagnostics for detecting and monitoring tumors. The suggested deep learning structure comprises three components: a CNN, a spatial feature channel attention (SFCA) mechanism, and ConvLSTM, along with temporal feature frame attention (TFFA) modules. The attention mechanism computes channel attention and temporal attention weights using self-adaptation, thereby fine tuning the visual and temporal feature responses to extract the most pertinent and significant visual and temporal features. By integrating physics directly into the neural network, our model has shown enhanced accuracy in forecasting GPR data. This improvement is vital for conducting effective assessments of bridge deck conditions and other evaluations related to civil infrastructure. The use of Physics Informed Neural Networks (PINNs) has demonstrated the potential to transform the field of Non-Destructive Evaluation (NDE) by enhancing the precision of infrastructure deterioration predictions. Moreover, it offers a deeper insight into the fundamental mechanisms of deterioration, viewed through the prism of physics-based models.

The Levenberg-Marquardt (LM) algorithm is a well-known second-order method for rapid convergence and strong robustness when training small- to medium-sized neural networks (NNs). However, its computational and memory costs increase significantly as the number of parameters in an NN grows. To address this limitation, subspace methods have been proposed, such as the Krylov subspace LM (KSLM) and the hybrid subspace LM (HSLM), making second-order algorithms more efficient. In this work, we evaluate the subspace Levenberg-Marquardt algorithms for regression and classification tasks in neural networks. We compare the performance of subspace LM variants with the classical LM method, as well as other popular first-order algorithms, such as stochastic gradient descent (SGD) and Adam.

This work studies hybrid quantum-classical neural networks for learning routing heuristics. Specifically, this paper asks whether small quantum neural networks can replace parameter-heavy modules inside a competitive attention-based routing model while maintaining solution quality. For the capacitated vehicle routing problem, encoder feed-forward replacement emerges as the most promising design: it reduces the number of model parameters by 56.6% while keeping the hybrid model close to the classical neural baseline at small and medium instance sizes, although the gap grows for larger instances. This work also compares to classical routing algorithms, which remain highly competitive and often superior on the fixed Euclidean test sets. Our results therefore do not indicate quantum advantage or solver dominance, but identify encoder feed-forward replacement as a viable hybrid-module compression strategy for neural combinatorial optimization.

Observations increasingly reveal the coupled radiative, chemical, and dynamical processes that shape exoplanet atmospheres. Interpreting these atmospheres requires models that can capture this complexity. However, multidimensional models remain fundamentally limited by computational cost, and answering key questions requires simulating the governing physical mechanisms at speeds classical methods cannot achieve. As a result, models often rely on simplifying approximations, such as equilibrium chemistry, even when those assumptions miss important effects. There is a pressing need for fast and accurate chemical kinetics solvers to model planetary atmospheres. Here we present a machine learning local-box chemical kinetics solver for exoplanet atmospheres using a residual flow-map architecture. We demonstrate that this surrogate model is several orders of magnitude faster than a classical solver, achieving microsecond-scale inference while retaining percent-level accuracy. The surrogate model covers a parameter space that spans $T=300$-$3000$ K, $P=10^{-6}$-$10^{4}$ bar, $Δt=10^{-3}$-$10^{8}$ s, and compositions ranging from $10^{-2}$ to $10^{3}$ times solar in both C/O ratio and metallicity. Our model outperforms several commonly used machine learning architectures and performs robustly under the extreme stiffness characteristic of atmospheric chemistry. The machine learning framework presented here is a flexible and efficient approach to emulating state-to-state flow-map problems that commonly arise in numerical simulations.

The linear recurrent neural network (LRNN) is a simple model for studying how much memory a network builds up as it trains. For uncorrelated inputs, earlier work found that training itself settles the network between keeping the past and reacting only to the present. Real sequences are correlated, and we solve the learning dynamics exactly for correlated inputs. In the solution, keeping the past carries a cost. The whole effect of correlation lands on that cost. This cost reduces to the earlier one when inputs are uncorrelated and grows once they are positively correlated. Three findings follow. (1) Correlation reshapes the course of learning, not only its end. Memory builds, overshoots, and is partly removed, and the settled network keeps less of the past. (2) Memory switches off at a threshold set by one number, how much each input resembles the one just before it. Neither sequence length nor longer-range correlation moves this threshold. Memory is worth keeping only when the task needs the previous input more than the current input already supplies it through correlation with the past. (3) The best network changes too. Zero error demands a feedthrough, a path that passes the current input straight to the network's output and remembers nothing, and training builds it unprompted when given one spare hidden dimension. Our work turns one property of the input into a prediction of whether a network learns memory and explains why correlated data turns recurrent networks into change detectors.

Many parameter-efficient methods generate the parameters of a large neural network from a low-dimensional latent representation. Given an architecture $Φ$ with $P_Φ$ parameter slots, we write $\boldsymbolθ_f=\mathcal{G}(\boldsymbolξ_f)$, where $\mathcal{G}\colon\mathbb{R}^M\to\mathbb{R}^{P_Φ}$ is a parameter generator and $\boldsymbolξ_f\in\mathbb{R}^M$ is a latent representation of the target function $f$. The architecture $Φ$ and the generator $\mathcal{G}$ are shared across the entire target class, while each target $f$ is represented by its own latent vector $\boldsymbolξ_f$, with $Φ_{\mathcal{G}(\boldsymbolξ_f)}$ approximating $f$. This framework encompasses hypernetworks, low-dimensional parameterizations, parameter-efficient adaptation, and model compression. Understanding the tradeoff between the latent dimension $M$ and the network budget $P$ is therefore fundamental to characterizing the expressive efficiency of these methods. We study this tradeoff for affine generators and fully connected ReLU architectures. More precisely, optimizing jointly over architectures $Φ$ satisfying $P_Φ\leq P$ and affine generators $\mathcal{G}:\mathbb{R}^M\to \mathbb{R}^{P_Φ}$, we prove that the optimal worst-case uniform approximation error over the unit ball of $α$-Hölder functions on $[0,1]^d$, where $0<α\leq1$, has the sharp order $\bigl(P\min\{M,P\}\bigr)^{-α/d}.$ In particular, our result shows that even a fixed-dimensional latent space suffices to achieve vanishing approximation error as the network budget increases.

Neural network mixed-effects models (NMMs) have gained traction by combining the strong representation and predictive power of artificial neural networks with the capacity of mixed-effects modeling to capture complex correlation structures. However, existing estimation approaches rely heavily on manual derivations of objective functions and gradients, which inherently forces simplifying approximations and severely constrains the complexity and accuracy of NMMs. In this work, we introduce a general framework for implementing NMMs using Template Model Builder (TMB). By leveraging automatic differentiation and Laplace approximation, TMB requires users to specify only the negative joint log-likelihood and any regularization terms. The framework automatically integrates out random effects and evaluates the marginal objective function alongside its exact gradients, eliminating the need for manual derivations or ad hoc approximations. We demonstrate the efficiency, flexibility, and statistical performance of TMB-based NMMs across two numerical examples, including an application to monotonic NMMs. Reproducible code is provided to facilitate broader adoption.

A central question in modern machine learning is how much a trained model can be compressed without changing its behavior, to reduce the memory, compute and energy required to deploy it. To study this, we quantify functional degeneracy through the behavioral recovery rank, defined as the number of leading behavioral-Hessian eigendirections required to recover a trained model's performance. Using the behavioral recovery rank as a geometric benchmark for compression, we find that structural and magnitude pruning retain more degrees of freedom, even after the task is saturated. This gap suggests that functional redundancy is distributed across parameter directions and is not exposed by individual weights or neurons.

Optimizing absorption, distribution, metabolism, and excretion (ADME) is an important part of small molecule drug discovery. Many machine learning models have been built to predict ADME properties to facilitate this optimization process, but explaining model predictions is challenging. We propose a new graph neural network architecture with built-in meaningful per-atom attributions. Our model MolLedger outputs predictions that are the sum of per-atom scores. MolLedger's additive framework obtains exact interpretability at no cost to performance because the global context vector gives the additive head enough context to produce good per-atom scores. Furthermore, MolLedger produces attributions that are more faithful to chemical properties than other interpretability methods because the auxiliary loss in MolLedger anchors the atom scores to chemical properties. Our case studies comparing interpretations from multiple methods on molecular pairs reveal that MolLedger is much better at producing sensible explanations for predicted property changes.

We consider for an arbitrary fixed $ρ$ and for each positive integer $n$ a multilayer feedforward artificial neural network with $ρ$ layers, $n$ neurons in the first layer (the input layer) and only one neuron, the output neuron, in the last layer. Very roughly formulated, the main result is that if the distribution of weights of connections from a layer to the next are, for all large $n$, approximated well by a fixed continuous (but otherwise arbitrary) curve which does not depend on $n$, and if the values of the $n$ input neurons are independently and identically distributed with a continuous probability density function, then there is a number $ψ$ such that for all $\varepsilon > 0$ the probability that the value of the output neuron is in $[ψ- \varepsilon, ψ+ \varepsilon]$ tends to 1 as $n$ tends to infinity.

Forecasting the long-horizon evolution of mechanical systems from position-only observations is a pivotal yet difficult task, as hidden velocities and trajectory-specific physical properties must be inferred simultaneously. Although physics-guided neural networks like Lagrangian Neural Networks (LNNs) guarantee physical plausibility, they generally require complete state inputs and lack adaptability to changing system parameters. To break these limitations, we introduce History-informed Lagrangian Neural Networks (HiLNN). Grounded in the insight that temporal position sequences implicitly encode underlying dynamics, HiLNN employs a recurrent encoder to extract a latent context from history. This context not only reconstructs the unobserved initial velocity but also adaptively modulates the mass matrix, potential energy, and damping coefficients of a structured Lagrangian system. By leveraging a differentiable RK4 rollout scheme, the entire pipeline is optimized end-to-end under multi-step trajectory supervision and energy-consistency regularization. Empirical evaluations across conservative, dissipative, and heterogeneous variable-parameter systems show that HiLNN delivers superior long-term prediction accuracy and maintains precise energy profiles compared to state-of-the-art baselines. The source code is publicly available at https://github.com/yingtian22/History-informed-LNN.

Verification of neural networks against relational specifications, such as global robustness, is crucial for safety-critical applications of cyber-physical systems (CPS), given their increasing adoption of AI components. Compared to simple trace properties (e.g., local robustness), verifying relational specifications requires reasoning about the relationship between multiple network inferences, which brings significant technical challenges. Existing research has explored abstraction techniques based on sound and convex over-approximation of neural network outputs; however, since these approaches are inherently incomplete and may raise false alarms, they further underscore the need of effective abstraction refinement. In this paper, we propose a branch-and-bound (BaB) framework to mitigate the issue, which iteratively splits the problem until all sub-problems are verified. Specifically, our BaB framework features splitting of relational neurons rather than individual neurons as prior works do, and as the core of our technique, we devise a relational neuron selection strategy based on the dual formulation of the verification problem, which allows us to efficiently select the (most likely) optimal relational neuron that maximizes the refinement brought by problem splitting. We evaluate SaBRe on 817 verification problems across ACAS Xu, MNIST-F, MNIST-C, CIFAR and GTSRB. The results show that SaBRe outperforms different baseline approaches, in terms of the number of solved instances and verification efficiency, which demonstrates the effectiveness of our proposed techniques.

In this research work, we are constructing the sensing matrix, which is essential for the success of the compressive sensing technique. We have chosen a learning-based technique for the construction of the sensing matrix. The novelty and uniqueness of the proposed technique is that it does not use any data set and also does not use a specific application. It uses the mathematical property/constraint for the construction of the sensing matrix for the perfect recovery of the signal. The perfect recovery of signals is an old and still very challenging problem in real-world applications. In late 2000, compressive sensing became a popular mathematical tool for the perfect recovery of sparse signals. The core of the compressive technique is the construction of the sensing matrix, which satisfies certain special properties such as restricted isometry property (RIP), null space property (NSP), and spark property (SP). All these properties are NP-hard problems and hence computationally challenging to solve. For all practical purposes, the construction of the sensing matrix needs to achieve low mutual coherence to achieve the perfect recovery of the signals. We have used a neural network for the construction of the sensing matrix, and this framework constructs a binary sensing matrix with low mutual coherence. The entries in the matrix are generated through a shared underlying rule. The proposed architecture is simple and does not use large-scale training data sets. Such uniqueness and novelty bring a drastic reduction in computational cost, and also, for the first time in literature, the use of a mathematical property for defining the loss function. In this proposed research work, the mutual coherence property has been used in the neural network framework. Such a neural network framework brings generality, robustness, and reduces storage requirements.

McCoy & Griffiths (2025, henceforth M&G) suggest that a Bayesian prior can be distilled into Artificial Neural Networks (ANNs) through Model-Agnostic Meta-Learning (MAML, Finn et al., 2017). They support this empirically by showing that meta-trained networks demonstrate formal language learning abilities comparable to Yang & Piantadosi (2023)'s Bayesian learner, significantly outperforming standard ANNs. We point out that under the standard interpretation of a prior, M&G's procedure does not actually instill one; it merely initializes network weights favorably, leaving the objective function unchanged. We then consider a more permissive interpretation, where the system as a whole can be seen as implementing a Bayesian learner even without an explicit prior in the objective. We show that this interpretation faces nontrivial challenges. Finally, we assess how well MAML approximates the empirical results of Bayesian learning, showing that unlike genuine Bayesian learners, M&G's model overfits and generalizes poorly to unseen data.

A flat training curve does not reveal whether a neural network has reached a global optimum, is locally trapped, is representation-limited, or is mismatched to its trainer. We introduce Training Under Challenge, an executable-certificate framework in which predeclared, architecture-valid procedures construct complete alternatives in the same certified class and reevaluate the same objective. Any lower-valued candidate is a replayable witness that lower-bounds the checkpoint's empirical global-optimality gap. Passing a finite suite is only suite-relative; global-gap conclusions require a separately justified coverage mechanism. We define a resource-indexed challenge-power modulus that characterizes the largest gap compatible with passage. For squared loss, current block-decrease operators make coverage checkable and yield uniform and realized-residual bounds. We prove the converse frontier: without coverage, a first-order ReLU trainer can reach infinitely many exact conditional head optima while converging to a non-global point. On a channel-gated ResNet-18 distillation problem with known optimum, eight internal challenges cover all 240 audited output directions, and realized-residual bounds lie within factors of 1.74--3.02 of the true gap. Paired predictive certificates separate decoder under-use from representation insufficiency, while quantized-denoising studies demonstrate diagnosis, repair, and current-state recertification.

Neural networks can often be trained or fine-tuned through random low-dimensional reparameterization, where a small latent vector is mapped into a full parameter update by a frozen random map. This raises a practical question: how large must the latent search space be to reach a low-loss region? We first express the known accessibility transition in an equivalent conic form, centered for compact convex targets at the statistical dimension of the polar cone. Our main theoretical contribution is an orientation-resolved quadratic master formula that predicts the random-slice residual from both the curvature spectrum and the reference-to-solution displacement profile. It yields a self-consistent isotropic-orientation predictor and, in a conservative radius-only specialization, recovers the earlier Gaussian-width quadratic bound. Building on this analysis, we introduce Random Mapping Networks (RaMaN), which instantiate the predicted latent dimension using structured Hadamard or seed-regenerated Gaussian maps. These constructions avoid the O(dP) storage of dense random maps and reduce optimizer-state memory from O(P) to O(d). We also develop matrix-free curvature approximations and sweep-free dimension selection. Across controlled quadratic and neural-curvature experiments, the orientation-resolved predictor closely tracks measured transition locations and outperforms orientation-agnostic approximations when displacement direction matters. End-to-end experiments further show sharp, protocol-dependent training transitions across image and language models.

Direct teleoperation of vehicles faces critical technical bottlenecks: communication latency and the operator's inability to physically perceive unmodeled environmental disturbances (e.g., aerodynamic drag, bank angles) coupled with highly nonlinear tire-road dynamics. To address these challenges, we propose a tailored unilateral teleoperation framework. The system integrates the Wave Variable (WV) approach to passively guarantee stability under stochastic delays, and an adaptive Radial Basis Function Network (RBFN) to actively compensate for vehicle-specific uncertainties. Unlike existing WV-neural network architectures designed for bilateral robotic arms, our framework features decoupled adaptive laws specifically designed for vehicle longitudinal and lateral dynamics. Furthermore, compared to model-heavy predictive controllers, the model-free RBFN offers rapid online adaptation without heavy computational overhead. Building upon our preliminary theoretical formulation, this brief paper presents comprehensive comparative analyses and real-world hardware validations. Simulation benchmarks against PID, LQR, MPC, and NMPC demonstrate that the RBFN achieves superior robustness against unmodeled disturbances while requiring orders of magnitude less execution time than MPC and NMPC, making it ideal for resource-constrained vehicle edge computing. Finally, hardware-in-the-loop experiments using a 1/10th scale vehicle over a 4G network validate the system's practical feasibility, safety, and robust trajectory tracking under physical road uncertainties.

Deep neural networks are increasingly deployed in safety-critical domains as perception modules, where failures are often caused due to rare and under-represented scenarios. This necessitates the need to evaluate the semantic robustness of perception models; conformance of behavior to high-level requirements over real-world perceptual variability. To address this, we propose SeFaR, a framework for systematic semantic-feature-centric testing of vision models. Given a natural-language requirement and a set of satisfying inputs, SeFaR evaluates robustness with respect to diverse realistic semantic variations that preserve requirement satisfaction. The approach employs a novel hierarchical concept model enabling structured exploration of the feature space and incorporation of domain knowledge via user-defined concepts. State-of-the-art diffusion and vision-language models are leveraged to generate photorealistic semantics-preserving perturbations and identification of previously unknown features impacting behavior. A feedback-driven adaptive process is adopted to generate interpretable failure-inducing semantic concepts along with corresponding test inputs. Evaluation on case studies demonstrates that the proposed framework effectively satisfies requirement preconditions while identifying requirement-independent features that influence model decisions, enabling it to both uncover faults and relate them to such features.