Neural Network

The loss of plasticity - the ability of a network to learn new information after having already learned older information - is a fundamental challenge in creating artificial neural networks capable of continual learning. Although this phenomenon has been known for decades, it has mostly been studied in older, relatively small architectures and rarely in natural-language domains. To determine whether loss of plasticity remains a problem in the modern transformer-based LLM paradigm, we study plasticity loss in GPT-style Transformer models trained on a multilingual continual learning problem. Consistent with prior work, we find evidence of plasticity loss across models ranging from 5M to 314M non-embedding parameters, as measured by deterioration on a held-out Vietnamese probing task. We further find that the onset of plasticity loss follows a predictable scaling law, growing sublinearly with model size. These results suggest that larger models may delay the measurable effects of plasticity loss, but that increasing parameter count alone is likely to be insufficient to completely prevent it. We also find evidence of plasticity loss under stationary multilingual training, challenging the view that the phenomenon is exclusive to continual learning with abrupt task changes. Overall, our results suggest that even large Transformer language models trained on natural-language will eventually lose the ability to efficiently adapt to new data after sufficiently long training, in both continual and stationary settings.

Phase-field models play a central role in the continuum description of phase separation, in which the bulk free-energy density and the interfacial thickness parameter determine pattern formation and microstructural evolution. In practice, these constitutive quantities are rarely known a priori and must be inferred from limited dynamical observations. In this work, an extended pseudo-spectral physics-informed neural network (ESPINN) framework is developed for the inverse identification of phase-field models from transient snapshot data. It enables the simultaneous recovery of both the bulk chemical potential and unknown gradient coefficients. Numerical experiments on the one-dimensional Cahn-Hilliard equation demonstrate accurate and statistically stable reconstruction in the noiseless regime, with substantial constitutive information recoverable from even a single snapshot pair. In the presence of noise, reconstruction accuracy degrades gracefully, and increasing the number of snapshots improves robustness by reducing variance across runs. These results establish ESPINN as a data-efficient and physically consistent approach for learning free-energy structure in continuum models of phase separation.

Noise in neural computation is typically regarded as a disturbance, but its spatial distribution may also actively regulate which parts of a network participate in computation. This paper investigates the spatial partial functionalization of Noise-modulated Neural Networks using noise fields. We first present an activation function suitable for this goal, the crossing activation function, using the sample-level, statistical-level, and analytical-level implementations, and examine parameter reuse across these implementations. We then introduce a virtual noise field, an auxiliary continuous space for generating spatially structured network noise fields that activate partially overlapping subnetworks. Using one-dimensional function approximation tasks, we evaluate how multiple functions can be stored in a single network when each function is assigned to a different noise-field location. The results show that memory capacity improves when the spatial arrangement of noise fields reflects the proximity relationships among the functions to be learned, whereas mismatches in noise field structure can reduce effective capacity. These findings suggest that structured noise can serve not only as a perturbation but also as a topology-defining factor for functional subnetwork selection.

Although deep learning-based methods can achieve high accuracy in automatic modulation recognition (AMR) tasks, their high computational cost makes it difficult to strike a balance between accuracy and power consumption, thereby limiting their application on resource-constrained platforms. Neuromorphic architectures that perform spike-driven inference with modest energy budgets have recently been explored for vision and timeseries tasks. Motivated by these works, we propose EMRFormer, a novel end-to-end spiking nerural network (SNN) architecture that applies spike-driven transformer to the constraints of neuromorphic hardware for AMR. The model incorporates an adaptive spike encoder and Integer Leaky Integrate-and-Fire neurons to mitigate the degradation of effective information and enhance SNN representational capacity. By integrating spike-separable Convolution Neural Networks (SSCNN) into Spike-Driven Transformers (SpikeFormer), EMRFormer effectively extracts multi-scale temporal features from the raw IQ waveforms. We validate our approach across various mainstream datasets, the experimental results show that EMRFormer achieves state-of-the-art interms of accuracy, outperforming all the baselines. Furthermore, the model maintains strong performance in low signal-to-noise(SNR) environments and reduces theoretical energy consumption by over 90%. Finally, we evaluate our model on a KA200 neuromorphic chip. The results show that our model achieves up to 5 times reduction in power compared to running on a 3090 GPU or an Orin NX. This work demonstrates a promising pathway for AMR on resource-constrained devices.

Continual learning remains a major challenge for modern deep networks, partly because commonly used optimizers lack inherent mechanisms for continual adaptation. One such natural mechanism is fast and slow adaptation to balance stability and plasticity. This mechanism has deep roots in neuroscience and biology, but there is no consensus on how to best incorporate it in commonly used optimizers. Here, we show that this can be easily done via the VCL framework, where past posteriors are used as priors in the future. Our key idea is to incorporate slow adaptation via merging of past posteriors to slow down the drift in the knowledge as learning progresses. The merged posterior is then used as the prior in the VCL update to implement the fast-weight updates. These steps can be seamlessly implemented in the IVON optimizer, whose form and costs are nearly identical to that of Adam. We call this new optimizer the Continual IVON (CoVON) optimizer and show that it not only consistently improves over existing VCL optimizers, but also performs better than other weight-regularization strategies across domain-incremental learning, continual pre-training, and fine-tuning of large language models.

Understanding how the architecture of neural networks shapes the computations they carry is a central challenge in neuroscience and machine learning. While specific circuit architectures have been linked to particular network computations and theoretical bounds on expressivity of broad classes of networks have been found, we are still missing general principles connecting the structure of finite networks to their computational capabilities. Here, we characterize the computational abilities of recurrent neural networks as a function of their connectivity by training a large collection of different networks to compute a large set of Boolean functions. For small networks, we constructed the complete ``catalogs'' of network-function performance, which revealed that computational capacity varies widely across architectures and that most networks show poor performance, and most functions are hard to compute. However, we show that having local 2- and 3-cycles in a network strongly enhances its computational ability, and networks with such cycles are often the minimal architectures that can solve particular functions. We further show that a small set of structural statistics accurately predict networks' performance. Extending our analysis to large networks showed that typical networks fail even to approximate a randomly selected function. Surprisingly, adding a small number of sparsely connected biologically-inspired interneurons to the network dramatically increases computational capacity. As in small networks, adding short cycles improved networks' capacity, outperforming acyclic or reachability-matched controls. Thus, our results identify local cycles as design principles linking neural connectivity to computational power, and offer a general framework to explore structure-function relations in computing networks.

Terrestrial water storage (TWS) integrates snow, soil moisture, surface water, and groundwater and is a key indicator of how climate variability and human activity reshape the global water cycle. The GRACE and GRACE-FO satellite missions provide the only direct, globally consistent observations of TWS change, but their record only begins in 2002 which is too short for many climate-scale analyses. We present a deep learning application that reconstructs monthly GRACE-like TWS anomalies (TWSA) back to 1940 by learning the relationship between daily ERA5 meteorological forcing (precipitation, evapotranspiration, runoff) and monthly GRACE observations. In contrast to prior reconstruction approaches based on grid-cell-wise regression, CNNs, or LSTMs, we adapt a multi-variate time series graph neural network (MTGNN) architecture, which was originally developed for mobility and traffic forecasting on urban sensor networks to this satellite-geodesy task. Spatial dependencies are encoded in a static, interpretable hybrid adjacency matrix that combines geodesic proximity with lagged correlations of climatic time series, capturing both local hydrological coupling and large-scale teleconnections. The reconstruction achieves a grid-cell Pearson correlation of 0.69, a basin-mean correlation of 0.94, and a near-zero bias, and it reproduces the spatial fingerprints of the 2015/16 El Niño and 2020/21 La Niña events. A systematic comparison with established reconstruction approaches (GTWS-MLrec, RM-REC, GRAiCE) shows that the graph-based model is statistically competitive at basin scale, reaching a correlation within 0.025 of the best baseline while using only roughly half to a tenth of the predictors the other models require and revealing characteristic weaknesses in arid regions in all models. The complete implementation is publicly available at github.com/hcu-cml/MTGNN-TWS-Reconstruction-GRACE

Neural networks are a commonly used prediction tool in computer science and statistics. However, the barrier to entry of this interesting field remains high, particularly for classical statisticians trained in a frequentist perspective. In this letter, we demystify neural networks by describing networks that approximate a linear regression and describe common customizations that provide a foundation for further study.

Previous work has found a gap between the scale of neural networks that reliably learn Conway's Game of Life, and minimal networks capable of representing the classic cellular automaton with hard-coded parameter values. Viewing neural network learning as a search process suggests a dependence on networks large enough to contain sub-networks with lucky initializations (sometimes known as 'winning tickets') that actually learn the task. In this work, we reorient our perspective from discovering Life rules as a search problem back to a learning problem, and reason that with fitting inductive biases, the problem should be much more amenable to minimal networks. We find that network variants with several alternative activation functions meaningfully outperform the default choice of Rectified Linear Units, and in particular, that a 2nd degree polynomial activation function consistently learns Life dynamics with or without the benefit of learning neural weights. Our results provide an informative demonstration of the benefits of matching learning to the task at hand and challenge the easy default choice of scale for all problems. In particular, we advocate for the use of cellular automata as simple test domains for developing strategies that can benefit machine learning for science, physics-based deep learning, and interpretable machine learning.

This paper presents SuperCond-GNN, a graph neural network-based surrogate model for predicting the voltage distribution in high-temperature superconducting (HTS) magnets. HTS magnets are modeled as lumped-element equivalent circuits and mapped onto graph representations, enabling message passing GNNs to learn the electrical response as a function of circuit topology, material properties, and operating current. As a proof of concept, tape stacks of up to 10 tapes are considered across a range of circuit topologies and operating conditions. The surrogate is trained on data generated from circuit simulations and achieves a mean MAPE of 4.3 % within the prescribed design space. The predicted nodal voltages enable fast and scalable inference of current redistribution and local operating conditions across a wide range of circuit configurations. The effect of incorporating physics-informed regularization via Kirchhoff's current law is also evaluated, and generalizability to unseen topologies is assessed through zero-shot inference and few-shot fine-tuning. While demonstrated on tape stack circuits, the graph-based framework is topology-agnostic and naturally extensible to more complex HTS cable and magnet configurations, offering a scalable alternative to conventional circuit solvers for downstream applications such as design space exploration, current sharing analysis, and real-time magnet monitoring.

Over the past decade, deep neural networks (DNNs) have achieved remarkable success on complex machine-learning tasks, yet the theoretical foundations of their performance remain incomplete. From a statistical viewpoint, a natural question is: can DNNs attain feature-learning and prediction consistency comparable to that of classical models? While a full characterization is open, we provide positive results for a broad subclass. We establish feature-learning consistency guarantees for sublinearly structured DNNs-architectures whose input/output dimensions and number of hidden neurons grow sublinearly with the sample size-when learning hierarchically compositional target functions. Importantly, this consistency still holds even in the conventional "over-parameterized" regime where the total number of parameters exceeds the number of training samples. Empirically, sublinearly structured DNNs match or surpass wide DNNs in prediction. A structural audit further indicates that widely used convolutional neural networks (CNNs), including AlexNet, VGGNet, ResNet, GoogLeNet, are sublinearly structured on their image classification benchmarks. We further prove that the sublinearly structured DNNs achieve universal approximation for hierarchically compositional functions in the large-sample limit. Moreover, images exhibit an inherent hierarchical, compositional structure. Taken together, these results explain, through a statistical lens, why many large-scale deep learning models succeed after adequate training on massive image datasets.

Quantum machine learning methods are increasingly explored for modeling complex environmental systems, including groundwater heat plume dynamics. In this work, we explore a Quantum Convolutional Neural Network (QCNN) as a surrogate model for predicting temperature variations in groundwater induced by geothermal heat pumps in the city of Munich. To comply with the scalability constraints of current quantum hardware, the original high-dimensional simulation output is reduced to a compact set of representative parameters that serve as training targets for the surrogate. The proposed QCNN architecture consists of a quantum convolutional layer, a quantum pooling layer, and a fully connected quantum readout stage. Convolution and pooling operations are realized via parameterized quantum circuits based on rotational gates and measurement-driven decoding, while a Hamiltonian-inspired feature-encoding scheme is used to prepare informative input states on the quantum device. We evaluate the QCNN across multiple execution backends, including an ideal statevector simulator, a noisy simulator, IBM's 127-qubit Kyiv quantum processor, and the same hardware augmented with advanced error-mitigation techniques. Realistic noise models are employed to approximate device behavior and to assess the impact of mitigation strategies. Model performance is benchmarked using mean squared error (MSE) on both training and testing sets. The results show that, although classical neural networks still achieve the highest predictive accuracy, the QCNN attains competitive and consistent performance on simulators and exhibits noticeable improvement under error-mitigated hardware conditions. These findings indicate that quantum-enhanced surrogate modeling is a promising direction for future groundwater temperature prediction as quantum hardware and error-mitigation techniques continue to mature.

Training dynamics is central to understanding neural networks, yet its theoretical analysis remains difficult even for simple architectures and becomes substantially more challenging for general modern architectures. In this paper, we propose a convergence framework for analyzing gradient descent (GD) dynamics under a broad family of neural network architectures and datasets beyond the neural tangent kernel (NTK) regime. The framework is formulated at the level of network blocks and covers architectures including pre-normalized multi-layer transformers. More precisely, under mild assumptions, we prove that for almost all initializations, GD with regular learning rates converges to the neighbourhood of a stationary point. This is mainly proved by establishing an iterate-dependent PL-type inequality through analyticity and measure-zero arguments, and by proving Lipschitz smoothness along the GD trajectory through polynomial generalized smoothness and a local relaxed dissipative condition. We further interpret the theorem under Xavier initialization and practical architectural scaling, showing that the learning rate scale depends on the depth and effective bottleneck dimensions rather than the largest width. Finally, we derive structural nondegeneracy implications for residual connections and function composition, and provide a generic characterization of global minimizers within our framework.

Physics-informed neural networks (PINNs) provide an effective way to solve partial differential equations (PDEs) by embedding physical principles into the learning process. However, the conventional PINN formulation, in which all constraints are imposed as soft penalty terms within a composite loss, often exhibits slow convergence, sensitivity to loss weight scaling, and inaccurate boundary enforcement due to poor conditioning of the optimization landscape. To address these limitations, this study proposes a unified hard--soft physics--informed neural network (HSPINN) with adaptive loss weighting. In this framework, Dirichlet and periodic boundary conditions are enforced exactly by construction through analytical or polynomial lifting, masking functions, and periodic feature mappings, while the governing PDE residuals, Neumann fluxes, and initial conditions are treated as soft constraints. An inverse-share softmax strategy dynamically balances the relative importance of individual loss components during training, eliminating manual penalty tuning and improving gradient stability. This formulation ensures boundary admissibility throughout optimization and enhances convergence efficiency and numerical robustness. Applications to representative elliptic (Poisson), parabolic (Burgers), and hyperbolic (convection with periodic boundaries) problems demonstrate that HSPINN consistently achieves faster convergence, higher accuracy, and greater stability than conventional PINNs, establishing a general and scalable foundation for physics-constrained deep learning across science and technology.

Structured weight-uncertainty can improve many aspects of deep learning, but it remains costly to estimate and difficult to implement. Here, we show that these issues can be addressed by adapting the SOAP optimizer. Our key idea is to run IVON, an existing diagonal-covariance variational method, in the eigenspace of SOAP's preconditioner and then use the preconditioner to transform the diagonal estimate into a non-diagonal covariance. The resulting method has costs similar to those of SOAP and requires no drastic changes to training pipelines. We call the posteriors obtained in this way SOAP-Bubbles and our new optimizer Eigenspace-VON (EVON). We show that, for logistic regression, EVON recovers the exact Gaussian covariance and that, for language model pretraining, it yields significantly better results than existing diagonal-covariance methods. Our work makes it easier to estimate more expressive posterior distributions for deep learning at scale.

Knowledge Editing (KE) has emerged as a frontier for updating specific facts in LLMs without costly retraining, but its reliability and underlying mechanisms remain poorly understood. In this work, we examine KE from an adversarial elicitation perspective, revealing that edited knowledge is often not fully erased and continues to surface, with consistent failures observed across diverse model architectures. To explain this behavior, we conduct a mechanistic analysis of popular KE methods. We show that low-rank updates do not overwrite existing knowledge but instead redistribute it within the model's representation space. Furthermore, we find that these methods act as targeted suppression mechanisms that reduce the likelihood of expressing original facts, rather than removing them from the model. Analysis of the loss landscape reveals that edited knowledge lies in narrow, anisotropic regions that are highly sensitive to perturbations, making them highly vulnerable to indirect prompting and adversarial attacks. By exposing these profound architectural vulnerabilities, our work proves that KE algorithms are inherently bypassable and motivates a fundamental reevaluation of how we deploy post-hoc updates in several LLM applications.

Deep Learning (DL) has advanced various fields by extracting complex patterns from large datasets. However, the computational demands of DL models pose environmental and resource challenges. Deep Shift Neural Networks (DSNNs) present a solution by leveraging shift operations to reduce computational complexity at inference. Compared to common DNNs, DSNNs are still less well understood and less well optimized. By leveraging AutoML techniques, we provide valuable insights into the potential of DSNNs and how to design them in a better way. We focus on image classification, a core task in computer vision, especially in low-resource environments. Since we consider complementary objectives such as accuracy and energy consumption, we combine state-of-the-art multi-fidelity (MF) hyperparameter optimization (HPO) with multi-objective optimization to find a set of Pareto optimal trade-offs on how to design DSNNs. Our approach led to significantly better configurations of DSNNs regarding loss and emissions compared to default DSNNs. This includes simultaneously increasing performance by about 20% and reducing emissions, in some cases by more than 60%. Investigating the behavior of quantized networks in terms of both emissions and accuracy, our experiments reveal surprising model-specific trade-offs, yielding the greatest energy savings. For example, in contrast to common expectations, quantizing smaller portions of the network with low precision can be optimal with respect to energy consumption while retaining or improving performance. We corroborated these findings across multiple backbone architectures, highlighting important nuances in quantization strategies and offering an automated approach to balancing energy efficiency and model performance.

Spiking neural network (SNN)-based neuromorphic speech enhancement has emerged as a promising paradigm due to its energy efficiency, yet it still underperforms classical artificial neural network (ANN)-based approaches owing to binary activations and the lack of well-designed network architectures. To overcome this limitation, we propose a novel dual-branch spiking neural network architecture equipped with a gated spiking unit (GSU), termed GSU-DBNet. Specifically, GSU-DBNet simultaneously models the speech magnitude spectrum and complex spectrum, predicting the corresponding magnitude and complex spectral masks. Meanwhile, a dual-path GSU module is adopted to exploit temporal and frequency information for enhanced spatiotemporal feature representation. Experiments on a popular benchmark dataset show that GSU-DBNet achieves a PESQ score of 3.04 with only 394K parameters, outperforming existing SNN-based methods while using only 4.5%--10.6% of the parameters of representative ANN-based models.

Neural operators learn mappings between function spaces, but are typically developed with dense input-output training fields and fully observed inputs at inference. Many scientific problems require instead predicting solution fields from sparse, irregular, or partial observations under uncertainty. We introduce Neural Operator Processes (NOPs), a framework that unifies neural-process conditioning with neural-operator decoding to predict full output fields from limited context. NOPs condition on sparse joint input-output observations and support deterministic and probabilistic prediction within a shared encoder-decoder architecture. We study two conditioning strategies, convolutional pooled summaries and query-aligned attention, and analyze how their interaction with latent stochastic variables depends on PDE geometry. Across function regression and three PDE benchmarks, we find that sparse conditional operator learning is viable and can match dense-grid behavior in several regimes, that preserving local context-query geometry is essential in non-periodic settings but less so in spectrally smooth periodic regimes, and that uncertainty-aware operator learning succeeds when latent conditioning complements rather than overwrites the local geometric pathway. These results provide a basis for probabilistic operator learning under partial observations and help bridge operator learning and probabilistic meta-learning in function space.

Deep neural networks have witnessed remarkable advancements in recent years and have become integral to various applications. However, alongside these developments, training and deployment of neural network models on embedding and edge devices face significant challenges due to limited memory and computational resources. These problems can be addressed with deep neural network compression, which involves a trade-off between model size and performance. In this paper, we propose a novel method for model compression through two phases. First, we utilize model compression techniques, such as pruning and quantization, to significantly reduce the model size. Then, we use Mixture of Experts to route the previously compressed models to enhance performance while maintaining a balance in inference efficiency. MoEs consist of multiple expert models (i.e., compressed models) that are moderately sized and deliver stable performance. Experimental results on several benchmark datasets show that our method successfully compresses CNN models which achieves substantial reductions in FLOPs and parameters with a negligible accuracy drop.

Forecasting chaotic dynamical systems such as the Lorenz attractor is notoriously difficult: small numerical errors are amplified exponentially over long autoregressive rollouts. We study seven recurrent and convolutional architectures for the AI-DEEDS 2026 Chaotic Systems Challenge: a vanilla LSTM, an LSTM with additive attention, a Bidirectional LSTM (BiLSTM), a BiLSTM trained with the Huber loss, a Temporal Convolutional Network (TCN), a CNN front-end followed by an LSTM, and a CNN front-end followed by a BiLSTM. All models share the same pre-processing, sequence length, and rollout procedure, isolating the contribution of each design choice. The challenge scores predictions on a 0-100 scale where higher is better. We obtain leaderboard scores between 45.72 and 58.81, with the BiLSTM trained with Huber loss being the strongest configuration. Two findings stand out: (i) adding additive attention to the unidirectional baseline degraded performance by over ten points, and (ii) prepending a CNN front-end to either an LSTM or a BiLSTM did not help and slightly hurt the score. Per-pair RMSE measurements confirm that the BiLSTM family generalizes better in the harder pairs (6-7), while the LSTM + Attention model collapses there (RMSE up to 8.94 on pair 6). We discuss why bidirectional context and a robust loss help in chaotic regimes while attention and CNN front-ends fail in this setting.

Hybrid neural networks (HNNs) that integrate artificial neural networks (ANNs) with brain-inspired neural networks have achieved broad success across perception and control tasks. However, much of the current success is confined to neuron-scale hybridization, where discrete, spike-based coding fundamentally limits applicability to continuous-state estimation tasks. In neuroscience, continuous attractor neural networks (CANNs) represent continuous states through neural ensembles, pointing to a population-scale route for HNNs to address this limitation. Yet, principled methodologies for ANN-CANN integration remain largely underexplored. In this work, we propose a theory-grounded ANN-CANN hybridization framework and instantiate it as a hybrid tracking neural network (HTNN) for visual object tracking, a representative continuous-state estimation task. The framework aligns ANN response maps with CANN dynamics in the same state space, enabling the two heterogeneous branches to interact through the shared state representation. Furthermore, we uncover a functional bias-variance complementarity: data-driven ANNs provide asymptotically unbiased estimates, while CANN estimates are low-variance but temporally lagged. By operationalizing this complementarity, HTNN achieves stable and accurate tracking across nine visual tracking benchmarks, consistently outperforming single-network baselines and existing hybrid models. Notably, these performance gains are robustly maintained even under diverse environmental variations, including occlusion, motion blur, and background interference. Through this proof-of-concept study, our framework offers a generalizable foundation for advancing HNNs toward population-scale hybridization.

Physical neural networks promise low-power machine learning by computing directly with analogue device physics, but most architectures force nonlinear device responses to act as scalar weights. Inspired by Kolmogorov-Arnold networks, we place trainable nonlinear functions on the connections, making each physical connection a learnable computational element. Realising these functions as analogue band-pass filters on field-programmable analogue arrays, we find that the benefit is task-dependent and follows from the smoothness of the physical basis: the networks represent smooth, continuously valued targets, including robotic kinematics, continuous control, and photovoltaic maximum-power-point tracking, with far fewer nodes and connections than multilayer perceptrons, but offer no parameter-efficiency advantage on classification-like decision boundaries. Trained networks transfer to hardware across approximately 35,000 connections with quantified fidelity, and a dedicated CMOS implementation is projected to operate at approximately 30 microwatts. A memristive realisation reproduces the same behaviour in simulation, indicating that the advantage comes from placing trainable nonlinearity on connections, rather than from a particular device.

Deep learning has demonstrated significant success for modeling biochemical molecular systems, where inputs are commonly represented as graphs or 3D grids. A major challenge is that computational cost scales with resolution, making full graph/grid computation of molecular densities expensive and often unstable. We introduce a multigrid training strategy that leverages low-resolution optimization to accelerate learning at higher resolution through parameter transfer across discretizations. For graph molecular representations, we progressively transfer parameters learned from a coarse graph to a sequence of increasingly finer graphs via biased random walk upsampling. For 3D molecular generation, we voxelize the molecular structures at multiple resolutions, pretrain a coarse-resolution conditional Variational Autoencoder (CVAE), and initialize a fine-resolution CVAE by transferring shape compatible convolutional parameters from the coarse model. Numerical experiments on receptor-conditioned 3D Ligand generation show that multigrid training accelerates convergence and improves generalization compared to training from scratch.

We show that the conventional gated MLP can be viewed as a rank-1 approximation to a bilinear attention mechanism with two distinct factors corresponding to the query and the key. We further show that moving the nonlinearity onto one factor breaks the exchange symmetry between the two factors and, for non-homogeneous activations, the inverse-scaling symmetry as well. This perspective may help explain why gated MLPs are effective in practice and inform the design of future architectures.

Graph Neural Networks are great for link prediction in various network-like structures; however, the question of their speed/quality tradeoff has been barely studied. While in practice the time it takes to do inference matters little for small benchmarks, the latency does limit applicability in large-scale domains. In this work, we explore early-exiting strategies that can be applied to Graph Neural Networks to solve the problem of link-prediction faster. We use no auxiliary losses to enforce early exiting, allowing it to emerge as an implicit property of the architecture. We show that our method enables early exiting in several setups, moving the Pareto frontier on the HeaRT benchmark for GCN and SAS-GNN backbones. Our findings show that inference speed of GNNs on many link-prediction problems can be improved, while losing little, or even winning in terms of prediction quality. The code is available in our repository: https://github.com/knyazer/link_prediction.

The performance of advanced materials for extreme environments is underpinned by their microstructure, including the size and distribution of reinforcing phases. Chromium-based superalloys are a recently proposed alternative to conventional face-centred-cubic superalloys for high-temperature applications, such as Concentrated Solar Power, and their development requires efficient measurement of precipitate volume fraction and size distribution from electron microscopy images. Traditional fixed-threshold image processing is sensitive to background noise, generalises poorly across materials, and requires substantial manual measurement effort. To address these bottlenecks, this study proposes DT-SegNet, an end-to-end two-stage deep learning scheme based on YOLOv5 and SegFormer for object detection and segmentation in electron microscopy images. The approach combines the training efficiency of convolutional neural networks at the detection stage with the segmentation accuracy of a Vision Transformer. Numerical experiments show that DT-SegNet substantially outperforms state-of-the-art segmentation tools offered by Weka and ilastik across metrics including accuracy, precision, recall, and F1-score. The model provides a useful tool for alloy-development microstructure examinations and helps address the large datasets associated with high-throughput alloy development.

In this study, we propose a novel pipeline for generic, model-agnostic, local-level counterfactual explainability in graph neural networks (GNNs). Although counterfactual explainers capable of both adding and removing edges have emerged in recent years, the need for generic and efficient solutions remains unmet, particularly concerning qualitative explanation generation. Our approach couples progress in factual explainability with missing edge prediction models rooted in link prediction research, in order to enhance the quality, robustness and intuitiveness of explanations. A multi-faceted experimental analysis conducted on real-world and synthetic graph classification benchmarks, both binary and multi-label, demonstrates the advancements in comparison to state-of-the-art baselines across diverse metrics.

Neural networks outperform classical GCC-PHAT for Time-Difference-of-Arrival (TDOA) estimation in noise and reverberation, yet their internal strategy remains unexplored. To uncover it, we turn GCC-PHAT's mathematical steps into diagnostic targets, probing hidden layers of three architectures (MLP, CNN, Transformer) and complementing with gradient attribution and causal frequency masking. We find that cross-power computation consistently emerges across all architectures and conditions, while PHAT whitening, the defining step of GCC-PHAT, fails to emerge. Instead, networks learn a magnitude-aware frequency weighting that preserves per-frequency reliability information discarded by PHAT. This makes PHAT an information bottleneck: removing it from both classical and neural GCC pipelines improves performance under additive noise. On real-world reverberant data, PHAT remains the best classical weighting, but end-to-end networks achieve lower error by learning data-adaptive weighting.

In this article we describe Cohort Organized Learning (CoOL), a method for clustering data without explicit distance or similarity computations. Herein, we will describe CoOL, derive the gradients determined by expectation maximization to train the networks, show how to monitor convergence during training and evaluate the clusters after training, and discuss a series of examples and use cases. We also discuss CoOL's limitations and future prospects on related tasks. Because CoOL uses neural networks to estimate the clusters, it can be used to cluster any data that can be made compatible and we illustrate this on vector data and images.

Machine learning models are increasingly used to model chemical process systems, yet they often lack principled uncertainty quantification and mechanisms to enforce physical constraints. We propose a probabilistic neural network framework that guarantees satisfaction of linear equality constraints within a given tolerance, while capturing aleatoric uncertainty. Compared to state-of-the-art methods, our formulation demonstrates improved predictive accuracy, uncertainty calibration, and adherence to constraints on reduced data. It also demonstrates competitive performance, but with significantly faster training times when evaluated on large data regimes. We evaluated this on two batch reactor case studies, enforcing mass balances.

The Morse index of a free boundary minimal surface is encoded in its Jacobi-Steklov spectrum, and we test how faithfully a physics-informed neural network (PINN) reproduces that spectrum on a problem whose answer is already known in closed form. The benchmark is the critical catenoid in the unit ball $\mathbb{B}^3$, where it is well known that the Morse index equals $4$ and the nullity equals $2$. Separating the angular variable reduces the eigenvalue problem to a family of one-dimensional Robin problems on $[-T,T]$, one for each Fourier mode. A network that enforces the parity of each mode by construction, and carries the eigenvalue as a trainable parameter, returns the three eigenvalues below the stability threshold to within $10^{-6}$ to $10^{-4}$ of their exact values, with PDE residuals of order $10^{-4}$; assembling them recovers the index $4$ and the nullity $2$. We then track the spectrum along a one-parameter homotopy joining a flat reference operator to the catenoid Jacobi operator and identify the crossings at which the index changes. Since the critical catenoid is rigid, a fact we prove, this homotopy deforms operators rather than surfaces. We close by explaining how the same pipeline, with its one-dimensional solver replaced by a two-dimensional one, is poised to address genuinely geometric families in ellipsoidal balls, where the boundary curvature is no longer constant, and the Morse index is not yet known.

Parameter decomposition (PD) decomposes neural networks into interpretable computational components that faithfully reflect the original network's operations. However, scaling PD to large models requires vast compute, making it a costly and risky endeavor. Here we propose targeted PD (tPD), which identifies only the components that process specific inputs of interest -- from isolated prompts to large subtasks -- by introducing a high-rank catch-all component that handles all non-target data. We validate tPD on toy models and on transformer language models trained on The Pile, where it recovers reproducible, mechanistically faithful circuits. We extract a CSS-only submodel of a 4-block transformer using 7% of the FLOPs of its published decomposition, and in a 12-block transformer we surgically ablate and rewire memorized sequences, with negligible side effects on other inputs.

Modern deep neural network architectures are trained via backpropagation, which requires errors to be sequentially propagated through all layers before parameters can be updated. This introduces two limitations: locking, where layer-wise updates are strictly interdependent and cannot proceed in parallel, and the weight transport problem, which requires symmetric forward and backward pathways for exact gradient computation. These constraints restrict parallelism, increase memory and communication overhead, and pose challenges for scalable learning. In this work, we propose Hierarchical Block-Local Learning (HBLL), a framework that decomposes deep neural networks into hierarchically linked blocks trained using local learning objectives derived from variational principles, eliminating the need for full end-to-end backpropagation while maintaining effective information propagation across the network. HBLL is the first algorithm that is able to train deep neural networks in $\mathcal{O}(\log N)$ parallel time complexity, where $N$ is the number of network layers. We show that HBLL implicitly defines a family of subnetworks corresponding to different hierarchical paths, enabling flexible inference with different effective numbers of layers. We evaluate HBLL on a set of challenging vision and language modeling tasks, achieving competitive performance. We also extend HBLL to recurrent sequence architectures, applying to settings that otherwise rely on backpropagation through time.

We construct a minimal but biologically plausible spiking neuron model operating in discrete time, combining multiplicative spike-timing-dependent plasticity (WSTDP), divisive normalization of synaptic integration, homeostatic threshold adaptation, and a one-step refractory period. We show that this normalization admits a biologically plausible dendritic implementation in which each binary junction operates using only locally available information. Assembling excitatory-inhibitory pairs of such neurons into a two-dimensional recurrent network and applying periodic localized stimulation, we find that the network spontaneously gives rise to stable, self-propagating wave packets with the properties of dissipative solitons: they maintain a stable spatial profile, propagate at constant speed, and annihilate upon frontal collision. Their emergence requires a geometric asymmetry between excitatory and inhibitory connection radii, and initial inhibitory synapses stronger than excitatory ones. WSTDP engraves the direction of propagation into the synaptic weight profile, so that the network learns by itself to sustain propagation in one direction while suppressing the reverse. When two sources are active simultaneously, the resulting waves annihilate upon collision, defining a semi-persistent boundary whose position encodes the relative phase and frequency of the two sources. These results provide a minimal computational framework for studying the emergence of cortical traveling waves, activity zone delimitation, and spatial memory from local plasticity rules alone.

Despite the success of deep learning, training deep networks in biologically plausible and hardware-efficient ways remains an open challenge. Feedback alignment (FA) methods address this by replacing backpropagation's symmetric backward weights with fixed random matrices, but their effectiveness depends critically on whether they can be accurately evaluated. The standard evaluation relies on two quantities: task accuracy and cosine similarity between the method's credit signal and the backpropagation gradient. We show that this reporting pair is insufficient by identifying two independent failure modes, both silent under current reporting: (1) measurement degeneracy, where the BP reference gradient collapses to the numerical floor in terminal-LayerNorm residual architectures, rendering cosine uninterpretable; and (2) aggregation collapse, where the aggregate cosine masks layerwise heterogeneity that concentrates credit at one end of the network. To address these limitations, we propose a diagnostic evaluation protocol based on three checks -- scale stability, reference validity, and depth utility -- together with per-layer rather than aggregate cosine reporting. Across multiple architectures and methods, the standard reporting pair gives no signal of failure in any audited case, while our protocol identifies all failures with wide calibration margins. The two failure modes are causally independent: a per-block scale penalty alleviates Mode 1 (residual scale explosion driving reference collapse) without affecting Mode 2 (cosine ranking that contradicts every functional metric we measured). Identifying these silent failures prevents researchers from building on non-functional credit assignment and provides actionable guidance for developing FA methods that genuinely train deep layers.

We present a systematic study of von Neumann entropy estimation in multi-qutrit quantum systems using two complementary approaches: variational quantum algorithms (VQAs) and classical convolutional neural networks (CNNs), evaluated using an ideal (noise-free) quantum simulator. For systems up to three qutrits, we construct and evaluate 11 hardware-efficient SU(3)-inspired ansatzes. A parameter sweep shows that estimation accuracy is primarily determined by the number of trainable parameters, provided sufficient entanglement is present. Based on this study, we fix the parameter count to approximately 120 for subsequent experiments, observing that increasing entangling-gate counts beyond a threshold yields only marginal improvements. For larger systems (two to five qutrits), we use a CNN trained on measurement outcomes from tensor-product mutually unbiased bases. The model achieves accurate and stable predictions and exhibits a systematic improvement in performance with system size, with the highest errors for two-qutrit systems and the lowest for five-qutrit systems. Notably, using only 12.5% of the measurements required for full state tomography is sufficient to reach 90th-percentile absolute errors of approximately 0.13-0.16 nats for both four- and five-qutrit systems. The CNN model is also robust to shot noise and generalizes well to out-of-distribution states. Overall, within the simulated settings studied here, our results indicate a transition in practical methods: VQAs are effective for small systems, while CNN-based estimators offer improved scalability and robustness for larger qutrit systems.

Human visual attention relies on structured scanpaths to efficiently process scenes, yet instilling this behavior into robot autonomy is in its infancy and hindered by the high,computational costs of existing predictive models. To address this, we introduce GazeLNN, a computationally lightweight,scanpath prediction model that leverages Liquid Neural Networks as its recurrent engine and employs MobileNetV3 for feature extraction. Operating auto-regressively, the architecture predicts sequential fixation heatmaps conditioned on the current visual stimulus and fixation history. Despite requiring only 0.61 GFLOPs, GazeLNN achieves state-of-the-art performance on the MIT Low Resolution dataset achieving 0.47 ScanMatch score. It outperforms existing recurrent baselines across diverse evaluation metrics, while reducing computational costs by 99.40% and accelerating inference by up to six times. To investigate the role of human attention modeling in robot autonomy and demonstrate the practical utility of this highly efficient architecture, we integrate GazeLNN into an active camera-robot control policy trained via Reinforcement Learning. This integration enables human-fixation-guided perception during autonomous navigation, validated through successful real-world deployments on an aerial robot.

Mathematicians understand a PDE solution through mathematical structures rather than tables of computed values. Historically, this has been the product of mathematical analysis, carried out by hand for each problem individually. Neither numerical simulation nor neural networks produce those structures directly. We propose Agentic Symbolic Search (ASYS), a prior-guided framework in which an agent translates PDE theory, public problem constraints, and accumulated search experience into testable differentiable symbolic programs. The mathematical forms are refined under evolutionary search, while their continuous parameters are fit by gradient-based optimization. This makes the search an automated form of inductive-bias injection rather than blind symbolic regression. For problems with known analytical forms, ASYS recovers these forms naturally; for other problems, ASYS constructs analytical approximations which can guide mathematicians toward further analysis. In our experiments, across five problems spanning bounded dynamics, finite-time blow-up, and free-boundary focusing, ASYS produces interpretable representations, including a geometric interface formula for Allen-Cahn 2D dynamics and a nine-parameter contraction law for Keller-Segel chemotactic blow-up, in settings where no closed-form description was previously available. ASYS shows the possibility of a new paradigm for characterizing PDE solutions, beyond handcrafted analytical solutions, mesh-based numerical solutions, and neural network approximations.

Competing risks are commonly observed in engineering fields and can bring challenges to time-to-event data modeling when the application scenarios are complicated. Recently, deep neural networks have received great attention for prediction with competing risks, due to their flexibility and high learning capability. However, the complexity of neural network structure brings extra difficulty in hyperparameter tuning based on different data inputs. Additionally, when an engineered system has complex physical structures with multiple hierarchical levels, treating all structural levels as a single group of inputs may fail to capture critical information. To address the issues, we propose a Structured Segmented Hazard Deep Neural Network (SSH-Net) for failure time prediction under cause-specific competing risks framework. Our approach associates neural network structure with data structures, and allows different covariate groups to impact the failure prediction through separate sub-networks. The neural network is constructed based on a cause-specific competing risks model. The SSH-Net outputs cause-specific hazard functions, and utilizes the penalized log-likelihood as the loss function. The prediction accuracy of SSH-Net is validated through simulation studies by evaluating the Brier score, the area under receiver operating characteristic curves (AUC), and the root mean square error (RMSE) of the predicted cause-specific cumulative incident function. We further demonstrate the model's ability to predict failure time distribution functions using the Titan GPU failure time data.

Physics-Informed Neural Networks (PINNs) solve Partial Differential Equations (PDEs) by embedding physical laws into neural network training. However, their performance suffers from unstable convergence, training plateaus, and strong sensitivity to architectural and optimization hyperparameters due to the highly non-convex and multi-term structure of the physics-informed loss. In this setting, the outer-loop hyperparameter search is a noisy and black-box optimization problem over heterogeneous parameters, where classical local or gradient-based strategies are easily trapped in suboptimal regions. Evolutionary algorithms, with their population-based exploration and ability to handle mixed, non-differentiable search spaces, provide a more robust mechanism for discovering promising configurations. We propose and investigate a two-stage approach based on evolutionary algorithms that combines exploration and exploitation parts of PINNs training to improve solution accuracy and robustness under fixed computational budgets. In the first stage, we perform low-fidelity training runs with truncated epochs to rapidly screen candidate configurations, treating hyperparameter selection as a black-box outer-loop problem. In the second stage, only the most promising candidates are fully trained with standard gradient-based optimizers to refine the solution. Evaluated on three popular problems, namely Advection, Klein-Gordon and Helmholtz equations, our method consistently outperforms standard training and achieves significantly lower mean error within constrained computational resources.

Inverse problems for differential equations arise throughout science and engineering, where one seeks to infer unknown model parameters from noisy or incomplete observations. Traditional numerical methods for these problems are often computationally expensive, particularly in Bayesian settings where evaluating the likelihood becomes costly for complex forward models and high-dimensional parameter spaces. To address this challenge, we introduce DeepGaLA, a neural-network surrogate for differential equation solvers that provides uncertainty-aware predictions, reducing overconfident inference when training data are limited. To evaluate the fidelity of the surrogate-induced posterior approximations in practice, we show that a short run of delayed-acceptance Markov chain Monte Carlo can serve as an effective diagnostic. Across a range of numerical experiments, DeepGaLA delivers forward-model approximations with accuracy comparable to established Gaussian-process surrogates, while better maintaining efficiency as parameter dimension grows. Moreover, it can incorporate differential-equation constraints, including in nonlinear settings. Overall, these results indicate that uncertainty-quantified neural surrogates can enable scalable and reliable Bayesian inference for inverse problems in complex systems.

Classical approximation theorems ask for a new neural network whenever the target accuracy is improved. This paper studies the opposite possibility: can the network be chosen once and for all, and can accuracy be bought only by letting it run longer? We prove that this is possible for every continuous function on [-1,1]. More precisely, each such function is uniformly approximated by the time evolution of a single ReLU recurrent neural network with fixed weights and fixed hidden dimension. The mechanism behind the construction is a new intermediate model, the Turing machine with neural units (TMNU). This model retains the algorithmic freedom needed to implement polynomial approximation schemes, while remaining rigid enough to be simulated by RNNs with explicit bounds on hidden dimension and weight magnitude. The resulting convergence rates reflect the underlying polynomial approximation rates. We complement the construction with minimax lower bounds showing that runtime is not merely a proof artifact, but an unavoidable resource in this fixed-network approximation paradigm.

The use of neural networks (NNs) is rapidly increasing, including in safety- and security-critical domains. To provide formal guarantees about NN behavior, many verification methods rely on optimizable linear relaxations of activation functions. However, existing techniques depend on hand-crafted relaxations for each activation function. Extension to state-of-the-art activation functions therefore requires substantial manual effort. In contrast, our approach SLiR (Shifting-based Linear Relaxations) is broadly applicable, requiring only a Lipschitz constant or a set of critical points. SLiR parameterizes relaxations by their slope and computes the corresponding offset via a shifting procedure that ensures sound upper and lower bounds over the input domain, enabling efficient optimization while maintaining correctness. Our experiments show that SLiR produces tight relaxations across a wide range of practical activation functions and enables verification of up to 7.8x more properties compared to state-of-the-art methods.

Physics-informed neural networks (PINNs) have become a powerful framework for solving PDEs by embedding physical laws into differentiable objectives. Despite their advances, training PINNs remains fragile: recent conflict-averse optimization schemes alleviate gradient interference between residual and boundary losses, but we show that their effectiveness deteriorates as model capacity increases. In this paper, we identify a capacity-induced failure mode, where overparameterized networks undergo functional modularity, self-partitioning into task-exclusive modules that suppress cross-objective interaction and hinder convergence toward Pareto-stationary points. To address this issue, we propose a novel framework, Modular-Sparsity Synchronization (ModSync), which integrates structural optimization into conflict-averse training by penalizing task-exclusive connections while preserving interaction-promoting pathways. Extensive experiments across diverse PDE benchmarks demonstrate that ModSync consistently prevents capacity-driven failures, sustains robust cross-objective coupling, and achieves state-of-the-art accuracy. Codes are available at \url{https://github.com/heejokong/ModSync}.

Compositionality is believed to be the foundation for generalization, enabling models to reuse meaningful primitives in novel combinations. Yet, models trained with standard gradient-based optimization rarely, and often only weakly, exhibit compositional internal structure, and it remains unclear how or why such compositionality forms. In this work, we show that compositionality emerges in a narrow connectivity-depth sweet spot. Along the connectivity axis, compositionality only appears in some specifically sparse networks, heavily depends on which connections remain rather than on weights' sparsity alone. Along the depth axis, compositionality emerges within a narrow, target-dependent regime, peaking at specific depths, while both shallower and deeper networks fail. When either the depth or connectivity condition is violated, gradient descent silently converges to fractured solutions rather than compositional ones. To discover and exploit this emergence, we introduce (i) similarity-based pruning (SP) to recover compositional connectivity and (ii) a heuristic depth predictor to estimate where compositionality is most likely to appear. Finally, we support these empirical findings with a theoretical framework based on compositional sparsity, volume-ratio arguments, and feature-interference bounds, explaining why compositional solutions are reachable only in a narrow depth-connectivity regime.

We develop a structure-oriented randomized neural network framework, termed SO-RaNN, for the Poisson-Nernst-Planck (PNP) system and the Poisson-Nernst-Planck-Navier-Stokes (PNP-NS) system. The decoupled linearized subproblems are solved iteratively by randomized neural networks in a space-time framework. For the concentration variables, a pointwise cut-off is used to enforce positivity at the value level, and discrete mass-scaling factors are computed at selected correction instants and interpolated in time, so as to ensure exact mass matching at those instants and to promote approximate mass preservation between them. To introduce an auxiliary discrete dissipation mechanism, we further employ an SAV-type post-processing correction, which yields monotonicity of the SAV auxiliary variable under the ideal SAV update. For the PNP-NS system, a structure-preserving randomized neural network (SP-RaNN) is used for the velocity field, so that the velocity approximation satisfies the incompressibility constraint pointwise by construction. On the theoretical side, we derive residual-based estimates for the raw, uncorrected RaNN solvers of the linearized subproblems, formulate a conditional local-in-time convergence result for the raw outer Picard iteration of the PNP system, and analyze the value-level positivity correction together with the mass-correction and SAV post-processing steps. For the PNP-NS system, we establish an approximation result for the SP-RaNN space and provide a conditional error statement for the corresponding linearized Oseen-type problem. Numerical experiments demonstrate approximation accuracy in the source-driven manufactured tests and illustrate the intended value-level positivity correction, selected-time mass matching, computed free-energy curves based on the final gauge-fixed potential, and divergence-free approximation in benchmark tests.

The matrices arising from large scale $N$-body problems can be efficiently represented using hierarchical matrices, whose key idea is that the admissible off-diagonal sub-matrices can be well approximated by low-rank matrices across a hierarchy of matrix partitions. HODLR (Hierarchical Off-Diagonal Low-Rank) matrices are a subclass of hierarchical matrices in which all off-diagonal submatrices at every level of a recursive binary partition are low-rank. In this article, we present a neural network that learns the inverse operation of HODLR matrices based on the fast direct solver for HODLR matrices developed by Ambikasaran and Darve (2013). We further extend the architecture to learn nonlinear solution operators associated with PDEs by replacing some of the linear layers with deep sub-networks. We demonstrate the performance of the proposed architecture by performing a comprehensive set of experiments that include (i) solving a linear problem such as the Fredholm integral equation of the second kind, (ii) solving PDEs such as the nonlinear Schrödinger equation, Burgers' equation, and the steady-state Darcy's flow equation, (iii) generalization study across varying parameter values, (iv) comparing the inference time of the proposed network with the run time of a classical numerical solver, and (v) comparing the proposed network with some of the existing neural operator learning networks.

We introduce SEA-PINN, a novel architecture that incorporates a Squeeze-Excitation-like attention mechanism into physics-informed neural networks to dynamically recalibrate the importance of neurons across layers. A key feature of SEA-PINN is its highly stable initialization. On 17 out of 20 benchmark problems, SEA-PINN exhibit nearly negligible variance and significantly reduced initial loss, establishing a quasi-deterministic and favorable starting point for optimization. Notably, without employing Fourier feature embeddings or periodic activation functions, SEA-PINN attained competitive accuracy (83% vs. 90% improvement relative to FNN-PINN on the high-frequency case 7) as compared with TSA-PINN-a model specifically engineered for high-frequency problems via learnable frequencies in sinusoidal activations. Furthermore, integrating SEA-PINN into TSA-PINN boosted performance by 42.49%. These results underscore SEA-PINN as a lightweight plug-in module that enhances nonlinear representation power, promotes more robust and efficient convergence, and strengthens the overall reliability of physics-informed learning.

While much effort has focused on developing and benchmarking high-performance neural networks, less attention has been given to how dataset properties, known to practitioners, can guide efficient model selection. Neural models are typically evaluated on datasets with thousands of classes, yet many real-world applications involve fewer than ten. To address this understudied but common setting, we develop a measure of classification difficulty based on data-side properties and show how it enables more efficient model selection for few-class datasets, where traditional approaches are less effective. We term this phenomenon "few-class distinctiveness". Our metric allows comparison of models and datasets 6 to 29$\times$ faster than repeated training and testing. Leveraging this insight, we extend scaled model families below the smallest published models, achieving greater efficiency at similar accuracy, for example models up to 42% smaller than YOLOv5-nano for a mobile robot task. Targeting resource-constrained applications, we demonstrate few-class model selection across mobile robot, drone, and IoT scenarios, highlighting practical gains in efficiency without sacrificing performance.

In this work, we introduce a training procedure for shallow neural networks that promotes robustness against adversarial attacks. We solve a non-convex Lipschitz-regularized training program by introducing a convex restriction that can be efficiently solved to global optimality. Our approach can be employed as a post-processing step by taking a pre-trained network as an initial solution to then solving the convex program whose optimal network is guaranteed to be no worse than the initial one. We illustrate the improvements of our training procedure with experiments using real world datasets for regression tasks under an adversarial setting. We show numerically that solving our proposed convex program yields networks with lower objective values on the Lipschitz-regularized program compared to existing methods. Additionally, we show that on certain datasets, networks obtained using our convex training program are both more accurate and robust with respect to adversarial attacks.

Seasonal influenza infects millions of people and causes substantial morbidity and mortality in the United States each year, making accurate short-term forecasting a core public-health need. Reliable forecasts of epidemic time series can inform vaccination timing, hospital staffing, and resource allocation, yet the comparative behavior of modern forecasting architectures on infectious-disease surveillance data remains insufficiently characterized. We address this gap through a systematic evaluation of regional influenza forecasting using influenza-like illness surveillance and influenza-associated hospitalization time series under both temporal and spatial generalization settings for 1-4-week-ahead prediction. We compare classical neural network architectures, numerical transformer-based models, pretrained time series foundation models, and LLM-based forecasting approaches. Across tasks, we demonstrate that a mixture-of-experts model that fuses multiple pretrained forecasters achieves the strongest overall performance, indicating that heterogeneous pretrained representations provide complementary predictive information. Our results further show that numerical transformer-based models produce reliable forecasts, while pretraining provides the largest gains at longer horizons, particularly when the pretraining domain is mechanistically aligned with influenza dynamics. In contrast, LLM-based time series methods underperform relative to numerical forecasters in this setting. Finally, we examine hospitalization information as both an auxiliary covariate and a pretraining source. Hospitalization signals provide complementary improvements in selected settings and clarify when additional surveillance streams enhance the robustness of multi-horizon forecasting. These findings provide actionable guidance on model selection, pretraining strategy, and auxiliary-signal use for influenza preparedness.

Solving the pressure-Poisson equation remains the primary computational bottleneck in incompressible unstructured flow solvers primarily due to the inherent sensitivity of traditional linear solvers to mesh irregularities. This work introduces a data-driven algebraic multigrid (AMG) smoother that uses a modified graph convolutional isomorphism network (GCIN). The graph neural network predicts optimal polynomial coefficients to construct a sparse pseudo-inverse operator across diverse grid topologies. The coefficients are optimized to reduce the residual after each V-cycle iteration. By directly capturing the algebraic structure of the system from the sparse coefficient matrix, the proposed method maintains the solver's linearity while adapting to local anisotropies in unstructured grids. Our framework demonstrates significant performance gains by reducing the number of V-cycles required for a given tolerance and delivering wall-clock speedups from 4% to 37% across diverse benchmarks. Notably, the model exhibits robust generalization by maintaining efficiency on meshes up to 128 times larger than those seen in training, and by accelerating the solver's convergence on unseen industry-relevant problems such as the AirfRANS dataset.

This paper proposes a constant time-delay trajectory tracking method for vehicle convoys operating without inter-vehicle communication, a common coordinate system, or global positioning. The method integrates a probabilistic sequence-to-sequence (Seq2Seq) neural network with an invariant extended Kalman filter (IEKF) to warm-start the prediction process, allowing accurate estimation of a leader vehicle's relative trajectory on the SE(2) manifold. A geometric model predictive controller is further incorporated to fully exploit the manifold-based trajectory predictions for improved control performance. The system can handle arbitrary nonlinear trajectories with varying speeds and motion profiles while reducing the need for expert-based domain knowledge for the design of trajectory following systems, even under long trajectory delays. The effectiveness of the method is validated through comparisons with a pure IEKF baseline, learning-based methods, and the ground-truth trajectory in kinematic simulations, as well as in experiments using real robotic vehicles.

This paper presents an invertible neural network adapter for general robotic manipulation, designed to generate precise high-dimensional actions conditioned on multimodal observations, including visual, linguistic, and proprioceptive inputs, through a one-step denoising process. Built upon a flow-matching formulation, the proposed adapter effectively constrains the action generation trajectory within an invertible latent space, thereby enabling efficient and high-quality dexterous action synthesis with only a single inference step. Compared with conventional iterative flow-matching policies, the proposed framework substantially reduces inference complexity while maintaining strong action prediction accuracy and stability. Extensive experiments are conducted across a diverse set of simulation benchmarks and real-world robotic platforms to evaluate the effectiveness of the proposed method. Across simulation benchmarks, the proposed adapter consistently demonstrates superior or near state-of-the-art performance on a wide range of manipulation tasks. Furthermore, real-world experiments reveal a significant improvement in inference efficiency for vision-language-action (VLA) models, reducing the average inference latency from 110 ms to 61 ms while maintaining strong task performance.

Scalable prediction of optical spectra is a critical component of high-throughput materials screening for optoelectronic applications such as solar cells. Existing surrogate models are trained on spectra computed from lower levels of theory or rely on rotation-invariant scalar features, limiting their geometric expressiveness. We explore the use of equivariant graph neural networks for optical spectra prediction, adapting GotenNet to this task and evaluating it on multiple datasets including a recently published collection of 10,533 structures with spectra computed at the level of the random phase approximation (RPA). The proposed model outperforms the current state of the art, with the largest gains in the 0-8 eV range and on predicting the static real permittivity, both of particular relevance for thin-film optics.

We investigate a structure-first approach to dynamical learning in which the organization of stateful interactions is prescribed explicitly rather than left entirely to a generic recurrent parameterization. We introduce causal recurrent units built from an ordered sequence of local, state-modulated transformations. The construction is motivated by wave-based interaction models, but the units studied here do not impose scattering, passivity, or energy-balance constraints. Because fixed recurrent dynamics, designed reservoir topologies, readout-only learning, and recurrent depth are already well established, the empirical question is deliberately narrower: does the proposed interaction organization provide a useful inductive bias under controlled computational conditions? We compare a one-layer structured model, a two-layer structured model, and a generic echo-state network (ESN), all with 12 recurrent states and the same strictly linear ridge readout. Each model family receives the same random-search budget on calibration data that are disjoint from the final test data, after which the selected hyperparameters are frozen. On a custom nonlinear identification task, the one-layer structured model attains a mean validation NMSE of 2.76 x 10^{-4}, compared with 3.19 x 10^{-4} for the two-layer model and 3.94 x 10^{-4} for the ESN. On NARMA10 the ordering reverses: the ESN attains 0.312, compared with 0.348 and 0.357 for the one- and two-layer structured models. Thus, the proposed organization can be competitive and advantageous on one task, but it is not universally superior; moreover, recurrent depth does not provide a systematic benefit under matched state dimension. The results support a task-dependent interpretation of structural inductive bias and position the present architecture as a controlled precursor to stronger wave- and system-theoretic constructions.

The mismatch between continuous acoustic signals and discrete event-driven processing remains a fundamental bottleneck for neuromorphic speech processing. Current systems typically rely on fixed spike encoders, forcing downstream Spiking Neural Networks (SNNs) to compensate for non-adaptive input representations. To address this, we present a learnable residual speech-to-spike encoder jointly trained end-to-end with a Recurrent Leaky Integrate-and-Fire (R-LIF) backbone. We validate this approach on the Google Speech Commands v2 (GSC-v2) benchmark, achieving up to 94.97% accuracy. Notably, the learned encoder remains highly parameter-efficient with a compact 35k-parameter variant that reaches 89.8%, matching or exceeding prior baselines that require an order of magnitude more parameters. Our encoder-focused analysis, including linear probing and gradient-residual inspection, indicates that the encoder does not target faithful signal reconstruction but instead learns task-aligned spike representations that enhance class separability. Finally, we benchmark bio-inspired, hardware-friendly credit assignment by comparing Direct Feedback Alignment (DFA) with surrogate-gradient BPTT under identical architectures and training conditions. We find that DFA reaches 91.5% accuracy, quantifying the performance trade-off of bio-inspired learning rules for modern neuromorphic audio.

This paper investigates the computational complexity of verification problems for Binarized Neural Networks (BNNs), in which activations and weights are binary. Specifically, we study three verification problems. First, we prove that checking the satisfiability of a linear property for a BNN is NP-complete via a reduction from the Boolean Satisfiability (SAT) problem. Second, we show that verifying robustness under non-uniform image occlusion is NP-complete through a reduction from SAT. Finally, we demonstrate that uniform occlusion induces a piecewise-constant structure in the network output, which enables the design of a polynomial-time algorithm for robustness verification.

This work investigates the application of a domain-shift aware neural network for regression tasks aimed at estimating unbalance masses in rotating shafts under varying operating conditions. Experimental data were collected from a test rig in which a primary shaft, equipped with a flange carrying unbalanced masses, was driven at different rotational speeds, while a secondary shaft could be optionally activated to introduce domain discrepancy. The unbalance masses were positioned at a fixed radial distance, and the dynamic response of the system was recorded using triaxial accelerometers. The inverse problem of mass estimation is formulated within a domain adaptation framework, where the network is trained with a maximum mean discrepancy strategy to align feature representations across source and target distributions. The results demonstrate the effectiveness of explicitly addressing domain shift in improving prediction accuracy, especially when the system's physical behavior and sources of domain discrepancy are not fully known and fall outside the training conditions. These findings highlight the potential of domain-shift aware models for regression tasks in Structural Health Monitoring.