Neural Network

Quadratic constraints (QCs) are widely used to characterize nonlinearities and uncertainties, but generic analytical characterizations can be conservative on bounded domains. This paper develops a framework for constructing verified quadratic characterizations of scalar relations in the two-dimensional real plane. Candidate quadratic inequalities are locally generated by solving convex quadratic programs using samples from the relation and exterior sample points. They are then verified globally using sum-of-squares certificates over an exact semialgebraic description or, in the case of nonpolynomial relations, over relaxed polynomial descriptions. The resulting verified constraints define a sound overapproximation of the scalar relations over the considered domains. These constraints are directly compatible with existing analysis frameworks based on QCs and pointwise integral quadratic constraints (IQCs) for static nonlinearities and uncertainties, and they can also be embedded in QC-based semidefinite programs for reachability and safety analysis of feedforward neural networks. For smooth activations such as $\tanh$, the method yields domain-dependent quadratic characterizations that constitute an alternative to generic sector- or slope-based descriptions. For ReLU networks, we give methods to reduce conservatism in QC-based reachability analysis of feedforward networks by exploiting dependencies between neurons and tighter local bounds. Numerical examples demonstrate improved reachability results for smooth activations, reduced conservatism for ReLU networks, and applicability beyond neural networks through an example involving saturation.

Labeling a training set is often expensive and susceptible to errors, making the design of robust loss functions for label noise an important problem. The symmetry condition provides theoretical guarantees for robustness to such noise. In this work, we study a symmetrization method arising from the unique decomposition of any multi-class loss function into a symmetric component and a class-insensitive term. In particular, symmetrizing the cross-entropy loss leads to a linear multi-class extension of the unhinged loss. Unlike in the binary case, the multi-class version must have specific coefficients in order to satisfy the symmetry condition. Under suitable assumptions, we show that this multi-class unhinged loss is the unique convex multi-class symmetric loss. We also show that it has a fundamental local role: the linear approximation of any symmetric loss around score vectors with equal components is equivalent to the multi-class unhinged loss. We then introduce SGCE and alpha-MAE, two loss functions that interpolate between the multi-class unhinged loss and the Mean Absolute Error while allowing control of the beta-smoothness of the loss. Experiments on standard noisy-label benchmarks show competitive performance compared with existing robust loss functions.

We develop a representability-aware and interpolable neural network (NN) framework for predicting two-particle reduced density matrices (2-RDMs). The NN incorporates a subset of representability conditions through its architecture and loss function, and can operate on different momentum meshes, enabling evaluating the representability conditions across multiple meshes, which we call interpolated representability condition. The framework can be used either to predict 2-RDMs on large momentum meshes by interpolating exact results from small meshes, or as a variational 2-RDM ansatz optimized by energy minimization on arbitrary meshes. We apply this approach to the fractional Chern insulator in the one-band projected model of twisted bilayer MoTe$_2$ at twist angle $3.89^\circ$ and hole filling $2/3$. Trained on exact-diagonalization (ED) 2-RDMs from meshes with $12$ or $18$ momentum points using six different NN architectures, the best NN is the residual multilayer perceptron, which predicts the $6\times6$ 2-RDM with $97.07\%-98.18\%$ accuracy relative to the ED 2-RDM but predicts an energy $77.353$ meV above ED ground-state energy. We then variationally optimize the NN on several meshes including $6\times6$, predicting a $6\times 6$ energy of just $0.104$ meV below ED while maintaining $98.94\%-98.96\%$ accuracy. Compared with the conventional boundary-point semidefinite programming, which gives an energy $5.560$ meV below ED with $96.40\%-98.94\%$ accuracy, the NN achieves a more accurate energy and similar accuracy while using only less than 1/20 as many parameters. Eventually, we add a symmetric mesh of $48$ momentum points to the variational optimization of the NN, and provide a prediction of the many-body ground-state energy and the many-body quantum metric on that mesh.

Backpropagation with gradient descent is a common optimization strategy employed by most neural network architectures in machine learning. However, finding optimal hyperparameters to guide training has proven challenging. While it is widely acknowledged that selecting appropriate parameters is crucial for avoiding overfitting and achieving unbiased outcomes, this choice remains largely based on empirical experiments and experience. This paper presents a new probabilistic framework for the learning rate, a key parameter in stochastic gradient descent. The framework develops classic Bayesian statistics into a double-Bayesian decision mechanism involving two antagonistic Bayesian processes. A theoretically optimal learning rate can be derived from these two processes and used for stochastic gradient descent. Experiments across various classification, segmentation, and detection tasks corroborate the practical significance of the theoretically derived learning rate. The paper also discusses the ramifications of the proposed double-Bayesian framework for network training and model performance.

Infinite-dimensional orthonormal basis expansions play a central role in representing and computing with function spaces due to their favorable linear algebraic properties. However, common bases such as Fourier or wavelets are fixed and do not adapt to the structure of a given problem or dataset. In this paper, we aim to represent these bases with neural networks and optimize them. Our key idea is that any target infinite-dimensional orthonormal basis can be viewed either as a point on the Lie manifold of the orthogonal group, or equivalently, as the endpoint of a continuous path on that manifold that connects a reference basis, e.g. Fourier, to that target. Paths on the Lie manifold satisfy ordinary differential equations (ODEs) governed by skew-adjoint integral operators. Using neural networks to define finite-rank generators of such ODEs allows us to parameterize and optimize orthonormal bases in function space. While relying on finite-rank generators to model infinite operators might seem restrictive, we prove a universality result: even with a rank-2 generator, the integrated solutions of the ODE are dense in the orthogonal group under the appropriate operator topology. In other words, for any target orthonormal basis, there exists a path originating from a reference basis and driven by finite-rank generators that gets arbitrarily close to that target basis. We demonstrate the flexibility of our framework by transforming the Fourier basis into the principal components of a functional dataset, eigenfunctions of linear operators, or dynamic modes of energy-preserving physical simulations.

We propose a scalable tensorization framework for neural network compression based on slice-wise feature distillation. Unlike conventional tensor decomposition methods that rely on costly global finetuning, our approach decomposes the network into slices consisting of either individual layers or blocks (e.g., convolutional layers or MLPs), or small groups of consecutive layers, and tensorizes each slice independently to reproduce the intermediate representations of the original pretrained model. This modular strategy improves accuracy recovery, reduces data requirements, and enables efficient parallel optimization. Experiments on ResNet-34 show significant gains over conventional global tensorization, achieving near-lossless compression at moderate compression rates with faster optimization. Results on GPT-2 XL further demonstrate the scalability of the method and its applicability to large-scale models, particularly in distributed settings.

End-to-end training with full-depth backpropagation remains the dominant paradigm for optimizing deep neural networks, but its efficiency deteriorates as models grow deeper. Since every block must be executed and differentiated under a single global objective, full-depth BP introduces substantial parameter redundancy, activation-memory cost, and training latency, especially when neighboring layers exhibit highly correlated learning patterns. Directly skipping or removing layers can reduce cost, but often weakens representation capacity or requires architecture-specific reuse designs. In this paper, we propose Replacement Learning (RepL), a training-time paradigm that reduces full-depth redundancy by replacing selected blocks rather than simply discarding them. For each removed block, RepL inserts a lightweight computing layer that synthesizes a surrogate operator from the parameters of its adjacent preceding and succeeding blocks through a learnable transformation, and applies the synthesized operator to the preceding activation. In this way, RepL preserves local contextual continuity while avoiding unnecessary full-layer computation. We instantiate RepL for CNNs and ViTs with tailored parameter-fusion blocks that handle convolutional channels, feature resolutions, and transformer submodules. Extensive experiments on CIFAR-10, SVHN, STL-10, ImageNet, COCO, and CityScapes show that RepL reduces trainable parameters, GPU memory usage, and training time while matching or surpassing standard end-to-end training across classification, detection, and segmentation. Additional results on WikiText-2, transfer learning, inference throughput, checkpointing, stochastic depth, and INT8 quantization further demonstrate its generality and compatibility.

From their inception in the 1950s, artificial neural networks (ANNs) started using the so-called point neuron model then prevalent in neuroscience, hoping that this analogy would allow for a better emulation of brain function. Over the years the neuroscience literature has shown that the point neuron model is too simplistic to properly represent many fundamental neural processes; however, the standard neuron model in ANNs still remains the same. Here we substitute it by a very recent model of cortical cells and demonstrate through theoretical analyses and experimental results how, simply by using a more realistic neural unit element without augmenting the number of parameters, the resulting ANNs offer a number of important advantages that include increases in expressivity, robustness and learning speed, and a reduction in memorization and the amount of training data needed.

Physics-informed neural networks (PINNs) offer a mesh-free framework for solving partial differential equations (PDEs), yet training often suffers from gradient pathologies, spectral bias, and poor convergence, especially for problems with strong nonlinearity, sharp gradients, or multiscale features. We propose the Curriculum-Guided Gaussian Mixture Physics-Informed Neural Network (CGMPINN), which integrates Gaussian mixture modeling with dynamic curriculum learning. Specifically, a GMM is periodically fitted to the PDE residual distribution to quantify spatially varying learning difficulty. A smooth curriculum schedule progressively shifts training focus from easy to harder regions, while precision-based variance modulation suppresses unreliable clusters during early optimization. This dual curriculum is governed by a shared curriculum parameter and can be combined with self-adaptive loss balancing. We further establish theoretical guarantees, including sublinear convergence of the gradient norm for the induced time-varying loss, uniform equivalence between the curriculum-weighted and standard PDE losses, and a generalization bound with an explicit weighting-induced bias characterization. Experiments on six benchmark PDEs spanning elliptic, parabolic, hyperbolic, advection-dominated, and nonlinear reaction-diffusion types show that CGMPINN consistently achieves the lowest relative $L_2$ and maximum absolute errors among all compared methods, reducing relative $L_2$ error by up to 97.8% over the standard PINN at comparable cost. Our code is publicly available at https://github.com/Mathematics-Yang/CGMPINN.

Accurate simulation of fluid flow in porous media is challenging due to complex pore-space geometries and the computational cost of solving the Navier-Stokes equations. This difficulty is particularly important when repeated simulations are required, as standard numerical solvers may converge slowly in intricate porous domains. We present a neural-network-based framework for predicting pore-scale velocity fields directly from sample geometry. The method uses a convolutional encoder-decoder architecture with skip connections to preserve spatial detail while extracting multi-scale features. Physical consistency is encouraged through a custom loss function combining velocity reconstruction with incompressibility, no-flow conditions inside solids, periodicity constraints, and agreement with the global tortuosity index. We analyze the influence of the corresponding loss weights and quantify the contribution of individual loss components to prediction accuracy. Several CNN backbones are evaluated to identify architectures providing accurate and robust predictions. The generalization ability of the trained model is tested on samples outside the training distribution, including changes in obstacle geometry, boundary conditions, porosity, and realistic porous structures. Finally, we demonstrate a practical use of the predicted velocity fields as initial conditions for Lattice-Boltzmann simulations. This warm-start strategy accelerates solver convergence, reducing the number of iterations in over 90% of tested cases.

Deploying adaptive intelligence at the edge remains challenging due to the high computational and energy cost of training neural models. Spiking Neural Networks (SNNs) offer a promising alternative, but enabling on-device learning requires hardware-algorithm co-design. This paper presents SPIKER-LL, an FPGA-based SNN accelerator that extends the open-source Spiker+ inference architecture with efficient support for the STSF local learning rule. Through targeted microarchitectural extensions, SPIKER-LL performs inference and online learning with minimal overhead. Across MNIST, F-MNIST, and DIGITS, it achieves up to 93% accuracy, sub-millisecond latency, and less than 0.1 mJ per inference, while remaining DSP-free and highly scalable for edge-FPGA deployments.

We show that the training problem of a deep linear neural network under the squared loss admits an exact convex reformulation in a lifted space over a generalized completely positive cone. The reformulation has the same optimal value as the original nonconvex problem and is linear in the lifted variables, with all nonconvexity encoded in the cone constraint. Its ambient lifted dimension depends only on the input and output dimensions, independent of the network depth and the number of data points, and the bottleneck width enters only through scalar constraints. The construction proceeds by reducing the multilayer parameterization to a bilinear factorization, lifting it to a rank-constrained semidefinite program, expressing the rank constraint via a complementarity condition, and applying a completely positive lifting. While the resulting formulation is computationally intractable in general, it gives an exact conic representation of the nonconvexity induced by linear factorization and connects linear neural network training with copositive programming.

In wide neural networks, the Neural Tangent Kernel (NTK) remains approximately constant during training, providing a powerful theoretical tool for studying training dynamics, generalization, and connections to kernel methods. However, this theory is largely restricted to regression losses. It was previously thought that training on a classification loss, or more generally losses involving nonlinear output transformations, breaks this property, leading to divergent logits and a breakdown of the linearization. In this paper, we extend NTK theory to classification by identifying conditions under which wide neural networks remain in the lazy training regime. We show that parameter-space regularization ensures a constant NTK during training for cross-entropy loss, while in the absence of regularization the regime is recovered when targets are non-degenerate, i.e. when all classes have strictly positive probability. Under these conditions, training is well-approximated by the linearized model, yielding an explicit characterization of the solution in terms of the NTK. We further analyze the distribution of trained predictors induced by random initialization and relate this notion of model uncertainty to Bayesian methods.

Von Economo neurons (VENs) are selectively lost in behavioural-variant frontotemporal dementia (bvFTD) and reduced in autism spectrum conditions (ASC), yet their computational role in social learning remains unexplained. We train a spiking neural network (the VENCircuit) embedding VEN-like projection neurons (K=40, 2% of total) in a recurrent pyramidal circuit across 50 matched random initialisations with and without VENs. The network is trained on a controlled binary classification task; we make no claim to model social cognition directly. VEN-intact networks converged in 49/50 cases (98%) versus 35/50 (70%) for VEN-ablated networks (Fisher's exact OR=21.0, 95% CI 2.7-167, p=8.7e-5). Failed ablated networks showed complete absence of learning, inconsistent with a speed-of-learning account. Phase-ablation experiments show VEN removal is most disruptive during mid-training (epochs 5-25), when a co-adaptive dependency forms in the pyramidal circuit. We derive a formal account showing VENs provide a direct gradient pathway immune to Jacobian instabilities affecting the recurrent circuit. Inference-time VEN ablation caused a significant performance drop (Wilcoxon p=0.022), ranging from no change (16/20 networks) to catastrophic collapse (0.989 to 0.620). VENs function as acquisition scaffolds whose developmental absence produces stochastic learning failure - a computational analogue of variable social skill acquisition in ASC - with falsifiable predictions for organoid and electrophysiology studies.

Neural networks trained with gradient-based methods exhibit a strong simplicity bias: they learn simpler statistical features of their data before moving to more complex features. Previous analyses of this phenomenon have largely focused on settings with (quasi-)isotropic inputs. In this work, we study the simplicity bias from a Fourier perspective, which allows us to include two key features of natural images in the analysis: approximate translation-invariance and power-law spectra. We first show experimentally that simple neural networks trained on image classification tasks first rely on amplitude information -- related to pair-wise correlations between pixels -- before exploiting phase information, which encodes edges and higher-order correlations. In view of this, we introduce a synthetic data model for translation-invariant inputs that allows precise control over amplitudes and phases while remaining tractable. We rigorously establish that for isotropic and high-dimensional inputs, classification based on phase information alone is a genuinely hard task: online stochastic gradient descent (SGD) cannot distinguish the structured inputs from noise within $n \ll N^3$ steps, but needs at least $n \gg N^3 \log^2{N}$ steps. In contrast, we show both experimentally and theoretically that power-law spectra can dramatically accelerate the speed of learning phase information, even if the spectra do not help with classification. Simulations with two-layer networks trained on textures and with deep convolutional networks on ImageNet and CIFAR100 confirm this non-trivial interaction between amplitudes and phases, providing mechanistic insights into how deep neural networks can learn natural image distributions efficiently.

We introduce a tensor-channel equivariant graph neural network for direct prediction of molecular polarizability tensors. Building on the efficient PaiNN architecture, we augment the hidden representation with explicit symmetric rank-2 tensor channels aligned with the decomposition of polarizability into isotropic and anisotropic components. In contrast to approaches that construct tensor outputs only at readout, our model propagates tensor structure throughout message passing using geometrically motivated tensor bases. This yields a target-aligned architecture for tensor-valued molecular prediction. On optimized QM7-X geometries, the proposed model achieves lower full-tensor and anisotropic error than both a PaiNN-style readout baseline and a dielectric MACE baseline under matched training conditions and at nearly identical parameter count. In this controlled setting, it also outperforms MACE while remaining substantially faster at inference. Ablation studies show that the gain does not arise from increased capacity alone, but from the combination of explicit tensor propagation and a traceless target parameterization matched to the anisotropic part of the polarizability tensor. Among the tensor bases considered, the strongest results are obtained from interactions between learned directional features, indicating that these are particularly effective for modeling molecular polarizability. Rotational equivariance tests further confirm that all compared models are numerically equivariant, so the observed improvements are attributable to better learning of the target tensor itself. Overall, our results show that for structured tensor-valued targets, propagating target-aligned tensor features can outperform both readout-only tensor construction and a more general higher-order equivariant model in the present training setting.

Multi-agent language systems are often built as hand-designed workflows, where agents are assigned semantic roles and communication protocols are specified in advance. We propose NeuroMAS, a method that first treats a multi-agent language system as a trainable and scalable neural-network-like architecture with LLM agents as nodes and intermediate textual signals as edges. In NeuroMAS, agent nodes are role-free but structure-aware: the topology only determines how information can flow in general, while reinforcement learning training determines how nodes communicate, specialize, and coordinate. This formulation shifts multi-agent design from workflow engineering toward architecture design, where depth, width, connectivity, and growth protocol become scalable sources of capability. Further, we provide a theoretical perspective showing why such modular textual computation is more parameter-efficient when tasks admit hierarchical decompositions. Experiments show that NeuroMAS improves significantly over both inference-time and trained multi-agent baselines. We further find that organizational scaling is path-dependent: larger systems can be challenging to train from scratch, but become feasible when grown progressively from smaller trained systems. These results suggest that learned neural multi-agent systems are a promising scaling axis for LLMs.

Neural network surrogate models have emerged as a promising approach to model solution fields for a wide variety of boundary value problems encountered in physical modeling. Stochastic problems represent an area of particularly high interest because of the potential to significantly reduce the repeated evaluation of expensive forward models via traditional numerical solvers when conducting parametric analysis. However, many studies found in the literature primarily focus on the ability of neural network surrogate models to represent deterministic samples or mean field solutions and largely overlook surrogate model performance at the tails of the distribution. The present study examines in detail the ability of neural network surrogate models to capture the full distribution of solution fields over the entire probability space, while emphasis is placed at the tails of the distribution. Serving as a canonical problem is the heat conduction equation with a highly stochastic source term, inducing extremely large variation in the thermal solution field. Comparisons are made between a classic feed-forward fully connected network and a Deep Operator Network architecture, using both data-driven and physics-informed loss functions. Results show that the worst-case prediction errors are an order of magnitude larger than the mean field error, highlighting the importance of the outlier samples. The large errors associated with extreme samples result from the networks having to extrapolate beyond the bounds of the training data. A method for identifying these samples is presented along with a discussion of potential approaches to account of their errors. Among the models considered, the fully connected neural network trained using a weak form residual loss performs best in handling these extrapolated inputs, achieving the highest prediction accuracy for the numerically produced datasets.

Continual learning enables neural networks to learn tasks sequentially without forgetting previously acquired knowledge. However, neural networks suffer from catastrophic forgetting, where learning new tasks degrades performance on earlier ones. We address this problem with Shapley Neuron Valuation (SNV), a principled framework that quantifies Neuron importance in continual learning, grounded in cooperative game theory. SNV selectively freezes important Neurons while keeping others plastic, enabling buffer-free continual learning without expanding architecture. Experiments on ImageNet-1k show that SNV consistently outperforms existing buffer-free methods. In particular, SNV improves accuracy by +2.88% in the class incremental learning and +6.46% in the task incremental learning scenarios compared to the second baseline.

Spiking neural networks (SNNs) hold promise for demonstrating superior learning and representation capabilities in deep models. Given the tremendous success of ResNet in deep learning, it would naturally follow to train deep SNNs with residual learning. However, existing residual structures for constructing deep SNNs still present challenges of spike redundancy or information loss, as well as redundant learning. In the present study, we first aim to address issues of relative spike redundancy in identity mapping and information loss in non-identity mapping. To this end, we propose an OR-ADD (OA) shortcut connection to merge output spikes/currents from two branches in the residual structure. Furthermore, to mitigate redundant learning in the backbone branch of the residual structure, we introduce the concept of XOR meta-residuals, i.e., selecting pre-learning residuals using the Exclusive-OR (XOR) operation for the backbone branch. Finally, by integrating the OA shortcut and XOR meta-residuals, we devise the XOR residual block and further construct XOResNet with varying depths based on this block. Extensive experiments on four datasets, Fashion-MNIST, CIFAR-10, CIFAR-100, and miniImageNet, show that the proposed XOResNet outperforms existing state-of-the-art deep SNNs optimized via gradient descent. These results validate the effectiveness of our OA shortcut and XOR meta-residual components in overcoming fundamental limitations of residual learning in SNNs, providing new architectural insights for building high-performance neuromorphic systems.

To fit diverse display and bandwidth constraints, high-frame-rate videos are temporally downscaled to low-frame-rate (LFR) and later upscaled, requiring joint optimization for effective frame-rate rescaling. However, existing methods typically link the two operations via training objectives, without fully exploiting their reciprocal nature, which may cause high-frequency information loss. Moreover, they overlook the impact of lossy codecs on LFR videos, limiting real-world applicability. In this work, we propose an end-to-end framework for compression-aware frame-rate rescaling, named TVRN. To regularize high-frequency information lost during frame-rate downscaling, TVRN adopts an invertible architecture that combines a Multi-Input Multi-Output Temporal Wavelet Transform with a high-frequency reconstruction module. To enable end-to-end training through non-differentiable lossy codecs, we design a surrogate network that approximates their gradients. Finally, to improve robustness under various compression levels, we extend TVRN to an asymmetric architecture by incorporating compression-aware features learned via a learning-to-rank strategy. Extensive experiments show that TVRN outperforms existing methods in reconstruction quality under industrial video compression settings. Source code is publicly available at https://github.com/fengxinmin/TVRN_public.

Ocean dynamics are inherently chaotic, yet existing machine learning ocean models produce only deterministic forecasts. We introduce Njord, a probabilistic data-driven model for ocean forecasting, applicable to both global and regional domains. Njord combines a deep latent variable framework with a graph neural network architecture, enabling sampling each forecast step in a single forward pass. We apply Njord globally at 0.25° resolution and regionally to the Baltic Sea at 2 km resolution. To scale to these large ocean grids we introduce K-means cluster meshes that adapt to irregular sea surface geometry. Experiments demonstrate strong performance on both domains compared to deterministic machine learning baselines, while also providing uncertainty estimates from the sampled ensemble forecasts. On the global OceanBench benchmark, Njord achieves the lowest errors on average across upper-ocean variables when evaluated against real-world observations, with the largest improvements in surface temperature prediction.

Adaptive Non-local Observables (ANOs) have shown that making quantum observables dynamic can substantially enlarge the function space of Variational Quantum Algorithms, partly shifting hardware demands from circuit synthesis to measurement design. However, this advantage is accompanied by a steep increase in the number of parameters, as well as the classical optimization cost for varying general Hermitian observables. We propose a special form of ANO that significantly reduces this burden by considering only diagonal observables paired with quantum circuits. Mathematically, this is equivalent to the full ANO of a large parameter space since diagonal matrices are canonical representatives of the ANO space modulo unitary similarity. As a result, Diagonal ANO retains the same capability of full ANO while reducing $k$-local observable complexity from $O(4^k)$ to $O(2^k)$ and lowering the corresponding measurement-side classical computation. In this sense, diagonal ANO preserves much of the benefit of full ANO while encompassing conventional VQCs as a special case.

Fully Connected Neural Networks (FCNNs) are often regarded as simple and intuitive architectures, yet they serve as the foundation for more complex models. Nonetheless, the lack of consensus on their interpretability continues to pose challenges, underscoring the enduring relevance of simpler, attribution-based approaches for understanding even the most advanced neural architectures. In this regard, we explore a novel idea for estimating feature attribution, by applying perturbation to the features' attached weights instead of their values. This method offers a fresh perspective aimed at mitigating common limitations in Occlusion techniques, such as Added Bias and Out-of-Distribution data. The application of this rule leads to the formation of a pair of novel attribution methods we call XWP and XWP_c. Founded on simple rules, our methods achieve competitive performance in identifying image signals for simple DNNs, competing with the most established attribution methods on standard baseline metrics. Our work thus contributes to the field of Explainability by introducing a robust framework that paves the way for addressing these long-standing vulnerabilities, and leads to more reliable and interpretable model explanations.

The rapid expansion of spiking neural networks (SNNs) has led to a proliferation of training algorithms that differ widely in biological inspiration, computational structure, and hardware suitability. Despite this progress, the field lacks a unified, fine-grained taxonomy that systematically organizes these approaches and clarifies their conceptual relationships. This survey provides a comprehensive taxonomy of SNN training algorithms, spanning surrogate-gradient backpropagation, local and three-factor learning rules, biologically inspired plasticity mechanisms, ANN-to-SNN conversion pipelines, and non-standard optimization strategies. We analyze each class in terms of its computational principles, learning signals, and locality properties. To support reproducible research, we release NeuroTrain, an open-source snnTorch-based framework that implements a representative set of these algorithms within a unified, modular, and extendable framework, enabling consistent benchmarking across datasets, architectures, and training regimes. By consolidating fragmented literature and providing a reusable benchmarking framework, this survey identifies common patterns, highlights open challenges, and outlines promising directions for future work on scalable, efficient SNN training.

The success of deep learning in high-dimensional settings is often attributed to the presence of low-dimensional structure in real-world data. While standard theoretical models typically assume that this structure lies in the target function, projecting unstructured inputs onto a low-dimensional subspace, data such as images, text or genomic sequences exhibit strong spatial correlations within the input space itself. In this paper, we propose a tractable model to study how these correlations affect the sample complexity of learning with gradient descent on shallow neural networks. Specifically, we consider targets that depend on a small number of latent Boolean variables, and input features grouped into clusters and correlated with the latent variables. Under an identifiability assumption, we show that for a layerwise gradient-descent variant, the sample complexity scales with the number of hidden variables and, when the signal-to-noise ratio is sufficiently high, is independent of the input dimension, up to logarithmic terms. We empirically test our theoretical findings on both synthetic and real data.

Forecasting within signal processing pipelines is crucial for mitigating delays, particularly in predicting the dynamic movements of objects such as NBA players. This task poses significant challenges due to the inherently interactive and unpredictable nature of sports, where abrupt changes in velocity and direction are prevalent. Traditional approaches, including (S)ARIMA(X), Kalman filters (KF), and Particle filters (PF), often struggle to model the non-linear dynamics present in such scenarios. Machine learning (ML) methods, such as long short-term memory (LSTM) networks, graph neural networks (GNNs), and Transformers, offer greater flexibility and accuracy but frequently fail to explicitly capture the interplay between temporal dependencies and contextual interactions, which are critical in chaotic sports environments. In this paper, we evaluate these models and assess their strengths and weaknesses. Experimental results reveal key performance trade-offs across input history length, generalizability, and the ability to incorporate contextual information. ML-based methods demonstrated substantial improvements over linear models across forecast horizons of up to 2s. Among the tested architectures, our hybrid LSTM augmented with contextual information achieved the lowest final displacement error (FDE) of 1.51m, outperforming temporal convolutional neural network (TCNN), graph attention network (GAT), and Transformers, while also requiring less data and training time compared to GAT and Transformers. Our findings indicate that no single architecture excels across all metrics, emphasizing the need for task-specific considerations in trajectory prediction for fast-paced, dynamic environments such as NBA gameplay.

Spiking Neural Networks (SNNs) have emerged with promising energy-efficient property, yet a substantial performance gap persists compared to Artificial Neural Networks (ANNs). This gap stems from at least two key limitations: first, conventional spiking neurons offer limited information representation capacity, underutilizing the rich dynamics of membrane potentials; second, fixed surrogate gradient (SG) functions across time steps leads to imprecise gradient propagation, impeding effective direct training. To address these two challenges, we propose a new direct training algorithm with three core innovations: first, a circulate-firing spiking neuron model that enhances information representation capacity by leveraging membrane potentials more effectively; second, a time-step-wise learnable surrogate gradient function, enabling accurate gradient estimation during backpropagation; third, a positive-negative balanced loss function to achieve equilibrium between positive and negative membrane potentials and further boost SNN performance. Extensive experiments demonstrate that our methods achieve competitive performance across multiple datasets. Our methods can generalize seamlessly to advanced architectures of Transformer, consistently outperforming existing methods. Our work highlights the effectiveness of further harnessing intrinsic membrane dynamics of SNNs for performance improvement, and thus open a new avenue for advancing high-performance spiking neural architectures.

Overparameterized neural networks often contain many removable neurons, yet what makes a neuron redundant remains poorly understood. Existing pruning criteria commonly rely on local quantities such as weight magnitude, activation strength, or gradient sensitivity, but these measures provide limited insight into the structural role of a neuron in the transformation performed by a layer. Here we show that neuronal redundancy can be characterized by weak participation in the spectral structural distortion induced by layer-wise representation transformations. For each hidden layer of a trained network, we record pre-activation and post-activation hidden states, model neurons as graph nodes, and construct input-side and output-side graphs that describe neuron-level relational structure before and after the layer transformation. We then define a spectral structural importance score that measures the contribution of each neuron to the dominant graph-spectral distortion between these two relational structures. Low-participation neurons are treated as structurally redundant and removed through an iterative pruning process in which scores are recomputed after each structural change. No parameter updates are performed during intermediate pruning rounds; after the target parameter reduction is reached, a single recovery fine-tuning stage is applied to the compact model. Direct ablation analysis and experiments across conventional neural networks, encoder-only Transformers, and decoder-only language models show that this graph-spectral criterion identifies removable neurons and Transformer units while preserving task performance after compression. These results suggest that neural redundancy is not merely a consequence of small weights or weak activations, but can be understood through weak participation in the spectral distortion of layer-wise relational structure.

The multi-path Traveling Salesman Problem with stochastic travel costs arises in hybrid vehicle routing applications designed for Smart City and City Logistics, where multiple paths exist between each pair of locations. Travel times along these paths are typically affected by real-time traffic conditions and therefore modeled as stochastic. The objective of the problem is to determine a Hamiltonian tour that minimizes the expected total travel cost under uncertainty. In this work, we adopt a two-stage stochastic programming formulation. In the first stage, a predefined route specifying the sequence of locations to be visited is determined, while taking into consideration a second-stage recourse problem that selects the optimal path from the feasible set of alternative paths for each pair of locations, once real-time traffic conditions are realized. To reduce the computational burden imposed by the large number of scenarios required to capture travel time uncertainty, the innovation of this work is the integration of neural network-based surrogate models to approximate the expected value of the second-stage recourse problem. Different architectures and training strategies for the neural networks are proposed and analyzed, with performance evaluated in terms of computation time, solution quality, and generalization capability. Preliminary findings demonstrate the enhanced scalability and practical applicability of the approach for complex vehicle routing problems under uncertainty.

Implicit solvent models are widely used to decrease the number of solvent degrees of freedom and enable the calculation of solvation energetics without water molecules. However, its accuracy often falls short compared to explicit models. Recent advancements in neural potentials have shown promise in drug discovery, but transferability remains a persistent challenge. Here, we introduce the Protein Hydration Neural Network (PHNN), an implicit solvent model that extends analytical continuum solvation by learning transferable corrections to model parameters instead of applying post hoc adjustments to final energies. The model is explicitly designed to maximize data efficiency by leveraging physical priors embedded in the data. We demonstrate that PHNN improves accuracy relative to traditional analytical methods and maintains predictive accuracy on out-of-domain protein systems.

How do artificial neural networks bind concepts to form complex semantic structures? Here, we propose a simple neural code, whereby the existence and the type of relations between entities are represented by the distance and the direction between their embeddings, respectively. We test this hypothesis in a variety of Large Language Models (LLMs), each input with natural-language descriptions of minimalist tasks from five different domains: arithmetic, visual scenes, family trees, metro maps and social interactions. Results show that the true semantic structures can be linearly recovered with a Polar Probe targeting a subspace of LLMs' layer activations. Second, this code emerges mostly in middle layers and improves with LLM performance. Third, these Polar Probes successfully generalize to new entities and relation types, but degrades with the size of the semantic structure. Finally, the quality of the polar representation correlates with the LLM's ability to answer questions about the semantic structure. Together, these findings suggest that LLMs learn to build complex semantic structures by binding representations with a simple geometrical principle.

Quantum machine learning (QML) aims to accelerate machine learning tasks by exploiting quantum computation. Previous work studied a QML algorithm for selecting sparse subnetworks from large shallow neural networks. Instead of directly solving an optimization problem over a large-scale network, this algorithm constructs a sparse subnetwork by sampling hidden nodes from an optimized probability distribution defined using the ridgelet transform. The quantum algorithm performs this sampling in time $O(D)$ in the data dimension $D$, whereas a naive classical implementation relies on handling exponentially many candidate nodes and hence takes $\exp[O(D)]$ time. In this work, we construct and analyze a quantum-inspired fully classical algorithm for the same sampling task. We show that our algorithm runs in time $O(\operatorname{poly}(D))$, thereby removing the exponential dependence on $D$ from the previous classical approach. Numerical simulations show that the proposed sampler achieves empirical risk comparable to exact sampling from the optimized distribution and substantially lower than sampling from the non-optimized uniform distribution, while also exhibiting exponentially improved runtime scaling compared with the conventional classical implementation. These successful dequantization results show that sparse subnetwork selection via optimized sampling can be achieved classically with polynomial data-dimension scaling on conventional computers without quantum hardware, providing an alternative to the existing quantum algorithm.

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 homomorphism densities, which measure how often a structural motif appears in a hypergraph. Combining classical homomorphism-count completeness with invariant approximation, we show that homomorphism densities generate all continuous hypergraph invariants and organize them into a strict hierarchy indexed by hypertree width. This yields a Width Wall: a fundamental architectural limit beyond which no hidden dimension, training procedure or fixed-depth HGNN can represent invariants requiring wider patterns. Our framework provides a unified characterization of 15 HGNN architectures, precisely identifies information lost by clique expansion, and motivates density-aware models that extend expressivity beyond bounded-width message passing. We experimentally validate this finding on an APPLICATION NODE CLASSIFICATION SUITE of real-world hypergraphs, where the Width Wall predicts when graph-reduction baselines fail and when density features help.

Biological neural circuits contain specialized substructures that support distinct computational functions, yet many bio-inspired neural networks borrow biological motifs without identifying their circuit-level origins. In this study, we investigate whether zebrafish tectal microcircuits can be attributed along two computational axes: energy-efficient information processing and robustness-preserving stabilization. We reconstruct a directed zebrafish-inspired retinotectal microcircuit graph and verify retinotectal signal propagation through dynamic simulation. A leaky integrate-and-fire spiking neural network is then used as a nonlinear perturbation testbed, where predefined subcircuits are selectively ablated and evaluated using the Energy Sensitivity Index and the Robustness Sensitivity Index.The results reveal a functional dissociation between two tectal subcircuits.The \textit{ns_TIN} subcircuit shows a low spike footprint but a measurable influence on prediction error, suggesting a role as a spike-efficient internal information gate.In contrast, the \textit{superficial_TIN} subcircuit produces the highest robustness sensitivity, suggesting a feedback-like role in maintaining system-level stability.We further transfer these attributed functions into ResNet18-based artificial neural networks and evaluate them on CIFAR-10 under inference-budget reduction and Gaussian noise corruption. The \textit{ns_TIN}-inspired module improves performance preservation under reduced computation, whereas the \textit{superficial_TIN}-inspired module improves robustness under input noise. These findings provide a subcircuit-level route for linking biological circuit organization with bio-inspired neural architecture design.

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 paradigm, focusing primarily on model complexity while overlooking the fundamental role of graph structure. Therefore, in this work, we systematically investigate this role by asking: does the graph structure actually influence generalization, and if so, by how much? To answer the first question and validate our intuition, we theoretically prove that incorporating more edges into the prediction process transforms the input representations to be overly accommodating to the output model, thereby inducing overfitting. To address the second question, we formulate a structural complexity measure based on the number of effective edges and derive a Rademacher complexity-based generalization bound. In doing so, we demonstrate that GNN generalization depends explicitly on structural complexity, alongside traditional parameter-dependent factors. Motivated by these theoretical findings, we propose a structural entropy regularization method. This approach controls structural complexity by regulating effective edges to balance underfitting and overfitting, ultimately improving the generalization performance of GNNs.

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 (MAP) estimation and Hamiltonian Monte Carlo (HMC) sampling to estimate posterior predictive distributions and uncertainty intervals. The method was evaluated on longitudinal data from the National Lung Screening Trial (30 patients). Results show that the model captures heterogeneous tumor growth patterns while maintaining reasonable prediction accuracy under limited observations. Compared with deterministic modeling approaches, the proposed approach additionally provides calibrated uncertainty estimates. The inferred posterior parameter correlations were consistent with expected biological growth behavior. The proposed framework achieved a cohort-level log-space RMSE of approximately 0.20 together with well-calibrated 95% credible interval coverage across 30 patients. These findings suggest that Bayesian physics-informed modeling may be useful for uncertainty-aware tumor growth assessment when only limited longitudinal follow-up scans are available.

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 living biology. Here, we propose an Embodied Neurocomputation framework as a systems-level approach to this multi-variable optimization encoding/decoding problem. We operationalize this approach through the first large-scale parameter optimization of encoding configurations for a BNN agent performing closed-loop navigation along an odor-style gradient in a simulated grid-world. Despite the relative simplicity of the task, the biological interactions gave rise to a massive multi-combinatorial search space for optimal parameters. By considering how the components of the system are interconnected and parameterized, we evaluated approximately 1,300 parameter combinations, over 4,000 hours of real-time agent-environment interactions, to identify 12 configurations that consistently demonstrated learning across multiple episodes. These configurations achieved significantly higher task performances than optimized silicon-based DQN agents under the same interaction budget. These findings represent an initial step toward robust and scalable goal-oriented learning using BNNs. Our framework establishes a foundation for applying task-driven neurocomputing and supports the development of field-wide benchmarks. In the long term, this work supports the development of hybrid bio-silicon architectures capable of efficient, adaptive and real-time computation, including the potential for robotic control applications.

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 neural networks that involve differentiation with respect to input variables, covering PINNs and VPINNs under a unified framework. We apply Taylor expansion to represent nonlinear differential operators as linear operators on a high-dimensional space, enabling the use of Koopman-based analysis and showing that high-rank networks can generalize well even in settings involving differential operators. We also show that the nonlinearity of the differential operator exponentially enlarges the bound, highlighting its significant impact on generalization.

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 state-of-the-art architectures, closely aligned to the cryptographic notion of undetectability, by identifying backdoor channels as learned latent directions, and show that the question of undetectability reduces to a hypothesis test between two unknown distributions over model parameters, which we conjecture to be intractable in practice. The consequence of this reframing is significant: if exploitable channels within a network's latent space are statistically indistinguishable from naturally learned directions, an attacker need not introduce foreign structure but can instead exploit the geometry the network already possesses. Demonstrating the approach on ResNet and Vision Transformer architectures trained on standard image classification datasets, the attack achieves both consistently high success rates with negligible clean accuracy degradation, and resists a comprehensive suite of post-training defences, none of which neutralise the backdoor without rendering the model unusable. Our results establish that cryptographic backdoors need not be artefacts requiring exotic architectures or artificial constructions, but identifiable as latent properties inherent to the geometry of learned representations.

Graph neural networks (GNNs) deployed as cloud services can be stolen through model-extraction attacks, which train a surrogate from query responses to reproduce the target's behavior, and a growing line of ownership defenses tries to prevent or trace such theft. This paper asks two questions: how hard is it to steal a GNN, and can we stop it? Prior work cannot answer either, because experiments use inconsistent datasets, threat models, and metrics. We introduce GraphIP-Bench, a unified benchmark that evaluates both sides under a single black-box protocol. GraphIP-Bench integrates twelve extraction attacks, twelve defenses spanning watermarking, output perturbation, and query-pattern detection, ten public graphs covering homophilic, heterophilic, and large-scale regimes, three GNN backbones, and three graph-learning tasks. It reports fidelity, task utility, ownership verification, and computational cost on shared splits, queries, and budgets. We further add a joint attack-and-defense track that runs every attack on every defended target and measures watermark verification on the resulting surrogate, exposing how much protection a defense retains after extraction. The empirical picture is clear: stealing a GNN is easy at medium query budgets and most defenses do not change this; several watermarks verify reliably on the protected model but lose most of their verification signal on the extracted surrogate, exposing a gap that single-model evaluations miss; and heterophilic graphs are systematically harder to steal, while a cross-architecture mismatch between target and surrogate reduces but does not prevent extraction. We release GraphIP-Bench with reproducible scripts and configurations, and integrate the attacks and defenses into the PyGIP library. Code: https://github.com/LabRAI/GraphIP-Bench. Library: https://labrai.github.io/PyGIP/index.html.

Hybrid machine learning combines physical knowledge with data-driven models to enhance interpretability and performance. In this context, Port-Hamiltonian Systems (PHS), which generalize Hamiltonian mechanics to describe open, non-autonomous dynamical systems, have been successfully integrated with neural networks under the name Port-Hamiltonian Neural Networks (PHNNs). While the ability of PHNNs to identify Hamiltonian ordinary differential equation (ODE) systems has already been demonstrated, their application to learning Hamiltonian partial differential equation (PDE) systems remains largely unexplored. This limitation restricts their use in musical acoustics, where instruments are typically modeled as distributed parameter systems governed by PDEs. In this work, we demonstrate how to learn the nonlinear string dynamics from data in a physically-consistent framework through a PHNN extension to PDEs. By constructing structured neural network architectures based on PHS, we can recover both the Hamiltonian governing the string and the dissipation affecting it. This approach outperforms baseline, non-physics-informed methods in terms of both accuracy and interpretability. Numerical experiments using synthetic data demonstrate the ability of the proposed PHNN model to identify and emulate the nonlinear dynamics of the system.

Training Neural Networks (NNs) without overfitting is difficult; detecting that overfitting is difficult as well. We present a novel Random Matrix Theory method that detects the onset of overfitting in deep learning models without access to train or test data. For each model layer, we randomize each weight matrix element-wise, $\mathbf{W} \to \mathbf{W}^{\mathrm{rand}}$, fit the randomized empirical spectral distribution with a Marchenko-Pastur distribution, and identify large outliers that violate self-averaging. We call these outliers Correlation Traps. During the onset of overfitting, which we call the "anti-grokking" phase in long-horizon grokking, Correlation Traps form and grow in number and scale as test accuracy decreases while train accuracy remains high. Traps may be benign or may harm generalization; we provide an empirical approach to distinguish between them by passing random data through the trained model and evaluating the JS divergence of output logits. Our findings show that anti-grokking is an additional grokking phase with high train accuracy and decreasing test accuracy, structurally distinct from pre-grokking through its Correlation Traps. More broadly, we find that some foundation-scale LLMs exhibit the same Correlation Traps, indicating potentially harmful overfitting.

Randomized neural networks (RdNNs) enable efficient, backpropagation-free training by freezing randomly initialized input-to-hidden weights, which permits a closed-form solution for the output layer. However, conventional random initialization is blind to inter-feature dependence, ignoring correlations, asymmetries, and tail dependence in the data, which degrades conditioning and predictive performance. To the best of our knowledge, this limitation remains unaddressed in the RdNN literature. To close this gap, we propose CAWI (Copula-Aligned Weight Initialization), a framework that draws input-to-hidden weights from a data-fitted copula that matches empirical dependence, ensuring the frozen projections respect inter-feature dependence without sacrificing the closed-form solution. CAWI (i) maps each feature to the unit interval using empirical CDFs, (ii) fits a multivariate copula that captures rank-based dependence among features, and (iii) samples each weight column w_j from the fitted copula and applies a fixed inverse marginal transform to set scale. The objective, solver, and "freeze-once" paradigm remain unchanged; only the sampling law for W becomes dependence-aware. For dependence modeling, we consider two copula families: elliptical (Gaussian, t) and Archimedean (Clayton, Frank, Gumbel). This enables CAWI to handle diverse dependence, including tail dependence. We evaluate CAWI across 83 diverse classification benchmarks (binary and multiclass) and two biomedical datasets, BreaKHis and the Schizophrenia dataset, using standard shallow and deep RdNN architectures. CAWI consistently delivers significant improvements in predictive performance over conventional random initialization. Code is available at: https://github.com/mtanveer1/CAWI

Uncertainty quantification has become an important factor in understanding the data representations produced by Graph Neural Networks (GNNs). Despite their predictive capabilities being ever useful across industrial workspaces, the inherent uncertainty induced by the nature of the data is a huge mitigating factor to GNN performance. While aleatoric uncertainty is the result of noisy and incomplete stochastic data such as missing edges or over-smoothing, epistemic uncertainty arises from lack of knowledge about a system or model (e.g., a graph's topology or node feature representation), which can be reduced by gathering more data and information. In this paper, we propose an original new framework in which node-level epistemic uncertainty is modelled in a belief function (finite random set) formalism. The resulting Random-Set Graph Neural Networks have a belief-function head predicting a random set over the list of classes, from which both a precise probability prediction and a measure of epistemic uncertainty can be obtained. Extensive experiments on 9 different graph learning datasets, including real-world autonomous driving benchmarks as such Nuscene and ROAD, demonstrate RS-GNN's superior uncertainty quantification capabilities

Full-vehicle crash simulations are computationally expensive, limiting their use in iterative design exploration. This work investigates learned hybrid surrogate models (MeshTransolver, MeshGeoTransolver, and MeshGeoFLARE) for predicting time-resolved structural deformation fields in an industrial lateral pole-impact benchmark. We evaluate whether neural surrogates can reproduce full-field crash kinematics with sufficient accuracy, spatial regularity, and structural plausibility for engineering interpretation. The proposed architectures combine local mesh message passing, geometry-aware global attention, and sparse contact-aware correction for autoregressive crash rollout. We compare mesh-based graph neural networks, attention-based geometric models, and hybrid architectures under a common training and hyperparameter configuration. The hybrid models capture both short-range structural interactions and long-range deformation patterns, while a sparse contact-aware variant assesses the effect of dynamic proximity interactions during rollout. On a 25-sample full-vehicle test set, the best hybrid model achieves a temporal mean root-mean-square error of 3.20 mm. While geometry-aware attention baselines are quantitatively competitive, qualitative side-view inspection shows they can introduce local spatial noise and deformation irregularities that complicate structural interpretation. In contrast, hybrid mesh-attention models provide the best balance between scalar accuracy, survival-space consistency, and physically interpretable displacement fields. These results suggest that crash surrogate assessment should combine global error metrics with downstream safety-relevant quantities and qualitative field inspection. The proposed methodology enables fast full-field predictions while preserving essential structural information for industrial crash-engineering analysis.

Activation functions are what make deep networks expressive: without them, the model collapses to a linear map. Yet we still evaluate training mostly from the outside, through loss, accuracy, return, or final calibration, while the internal structural evolution of the network remains largely unobserved. In this paper, we argue that the Overfitting--Underfitting Indicator (OUI) should be understood as a first practical observable of that internal structure. Across our recent results, OUI consistently appears as an early, label-free, activation-based signal that reveals whether a network is entering a poor or promising training regime before convergence. In supervised learning, it anticipates weight decay regimes; in reinforcement learning, it discriminates learning-rate regimes early in PPO actor--critic; and in online control, it can drive layer-wise weight decay adaptation. Read together with recent evidence that activation patterns tend to stabilize earlier than parameters, these results suggest a broader research direction: an activation-centric theory of training dynamics. OUI is becoming an empirical foothold toward this theory.

Activation functions play a central role in neural networks by shaping internal representations. Recently, learning binary activation representations has attracted significant attention due to their advantages in computational and memory efficiency, as well as interpretability. However, training neural networks with Heaviside activations remains challenging, as their non-differentiability obstructs standard gradient-based optimization. In this paper, we propose Heavy Tailed Activation Function (HTAF), a smooth approximation to the Heaviside function that enables stable training with gradient-based optimization. We construct HTAF as a sigmoid hyperbolic tangent composite function and theoretically show that it maintains a large gradient mass around zero inputs while exhibiting slower gradient decay in the tail regions. We show that Spiking Neural Networks, Binary Neural Networks and Deep Heaviside neural Networks can be trained stably using HTAF with gradient-based optimization. Finally, we introduce Implicit Concept Bottleneck Models (ICBMs), an interpretable image model that leverages HTAF to induce discrete feature representations. Extensive experiments across various architectures and image datasets demonstrate that ICBM enables stable discretization while achieving prediction performance comparable to or better than standard models.

Proper weight initialization prior to training has historically been one of the key factors that helped kick off the deep learning revolution. Initialization is even more crucial in "reservoir computing", where the weights of a readout layer are learned linearly while the reservoir weights are fixed and largely determine the richness, stability and memory of the resulting dynamics. In the infinite-width limit it has been shown that meaningful initializations are those sitting at an effective critical point of the randomly initialized model. The phase transition is controlled by the weight variance $g^2$ and separates an ordered phase from a chaotic one where information progressively degrades. Here we derive a simple criterion to estimate the critical $g_c$ for a broad class of recurrent architectures and we show that it closely tracks the gain at which a gated-RNN reservoir achieves peak performance on a chaotic forecasting task. Finally, we argue that our criterion can serve as a design principle for future initialization schemes.

Reachability analysis of neural networks, which seeks to compute or bound the set of outputs attainable over a given input domain, is central to certifying safety and robustness in learning-enabled physical systems. Since exact reachable set computation is generally intractable, existing methods typically rely on tractable overapproximations. Examining the state of the art for smooth, twice-differentiable networks, we observe that existing approaches exploit at most second-order information and do not systematically leverage higher-order information. In this work, we introduce \textsc{HiTaB}, a novel verification framework that exploits second-order smoothness through both the Hessian, $\nabla^2 f$, and its Lipschitz constant, $L_{\nabla^2 f}$. We further develop a unified hierarchy of zeroth-, first-, and second-order bounds, together with precise conditions under which higher-order approximations yield provable improvements. Our main technical contribution is a compositional procedure for efficiently bounding $L_{\nabla^2 f}$ in deep neural networks via layerwise propagation of curvature bounds. We extend the framework to both $\ell_2$- and $\ell_\infty$-constrained input sets and show how it can be integrated into branch-and-bound verification pipelines. To our knowledge, this is the first practical reachability analysis framework for smooth neural networks that systematically exploits Lipschitz continuity of curvature, leading to tighter and more informative safety certificates.

Analog neural networks are gaining attention due to their efficiency in terms of power consumption and processing speed. However, since analog neural networks are implemented as physical circuits, they are highly sensitive to manufacturing process variations, which can cause large deviations from the nominal model. We present a polynomial-based model that resembles the performance of the neuron circuit under process variations. Then, we formally verify the behavior of the circuit-level model using reachability analysis with polynomial zonotopes, thus, avoiding conventional, time-consuming Monte Carlo simulations. We evaluate our proposed verification approach on three different datasets, verifying both fully-connected and convolutional analog neural networks. Our experimental results confirm the effectiveness of our verification approach by reducing the verification time from days to seconds while enclosing 99% of the variation samples.

Neural networks have proved an effective means of learning control policies for autonomous systems, but these learned policies are difficult to understand due to the black-box nature of neural networks. This lack of interpretability makes safety assurance for such autonomous systems challenging. The fields of eXplainable Artificial Intelligence (XAI) and eXplainable Reinforcement Learning (XRL) aim to interpret the decision making processes of neural networks and autonomous agents, respectively. In particular, work on causal explanations aims to provide "why" and "why not" explanations for why a model made a given decision. However, most of the work on explainability to date utilises a distilled version of the original model. While this distilled policy is interpretable, it necessarily degrades in performance significantly when compared to the original model, and is not guaranteed to be an accurate reflection of the decision making processes in the original model and as such cannot be used to guarantee its safety. Recent work on understanding the geometry of ReLU neural networks shows that a ReLU network corresponds to a piecewise linear function divided into regions defined by an n-dimensional convex polytope. Through this lens, a neural network can be understood as dividing the input space into distinct regions which apply a single linear function for each output neuron. We show that this geometric representation can be used to generate causal explanations for the network's behaviour similar to previous work, but which extracts rules directly from the geometry of Neural Networks with the ReLU activation function, and is therefore an accurate reflection of the network's behaviour.

The counting power of Message Passing Neural Networks (MPNN) has been the subject of many recent papers, showing that they can express logic that involves counting up to a threshold or more generally satisfy a linear arithmetic constraint. In this paper, we study the counting capabilities of MPNN beyond linear arithmetic, primarily utilising local and global mean aggregations. In particular, our goal is to tease out conditions required to express extensions of graded modal logic with polynomial counting constraints. We show that global polynomial counting constraints in node-labelled graphs can be checked using mean MPNN under mild assumptions. Checking local constraints is also possible, if we consider formulas with no nested modalities and additionally either (i) permit sum/max aggregations, or (ii) only restrict to regular graphs. We also show how formulas with nested modalities can be captured by mean MPNN over graphs with tree-like structures and similar assumptions.

Physics-informed neural networks (PINNs) train a single neural approximation by minimizing multiple physics- and data-derived losses, but the gradients of these losses often interfere and can stall optimization. Existing remedies typically treat this pathology either through scalar loss balancing or full-parameter-space gradient surgery, leaving it unclear which intervention is most appropriate. We show that PINN gradient conflict is not a uniform failure mode with one universal remedy. Instead, we identify distinct PINN gradient-conflict regimes, each associated with a different intervention class. Persistent directional conflict may require separate loss-indexed parameter subspaces, magnitude imbalance often favors scalar reweighting, and low or transient conflict may require no extra mitigation. To select between scalar reweighting and a lightweight architectural intervention, we propose a diagnostic-first framework. It profiles a 1000-step unmodified PINN run and, when intervention is warranted, uses one low-rank adapter per loss to create explicit loss-indexed parameter subspaces attached to a shared PINN trunk, providing each loss with a direct gradient pathway. Across more than 60 PDE configurations, including forward, inverse, multi-physics, parameter-varying, and high-dimensional problems up to 50D, persistent directional conflict dominates standard forward $K=3$ benchmarks and a natural $K=4$ thermoelastic system, where adapters combined with reweighting yield significant improvements. In contrast, $K=3$ inverse problems and natural $K=5$ and $K=6$ multi-physics systems are largely magnitude-dominated and often favor reweighting alone, while full-parameter-space gradient surgery can fail on heterogeneous parameter spaces.

Brain-Computer Interfaces (BCIs) based on P300 event-related potentials offer promising applications in health, education, and assistive technologies. However, challenges related to inter- and intra-subject variability and the explainability of Deep Learning (DL) models limit their practical deployment. In this work, we present the Post-Recurrent Module (PRM), an additional layer designed to improve both performance and transparency, incorporated into a Recurrent Neural Network (RNN) architecture for classifying P300 signals from EEG data. Our approach enables a dual analysis of spatio-temporal signals through both global and local explainability techniques, allowing us not only to identify the most relevant brain regions and critical time intervals involved in classification, but also to interpret model decisions in terms of spatio-temporal EEG patterns consistent with well-stablished neurophysiological descriptions of the P300. Experimental results show a 9% improvement in performance over state of the art, while also revealing the importance of inter- and intra-subject variability, in alignment with established neuroscience literature. By making model decisions transparent and efficient, we present a framework for explainable EEG-based models. This framework is not limited to more efficient P300 detection, but can be generalized to a wide range of EEG-based tasks. Its ability to identify key spatial and temporal features makes it suitable for applications such as motor imagery, steady-state visual evoked potentials, and even cognitive workload assessment.

Physics-informed neural networks (PINNs) are a promising approach for solving partial differential equations (PDEs). Their training, however, is often difficult because multiple loss terms induced by PDE residuals and boundary or initial conditions must be optimized simultaneously. To address this difficulty, existing approaches often construct update directions by explicitly enforcing particular desirable properties, such as scale robustness and simultaneous descent. While effective in many cases, such property-by-property designs can make it unclear which conditions are essential, what geometric principle determines the selected update direction, and how different methods are structurally related. In this work, we formulate update-direction selection for PINN training as a Chebyshev-center problem in the dual cone. The proposed formulation selects a normalized direction that maximizes the minimum distance to the cone facets. The resulting formulation admits an efficient dual problem in a much lower-dimensional space and yields a convergence guarantee in the nonconvex setting. It also recovers the key desirable properties targeted by existing approaches without imposing them separately; rather, they follow from the single geometric criterion underlying the formulation. This makes the selected direction interpretable through a single geometric rule and provides a unified basis for systematically comparing related direction-selection methods. Experiments on several PINN benchmarks further demonstrate strong empirical performance of the proposed method.

Spatio-temporal graph neural networks (STGNNs) are widely used for short-term forecasting in dynamic physical systems such as traffic and weather. However, the prevailing evaluation practice uses real world benchmark data sets in a single domain with a single fixed holdout splits, making it difficult to compare architectures across different dynamical regimes. We introduce ChaosNetBench (CNB), a synthetic benchmark dataset and evaluation framework for studying STGNN performance under controlled multidimensional chaotic dynamics. CNB is built on a lattice of coupled standard maps with independently tunable local chaos ($K$), coupling strength ($\varepsilon$), and system size ($N$), providing known topology and known dynamics across 96 system instances and 9{,}600 trajectories. We introduce chaos indicators, evaluation metrics and a protocol to analyze and compare the capacity of STGNN architectures to deal with different levels of local and global chaos. We illustrate the usage of the framework by analyzing 13 architectures (5 STGNNs and 8 non-graph baselines). The results reveal a regime dependent transition in which non-graph baselines (TCN, N-BEATS, iTransformer) remain competitive when there is low local chaos, while STGNNs (e.g., Graph WaveNet, D2STGNN, STAEformer) are generally more resilient to higher levels of local and global chaos. CNB provides a practical, reusable testbed for systematically comparing and analyzing the capacity of STGNN architectures to handle different levels of local and global chaos.

The training of Binary Neural Networks (BNNs) is fundamentally based on gradient approximation for non-differentiable binarization operations (e.g., sign function). However, prevailing methods including the Straight-Through Estimator (STE) and its improved variants, rely on hand-crafted designs that suffer from gradient mismatch problem and information loss induced by fixed-range gradient clipping. To address this, we propose SURrogate GradiEnt Adaptation (SURGE), a novel learnable gradient compensation framework with theoretical grounding. SURGE mitigates gradient mismatch through auxiliary backpropagation. Specifically, we design a Dual-Path Gradient Compensator (DPGC) that constructs a parallel full-precision auxiliary branch for each binarized layer, decoupling gradient flow via output decomposition during backpropagation. DPGC enables bias-reduced gradient estimation by leveraging the full-precision branch to estimate components beyond STE's first-order approximation. To further enhance training stability, we introduce an Adaptive Gradient Scaler (AGS) based on an optimal scale factor to dynamically balance inter-branch gradient contributions via norm-based scaling. Experiments on image classification, object detection, and language understanding tasks demonstrate that SURGE performs best over state-of-the-art methods.

Neural Networks (NNs) have been widely adopted due to their outstanding efficacy and adaptability across computer vision and deep learning applications. The optimization of NNs is necessary to enable their deployment on energy constrained embedded devices, where the limited available energy poses a significant challenge for efficient inference. This paper presents a runtime reconfigurable multiplier architecture integrated into the RISC-V core, targeting energy efficient neural network inference and edge AI applications. The proposed multiplier supports adaptability for exact and approximate computation with multiple configurable accuracy levels via a dedicated mulscr, enabling fine-grained energy accuracy control within a standard processor pipeline. The proposed design achieves 44%-52% and 62%-68% power reduction in exact and approximate modes respectively, while maintaining the computational performance of 1.89 DMIPS/MHz. Evaluations on error-tolerant workloads including 2d convolution and matrix multiplication demonstrate up to 63% reduction in energy consumption, with the proposed design achieving 1.21 pJ/instruction for matrix multiplication, confirming its effectiveness for energy-constrained edge AI deployments.

Stable Diffusion (SD) has evolved DDPM (Denoising Diffusion Probabilistic Model) based image generation significantly by denoising in latent space instead of feature space. This popularized DDPM-based image generation as the cost and compute barrier was significantly lowered. However, these models could only generate fixed-resolution images according to their training configuration. When we attempt to generate higher resolutions, the resulting images show object duplication artifacts consistently. To solve this problem without finetuning SD models, recent works have tried dilating the convolution kernels of the models and have achieved a great level of success. But dilated kernels are harder to fine-tune due to being zero-gapped. Apart from this, other methods, such as patched diffusion, could not solve the object-duplication problem efficiently. Hence, to overcome the limitations of dilated convolutions, we propose kernel interpolation of SD models for higher-resolution image generation. In this work, we show mathematically that interpolation can correctly scale convolution kernels if multiplied by a constant coefficient and achieve competitive empirical results in generating beyond-training-resolution images with Stable Diffusion using zero training. Furthermore, we demonstrate that our method enables interpolation of deep neural networks to adapt to higher-dimensional training data, with a worst-case performance drop of $2.6\%$ in accuracy and F1-Score relative to the baseline. This shows the applicability of our method to be general, where we interpolate fully-connected layers, going beyond convolution layers. We also discuss how we can reduce the memory footprints of training neural networks, using our method up to at least $4\times$.