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Applications · Physics

Chinmay Datar, Taniya Kapoor, Abhishek Chandra, Qing Sun, Erik L. Bolager, Iryna Burak, Anna Veselovska, Massimo Fornasier, Felix Dietrich

Solving time-dependent Partial Differential Equations (PDEs) is one of the most critical problems in computational science. While Physics-Informed Neural Networks (PINNs) offer a promising framework for approximating PDE solutions, their accuracy and training speed are limited by two core barriers: gradient-descent-based iterative optimization over complex loss landscapes and non-causal treatment of time as an extra spatial dimension. We present Frozen-PINN, a novel PINN based on the principle of space-time separation that leverages random features instead of training with gradient descent, and incorporates temporal causality by construction. On nine PDE benchmarks, including challenges like extreme advection speeds, shocks, and high-dimensionality, Frozen-PINNs achieve superior training efficiency and accuracy over state-of-the-art PINNs, often by several orders of magnitude. Our work addresses longstanding training and accuracy bottlenecks of PINNs, delivering quickly trainable, highly accurate, and inherently causal PDE solvers, a combination that prior methods could not realize. Our approach challenges the reliance of PINNs on stochastic gradient-descent-based methods and specialized hardware, leading to a paradigm shift in PINN training and providing a challenging benchmark for the community.

Deep Learning · Graph Neural Networks

Winfried van den Dool, Maksim Zhdanov, Yuki Asano, Max Welling, Winfried van den Dool

Physical systems commonly exhibit spatially varying complexity, presenting a significant challenge for neural PDE solvers. While Graph Neural Networks can handle the irregular meshes required for complex geometries and boundary conditions, they still apply uniform computational effort across all nodes regardless of the underlying physics complexity. This leads to inefficient resource allocation where computationally simple regions receive the same treatment as complex phenomena. We address this challenge by introducing Adaptive Mesh Quantization: spatially adaptive quantization across mesh node, edge and cluster features, dynamically adjusting the bit-width used by a quantized model. We propose an adaptive bit-width allocation strategy driven by a lightweight auxiliary model that identifies high-loss regions in the input mesh. This enables dynamic resource distribution in the main model, where regions of higher difficulty are allocated increased bit-width, optimizing computational resource utilization. We demonstrate our framework's effectiveness by integrating it with two state-of-the-art models, MP-PDE and GraphViT, to evaluate performance across multiple tasks: 2D Darcy flow, large-scale unsteady fluid dynamics in 2D, steady-state Navier–Stokes simulations in 3D, and a 2D hyper-elasticity problem. Our framework demonstrates consistent Pareto improvements over uniformly quantized baselines, yielding up to 50\% improvements in performance at the same cost.

Applications · Physics

Vladimir Fanaskov, Vladislav Trifonov, Alexander Rudikov, Ekaterina Muravleva, Ivan Oseledets

It is often possible to perform reduced order modelling by specifying linear subspace which accurately captures the dynamics of the system. This approach becomes especially appealing when linear subspace explicitly depends on parameters of the problem. A practical way to apply such a scheme is to compute subspaces for a selected set of parameters in the computationally demanding offline stage and in the online stage approximate subspace for unknown parameters by interpolation. For realistic problems the space of parameters is high dimensional, which renders classical interpolation strategies infeasible or unreliable. We propose to relax the interpolation problem to regression, introduce several loss functions suitable for subspace data, and use a neural network as an approximation to high-dimensional target function. To further simplify a learning problem we introduce redundancy: in place of predicting subspace of a given dimension we predict larger subspace. We show theoretically that this strategy decreases the complexity of the mapping for elliptic eigenproblems with constant coefficients and makes the mapping smoother for general smooth function on the Grassmann manifold. Empirical results also show that accuracy significantly improves when larger-than-required subspaces are predicted. With the set of numerical illustrations we demonstrate that subspace regression can be useful for a range of tasks including parametric eigenproblems, deflation techniques, relaxation methods, optimal control and solution of parametric partial differential equations.

Deep Learning · Graph Neural Networks

Chuqin Geng, Ziyu Zhao, Zhaoyue Wang, Haolin Ye, Yuhe Jiang, Xujie Si

Existing rule-based explanations for Graph Neural Networks (GNNs) provide global interpretability but often optimize and assess fidelity in an intermediate, uninterpretable concept space, overlooking the grounding quality of the final subgraph explanations for end users. This gap yields explanations that may appear faithful yet be unreliable in practice. To this end, we propose LogicXGNN, a post hoc framework that constructs logical rules over reliable predicates explicitly designed to capture the GNN's message-passing structure, thereby ensuring effective grounding. We further introduce data-grounded fidelity ($Fid_D$), a realistic metric that evaluates explanations in their final-graph form, along with complementary utility metrics such as coverage and validity. Across extensive experiments, LogicXGNN improves $Fid_D$ by over 20% on average relative to state-of-the-art methods while being 10-100 times faster. With strong scalability and utility performance, LogicXGNN produces explanations that are faithful to the model's logic and reliably grounded in observable data.

Deep Learning · Algorithms

Luca Colombo, Fabrizio Pittorino, Daniele Zambon, Carlo Baldassi, Manuel Roveri, Cesare Alippi

Binary Neural Networks (BNNs), which constrain both weights and activations to binary values, offer substantial reductions in computational complexity, memory footprint, and energy consumption. These advantages make them particularly well suited for deployment on resource-constrained devices. However, training BNNs via gradient-based optimization remains challenging due to the discrete nature of their variables. The dominant approach, quantization-aware training, circumvents this issue by employing surrogate gradients. Yet, this method requires maintaining latent full-precision parameters and performing the backward pass with floating-point arithmetic, thereby forfeiting the efficiency of binary operations during training. While alternative approaches based on local learning rules exist, they are unsuitable for global credit assignment and for back-propagating errors in multi-layer architectures. This paper introduces Binary Error Propagation (BEP), the first learning algorithm to establish a principled, discrete analog of the backpropagation chain rule. This mechanism enables error signals, represented as binary vectors, to be propagated backward through multiple layers of a neural network. BEP operates entirely on binary variables, with all forward and backward computations performed using only bitwise operations. Crucially, this makes BEP the first solution to enable end-to-end binary training for recurrent neural network architectures. We validate the effectiveness of BEP on both multi-layer perceptrons and recurrent neural networks, demonstrating gains of up to $+6.89$% and $+10.57$% in test accuracy, respectively. The proposed algorithm is released as an open-source repository.

Deep Learning · Graph Neural Networks

Jun Yin, Senzhang Wang, Ziluowen Luo, Peng Huo, Hao Yan, Hao Miao, Chaozhuo Li, Shirui Pan, Chengqi Zhang

Post-hoc instance-level graph neural network (GNN) explainers are developed to identify a compact subgraph (i.e., explanation) that encompasses the most influential components for each input graph. A fundamental limitation of existing methods lies in the insufficient utilization of structural information during GNN explainer optimization. They typically optimize the explainer by aligning the GNN predictions of input graph and its explanation in the graph label space which inherently lacks expressiveness to describe various graph structures. Motivated by the powerful structural expression ability of vectorized graph representations, we for the first time propose to shift the GNN explainer optimization from the graph label space to the graph representation space. However, the paradigm shift is challenging due to both the entanglement between the explanatory and non-explanatory substructures, and the distributional discrepancy between the input graph and the explanation subgraph. To this end, we meticulously design IDEA, a universal dual-stage optimization framework grounded in a prototypical graph representation space, which can generalize across diverse existing GNN explainer architectures. Specifically, in the Structural Information Disentanglement stage, a graph tokenizer equipped with a structure-aware disentanglement objective is designed to disentangle the explanatory substructures and encapsulate them into explanatory prototypes. In the Explanatory Prototype Alignment stage, IDEA aligns the representational distributions of the input graph and its explanation unified in the prototypical representation space, to optimize the GNN explainer. Comprehensive experiments on real-world and synthetic datasets demonstrate the effectiveness of IDEA, with the average improvements of ROC-AUC by 4.45% and precision by 48.71%. We further integrate IDEA with diverse explainer architectures and achieve an improvement by up to 10.70%, which verifies its generalizability.

Social Aspects · Fairness, Equity, Justice and Safety

Andrii Kliachkin, Jana Lepšová, Gilles Bareilles, Jakub Marecek

The ability to train Deep Neural Networks (DNNs) with constraints is instrumental in improving the fairness of modern machine-learning models. Many algorithms have been analysed in recent years, and yet there is no standard, widely accepted method for the constrained training of DNNs. In this paper, we provide a challenging benchmark of real-world large-scale fairness-constrained learning tasks, built on top of the US Census (Folktables, Ding et al, 2021). We point out the theoretical challenges of such tasks and review the main approaches in stochastic approximation algorithms. Finally, we demonstrate the use of the benchmark by implementing and comparing three recently proposed, but as-of-yet unimplemented, algorithms both in terms of optimization performance, and fairness improvement. We release the code of the benchmark as a Python package at https://github.com/humancompatible/train.

Social Aspects · Accountability, Transparency and Interpretability

Steve Azzolin, Stefano Teso, Bruno Lepri, Andrea Passerini, Sagar Malhotra

Explanations provided by Self-explainable Graph Neural Networks (SE-GNNs) are fundamental for understanding the model's inner workings and for identifying potential misuse of sensitive attributes. Although recent works have highlighted that these explanations can be suboptimal and potentially misleading, a characterization of their failure cases is unavailable. In this work, we identify a critical failure of SE-GNN explanations: *explanations can be unambiguously unrelated to how the SE-GNNs infer labels.* We show that, on the one hand, many SE-GNNs can achieve optimal true risk while producing these degenerate explanations, and on the other, most faithfulness metrics can fail to identify these failure modes. Our empirical analysis reveals that degenerate explanations can be maliciously planted (allowing an attacker to hide the use of sensitive attributes) and can also emerge naturally, highlighting the need for reliable auditing. To address this, we introduce a novel faithfulness metric that reliably marks degenerate explanations as unfaithful, in both malicious and natural settings. Our code is available on [GitHub](https://github.com/steveazzolin/gnn_deg_expl).

Deep Learning · Generative Models and Autoencoders

Johannes von Oswald, Nino Scherrer, Seijin Kobayashi, Luca Versari, Songlin Yang, Maximilian Schlegel, Kaitlin Maile, Yanick Schimpf, Oliver Sieberling, Alexander Meulemans 等

Sequence modeling is currently dominated by causal transformer architectures that use softmax self-attention. Although widely adopted, transformers require scaling memory and compute linearly during inference. A recent stream of work linearized the softmax operation, resulting in powerful recurrent neural network (RNN) models with constant memory and compute costs such as DeltaNet, Mamba or xLSTM. These models can be unified by noting that their recurrent layer dynamics can all be derived from an in-context regression objective, approximately optimized through an online learning rule. Here, we join this line of work and introduce a numerically stable, chunkwise parallelizable version of the recently proposed Mesa layer (von Oswald et al., 2024), which could only run sequentially in time and was therefore not scalable. This layer again stems from an in-context loss, but which is now minimized to optimality at every time point using a fast conjugate gradient solver. Through an extensive suite of experiments study up to the billion-parameter scale, we show that optimal test-time training enables reaching lower language modeling perplexity and higher downstream benchmark performance than previous RNNs, especially on tasks requiring long context understanding. This performance gain comes at the cost of additional flops spent during inference time. Our results are therefore intriguingly related to recent trends of increasing test-time compute to improve performance -- here by spending compute to solve sequential optimization problems within the neural network itself.

Theory · Optimization

Sammy Khalife, Andrea Lodi

In the recent years, branch-and-cut algorithms have been the target of data-driven approaches designed to enhance the decision making in different phases of the algorithm such as branching, or the choice of cutting planes (cuts). In particular, for cutting plane selection two score functions have been proposed in the literature to evaluate the quality of a cut: branch-and-cut tree size and gap closed. In this paper, we present new sample complexity lower bounds, valid for both scores. We show that for a wide family of classes $\mathcal{F}$ that maps an instance to a cut, learning over an unknown distribution of the instances to minimize those scores requires at least (up to multiplicative constants) as many samples as learning from the same class function $\mathcal{F}$ any generic target function (using square loss). Our results also extend to the case of learning from a restricted set of cuts, namely those from the Simplex tableau. To the best of our knowledge, these constitute the first lower bounds for the learning-to-cut framework. We compare our bounds to known upper bounds in the case of neural networks and show they are nearly tight, suggesting that both scores (gap closed and tree size) are of comparable difficulty from a learning standpoint. Guided by this insight, we provide empirical evidence -- by using a graph neural network cut selection evaluated on various integer programming problems -- that gap closed is a practical and effective proxy for minimizing the tree size. Although the gap closed score has been extensively used in the integer programming literature, this is the first principled analysis discussing both scores simultaneously both theoretically and computationally.

Computer Vision · Image and Video Generation

Antonio D Orazio, Maria Rosaria Briglia, Donato Crisostomi, Dario Loi, Emanuele Rodolà, Iacopo Masi

CLIP is a discriminative model trained to align images and text in a shared embedding space. Due to its multimodal structure, it serves as the backbone of many generative pipelines, where a decoder is trained to map from the shared space back to images. We show that image synthesis is nevertheless possible using CLIP alone—without a pre-trained generative decoder or CLIP tuning. Our approach optimizes a frequency-aware implicit neural representation that encourages coarse-to-fine generation by stratifying frequencies across network layers. To stabilize this inverse mapping, we introduce adversarially robust initialization, a lightweight Orthogonal Procrustes projection to align local text and image embeddings, and a blending loss that anchors outputs to natural image statistics. With CLIP frozen, this framework unlocks capabilities such as text-to-image generation, style transfer, and image reconstruction. Our findings suggest that discriminative models may hold untapped generative potential, hidden in plain sight. Code: https://github.com/OmnAI-Lab/implicit-inversion

General Machine Learning · Representation Learning

Kartik Nair, Indradyumna Roy, Soumen Chakrabarti, Anirban Dasgupta, Abir De

In this work, we discover a probabilistic symmetry, called as exchangeability in graph neural networks (GNNs). Specifically, we show that the trained node embedding computed using a large family of graph neural networks, learned under standard optimization tools, are exchangeable random variables. This implies that the probability density of the node embeddings remains invariant with respect to a permutation applied on their dimension axis. This results in identical distribution across the elements of the graph representations. Such a property enables approximation of transportation-based graph similarities by Euclidean similarities between order statistics. Leveraging this reduction, we propose a unified locality-sensitive hashing (LSH) framework that supports diverse relevance measures, including subgraph matching and graph edit distance. Experiments show that our method helps to do LSH more effectively than baselines.

General Machine Learning · Representation Learning

Kartik Nair, Indradyumna Roy, Soumen Chakrabarti, Anirban Dasgupta, Abir De

In this work, we discover a probabilistic symmetry, called as exchangeability in graph neural networks (GNNs). Specifically, we show that the trained node embedding computed using a large family of graph neural networks, learned under standard optimization tools, are exchangeable random variables. This implies that the probability density of the node embeddings remains invariant with respect to a permutation applied on their dimension axis. This results in identical distribution across the elements of the graph representations. Such a property enables approximation of transportation-based graph similarities by Euclidean similarities between order statistics. Leveraging this reduction, we propose a unified locality-sensitive hashing (LSH) framework that supports diverse relevance measures, including subgraph matching and graph edit distance. Experiments show that our method helps to do LSH more effectively than baselines.

Reinforcement Learning · Multi-agent

Runyu Lu, Ruochuan Shi, Yuanheng Zhu, Dongbin Zhao

Computing worst-case robust strategies in pursuit-evasion games (PEGs) is time-consuming, especially when real-world factors like partial observability are considered. While important for general security purposes, real-time applicable pursuit strategies for graph-based PEGs are currently missing when the pursuers only have imperfect information about the evader's position. Although state-of-the-art reinforcement learning (RL) methods like Equilibrium Policy Generalization (EPG) and Grasper provide guidelines for learning graph neural network (GNN) policies robust to different game dynamics, they are restricted to the scenario of perfect information and do not take into account the possible case where the evader can predict the pursuers' actions. This paper introduces the first approach to worst-case robust real-time pursuit strategies (R2PS) under partial observability. We first prove that a traditional dynamic programming (DP) algorithm for solving Markov PEGs maintains optimality under the asynchronous moves by the evader. Then, we propose a belief preservation mechanism about the evader's possible positions, extending the DP pursuit strategies to a partially observable setting. Finally, we embed the belief preservation into the state-of-the-art EPG framework to finish our R2PS learning scheme, which leads to a real-time pursuer policy through cross-graph reinforcement learning against the asynchronous-move DP evasion strategies. After reinforcement learning, our policy achieves robust zero-shot generalization to unseen real-world graph structures and consistently outperforms the policy directly trained on the test graphs by the existing game RL approach.

Enric Adserà, Neil Mallinar, James Simon, Misha Belkin

It is a central challenge in deep learning to understand how neural networks learn representations. A leading approach is the Neural Feature Ansatz (NFA) (Radhakrishnan et al., 2024), a conjectured mechanism for how feature learning occurs. Although the NFA is empirically validated, it is an educated guess and lacks a theoretical basis, and thus it is unclear when it might fail, and how to improve it. In this paper, we take a first-principles approach to understanding why this observation holds, and when it does not. We use first-order optimality conditions to derive the Features at Convergence Theorem (FACT), an alternative to the NFA that (a) obtains greater agreement with learned features at convergence, (b) explains why the NFA holds in most settings, and (c) captures essential feature learning phenomena in neural networks such as grokking behavior in modular arithmetic and phase transitions in learning sparse parities, similarly to the NFA. Thus, our results unify theoretical first-order optimality analyses of neural networks with the empirically-driven NFA literature, and provide a principled alternative that provably and empirically holds at convergence.

Social Aspects · Trustworthy Machine Learning

Dawood Wasif, Terrence Moore, Jin-Hee Cho

Federated Learning (FL) has gained prominence in machine learning applications across critical domains, offering collaborative model training without centralized data aggregation. However, FL frameworks that protect privacy often sacrifice fairness and reliability; differential privacy reduces data leakage but hides sensitive attributes needed for bias correction, worsening performance gaps across demographic groups. This work explores the trade-off between privacy and fairness in FL-based object detection and introduces RESFL, an integrated solution optimizing both. RESFL incorporates adversarial privacy disentanglement and uncertainty-guided fairness-aware aggregation. The adversarial component uses a gradient reversal layer to remove sensitive attributes, reducing privacy risks while maintaining fairness. The uncertainty-aware aggregation employs an evidential neural network to weight client updates adaptively, prioritizing contributions with lower fairness disparities and higher confidence. This ensures robust and equitable FL model updates. We demonstrate the effectiveness of RESFL in high-stakes autonomous vehicle scenarios, where it achieves high mAP on FACET and CARLA, reduces membership-inference attack success by 37%, reduces equality-of-opportunity gap by 17% relative to the FedAvg baseline, and maintains superior adversarial robustness. However, RESFL is inherently domain-agnostic and thus applicable to a broad range of application domains beyond autonomous driving.

Noah Amsel, David Persson, Christopher Musco, Robert M. Gower

Computing the polar decomposition and the related matrix sign function has been a well-studied problem in numerical analysis for decades. Recently, it has emerged as an important subroutine within the Muon algorithm for training deep neural networks. However, the requirements of this application differ sharply from classical settings: deep learning demands GPU-friendly algorithms that prioritize high throughput over high precision. We introduce *Polar Express*, a new method for computing the polar decomposition. Like Newton–Schulz and other classical polynomial methods, our approach uses only matrix-matrix multiplications, making it very efficient on GPUs. Inspired by earlier work of Chen \& Chow and Nakatsukasa \& Freund, *Polar Express* adapts the update rule at each iteration by solving a minimax optimization problem. We prove that this strategy minimizes error in a worst-case sense, allowing *Polar Express* to converge as rapidly as possible both in the early iterations and asymptotically. We also address finite-precision issues, making it practical to use in `bfloat16`. When integrated into Muon, our method yields consistent improvements in validation loss for a GPT-2 model on one to ten billion tokens from the FineWeb dataset, outperforming recent alternatives across a range of learning rates.

Optimization · Everything Else

Noah Amsel, David Persson, Christopher Musco, Robert M. Gower

Computing the polar decomposition and the related matrix sign function has been a well-studied problem in numerical analysis for decades. Recently, it has emerged as an important subroutine within the Muon algorithm for training deep neural networks. However, the requirements of this application differ sharply from classical settings: deep learning demands GPU-friendly algorithms that prioritize high throughput over high precision. We introduce *Polar Express*, a new method for computing the polar decomposition. Like Newton–Schulz and other classical polynomial methods, our approach uses only matrix-matrix multiplications, making it very efficient on GPUs. Inspired by earlier work of Chen \& Chow and Nakatsukasa \& Freund, *Polar Express* adapts the update rule at each iteration by solving a minimax optimization problem. We prove that this strategy minimizes error in a worst-case sense, allowing *Polar Express* to converge as rapidly as possible both in the early iterations and asymptotically. We also address finite-precision issues, making it practical to use in `bfloat16`. When integrated into Muon, our method yields consistent improvements in validation loss for a GPT-2 model on one to ten billion tokens from the FineWeb dataset, outperforming recent alternatives across a range of learning rates.

Le-Trung Nguyen, Enzo Tartaglione, Van-Tam Nguyen

As AI increasingly shapes daily life, energy consumption and data privacy have become pressing concerns. On-device learning trains models directly on edge devices, cutting energy consumption and safeguarding data privacy. However, the expanding scale of modern neural networks creates a major obstacle for on-device training. Although prior work has concentrated on compact convolutional architectures, we instead apply subspace-based training to transformer models. Motivated by the idea that a model's essential information lies in a fixed subspace, we introduce Weight-Activation Subspace Iteration (WASI), a method that mitigates the memory bottleneck of backpropagation and boosts inference efficiency in transformer models by restricting training to this subspace. Our results demonstrate that WASI maintains accuracy comparable to vanilla training while reducing memory usage by up to $62\times$ and computational cost (FLOPs) by up to $2\times$. On a Raspberry Pi 5, WASI achieves roughly $1.4\times$ faster training and inference than vanilla training. The code is available at https://github.com/Le-TrungNguyen/ICLR2026-WASI.git.

Panagiotis D. Grontas, Antonio Terpin, Efe Balta, Raffaello D'Andrea, John Lygeros

We introduce an output layer for neural networks that ensures satisfaction of convex constraints. Our approach, $\Pi$net, leverages operator splitting for rapid and reliable projections in the forward pass, and the implicit function theorem for backpropagation. We deploy $\Pi$net as a feasible-by-design optimization proxy for parametric constrained optimization problems and obtain modest-accuracy solutions faster than traditional solvers when solving a single problem, and significantly faster for a batch of problems. We surpass state-of-the-art learning approaches by orders of magnitude in terms of training time, solution quality, and robustness to hyperparameter tuning, while maintaining similar inference times. Finally, we tackle multi-vehicle motion planning with non-convex trajectory preferences and provide $\Pi$net as a GPU-ready package implemented in JAX.