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Deep Learning · Graph Neural Networks

Danny Wang, Ruihong Qiu, Zi Huang

Graph neural networks are widely used for node classification, but they remain vulnerable to out-of-distribution (OOD) shifts in node features and graph structure. Prior work established that methods trained with standard supervised learning (SL) objectives tend to capture spurious signals from either features and/or structure, leaving the model fragile under distributional changes. To address this, we propose \textsc{Tide}, a novel and effective \underline{T}ri-Component \underline{I}nformation \underline{De}composition framework that explicitly decomposes information into \textit{feature-specific, structure-specific and joint} components. \textsc{Tide} aims to preserve only the label-relevant part of the joint information while filtering out spurious feature- and structure-specific information, thereby enhancing the separation between in-distribution (ID) and OOD nodes. Beyond the framework, we provide theoretical and empirical analyses showing that an information bottleneck objective is preferable to standard SL for graph OOD detection, with higher ID confidence and a greater entropy gap between ID and OOD data. Extensive experiments across seven datasets confirm the efficacy of \textsc{Tide}, achieving up to a 34% improvement in FPR95 over strong baselines while maintaining competitive ID accuracy. Code will be released upon acceptance.

Tuan Dam

Planning with a generative model aims to estimate state values using minimal oracle calls. For entropy-regularized MDPs, SmoothCruiser exploits the smoothness of the $\operatorname{LogSumExp}$ Bellman operator to achieve $\widetilde{\mathcal{O}}(\varepsilon^{-4})$ sample complexity, but its first-order Taylor approximation limits the rate. We develop a curvature--complexity theory showing that if a Bellman aggregator has Taylor remainder of order $\beta \ge 2$, the optimal oracle complexity exponent is $2 + 2/(\beta-1)$---recovering $\widetilde{\mathcal{O}}(\varepsilon^{-4})$ for $\beta=2$ and predicting $\widetilde{\mathcal{O}}(\varepsilon^{-3})$ for $\beta=3$. To achieve $\beta=3$, we introduce an entropic optimal-transport regularizer over action distributions. The resulting OT-smoothed Bellman operator admits a closed-form expression, explicit gradient policy, and Lipschitz Hessian. We derive an unbiased estimator of the quadratic Taylor term via cross-product debiasing, enabling a second-order SmoothCruiser with $\widetilde{\mathcal{O}}(\varepsilon^{-3})$ complexity. We further propose gap-dependent variants and provide a complexity analysis and show advantage of our method.

Theory · Deep Learning

Junyu Ren, Lek-Heng Lim

We study layered models, including feedforward networks and transformers, by limiting each layer to a width of $d = 3$ neurons, i.e., a representation space of $\mathbb{R}^3$. This allows us to examine how a neural network changes low-dimensional topological invariants like links and knots, as well as more sophisticated measures like Milnor's $\mu$-invariant, through the layers. Note that one may simplify or even trivialize just about any topological structure by simply increasing dimension; for example, any knot is equivalent to an unknot in $\mathbb{R}^4$. By restricting to $\mathbb{R}^3$, we not only isolate the effects of activation and depth from that of width, we work in a space that lends itself to easy visualization. We provide full mathematical proofs and empirical experiments to justify the following insights: When measured by their power to effect topological changes, ResNets are as powerful as transformers; both are strictly more powerful than feedforward neural networks, which are in turn more powerful than invertible models like flow-based models; but using a non-monotone activation would allow the feedforward networks to become as powerful as ResNets and transformers. These results suggest that low-dimensional topology can be an important tool to guide future designs of AI architectures. We then generalize our results from $d = 3$ to arbitrary $d > 3$.

Social Aspects · Robustness

Tong Liu, Sen Liang, Shuo Bai

Domain generalization (DG) aims to learn representations that remain predictive under distribution shifts. A key challenge is that the target domain is unobserved during training, which complicates the search for invariant representations: alignment objectives that do not account for the preservation of discriminative structure may become ill-conditioned or lead to degenerate solutions, especially under finite samples. We propose Geometric **R**ate–**D**istortion **I**nvariance (**RDI**), a DG framework that addresses this challenge by generalizing classical rate–distortion theory to Grassmann manifolds. **RDI** explicitly models class-conditional representations as low-dimensional subspaces and formulates DG as a joint optimization of (i) cross-domain subspace alignment (geometric distortion) and (ii) spectral–volumetric complexity (a capacity-regularized rate term). This integrated approach is designed to promote stable alignment while preventing the collapse of discriminative geometry, adapting to dataset-specific regimes. We provide finite-sample stability guarantees under bounded shifts. Experiments on DomainBed demonstrate that **RDI** is competitive with strong DG baselines, and ablations verify that reliable generalization necessitates the concerted action of both alignment and complexity control.

Shuo Tang, Jiadong Zhang, Jian Xu, Gengxian Zhou, Qizhao Jin, Qinxuan Wang, Yi Hu, Ning Hu, Hongchang Ren, Lingli He 等

While deep learning-based weather forecasting paradigms have made significant strides, addressing extreme weather diagnostics remains a formidable challenge. This gap exists primarily because the diagnostic process demands sophisticated multi-step logical reasoning, dynamic tool invocation, and expert-level prior judgment. Although agents possess inherent advantages in task decomposition and autonomous execution, current architectures are still hampered by critical bottlenecks: inadequate expert knowledge integration, a lack of professional-grade iterative reasoning loops, and the absence of fine-grained validation and evaluation systems for complex workflows under extreme conditions. To this end, we propose HVR-Met，a multi-agent meteorological diagnostic system characterized by the deep integration of expert knowledge. Its central innovation is the ``Hypothesis-Verification-Replanning'' closed-loop mechanism, which facilitates sophisticated iterative reasoning for anomalous meteorological signals during extreme weather events. To bridge gaps within existing evaluation frameworks, we further introduce a novel benchmark focused on atomic-level subtasks. Experimental evidence demonstrates that the system excels in complex diagnostic scenarios.

Deep Learning · Self-Supervised Learning

Kawtar Zaher, Ilyass Moummad, Olivier Buisson, Alexis Joly

Most self-supervised learning (SSL) methods learn continuous visual representations by aligning different views of the same input, offering limited control over how information is structured across representation dimensions. In this work, we frame visual self-supervised learning as a discrete communication process between a teacher and a student network, where semantic information is transmitted through a fixed-capacity binary channel. Rather than aligning continuous features, the student predicts multi-label binary messages produced by the teacher. Discrete agreement is enforced through an element-wise binary cross-entropy objective, while a coding-rate regularization term encourages effective utilization of the constrained channel, promoting structured representations. We further show that periodically reinitializing the projection head strengthens this effect by encouraging embeddings that remain predictive across multiple discrete encodings. Extensive experiments demonstrate consistent improvements over continuous agreement baselines on image classification, retrieval, and dense visual prediction tasks, as well as under domain shift through self-supervised adaptation. Beyond backbone representations, we analyze the learned binary codes and show that they form a compact and informative discrete language, capturing semantic factors reusable across classes.

Social Aspects · Security

Jianming Chen, Yawen Wang, Junjie Wang, Zhe Liu, Qing Wang, Xu

Tool-calling text-to-image (T2I) agents can plan and execute multi-step tool chains to accomplish complex generation and editing queries. However, this capability introduces a new safety attack surface: harmful outputs may arise from tool orchestration, where individually benign steps combine into unsafe results, making prompt-only jailbreak techniques insufficient. We present OrchJail, an orchestration-guided fuzzing framework for jailbreaking tool-calling T2I agents. Its core idea is to exploit high‑risk tool‑orchestration patterns: by learning from successful jailbreak tool-calling traces and their causal relationships to prompt wording, OrchJail directly guides the fuzzing search toward prompts that are more likely to trigger unsafe multi‑step tool behaviors, rather than relying on surface‑level textual perturbations. Extensive experiments demonstrate that OrchJail improves jailbreak effectiveness and efficiency across representative tool-calling T2I agents, achieving higher attack success rates, better image fidelity, and lower query costs, while remaining robust against common jailbreak defenses. Our work highlights tool orchestration as a critical, previously unexplored attack surface and provides a novel framework for uncovering safety risks in T2I agents.

Applications · Chemistry, Physics, and Earth Sciences

Li Sun, Hongbo Lv, Zhikai Jiang, Zhongtian Sun, Lanxu Yang, Philip Yu

Partial Differential Equations (PDEs) play a fundamental role in scientific computing, and recent efforts have sought to extend the success of foundation models to PDE solving. However, multi-physics PDE pre-training faces the unique challenge of disentangling dynamic heterogeneity to learn universal, elementary patterns that generalize to new PDEs. Additionally, cross-physics transfer lacks a theoretical framework for interpretability—specifically, understanding which pre-trained operator knowledge is effectively transferred to target PDEs. To bridge these gaps, we introduce the theory of neural operator splitting, which decomposes PDE evolution into a modulated global spectral operator and sparse local constitutive mechanisms. A key innovation is Origo, which provides a neural operator bank that enables the identification of operator-level generalization patterns. Extensive experiments demonstrate strong zero-shot generalization and mechanism-level interpretability on unseen PDEs.

Applications · Time Series

Binqing Wu, Jian Zhou, Zongjiang Shang, Ling Chen

Spatial–temporal time series forecasting is challenging due to complex lead–lag dependencies, which are often ignored or inadequately modeled by existing methods. Thus, we propose LagLLM, the first LLM-empowered framework that explicitly models lead–lag dependencies by unifying data-driven dynamics modeling and knowledge-driven semantic reasoning. Specifically, LagLLM constructs a lead–lag graph by integrating learnable embeddings, spatial proximity, and prompt-guided reasoning from a frozen LLM, which can capture lead-lag dependencies informed by underlying data structure and semantic knowledge. In addition, LagLLM introduces structural token sorting based on the graph, which can make a fine-turned LLM explicitly perceive directional and delayed interactions. Experiments on eight real-world datasets show that LagLLM achieves the state-of-the-art performance with improved accuracy, robustness, and interpretability. The code is available at https://anonymous.4open.science/r/LagLLM.

Applications · Social Sciences

Caroline L Wang, Daniel Kasenberg, Kimberly Stachenfeld, Pablo Samuel Castro

As Large Language Models (LLMs) are increasingly deployed in social and strategic scenarios, it becomes critical to understand where and why their behavior diverges from that of humans. While behavioral game theory (BGT) provides a framework for analyzing behavior, existing models do not fully capture the idiosyncratic behavior of humans or black-box, non-human agents like LLMs. We employ AlphaEvolve, a cutting-edge program discovery tool, to directly discover *interpretable* models of human and LLM behavior from data, thereby enabling open-ended discovery of structural factors driving human and LLM behavior. Our analysis on iterated rock-paper-scissors reveals that frontier LLMs can be capable of deeper strategic behavior than humans. These results provide a foundation for understanding structural differences driving differences in human and LLM behavior in strategic interactions.

Deep Learning · Generative Models and Autoencoders

Hongxu CHEN, Hongxiang Li, Zhen Wang, Long Chen

Flow Matching (FM) models have emerged as a leading paradigm for high-fidelity synthesis. However, their reliance on iterative Ordinary Differential Equation (ODE) solving creates a significant latency bottleneck. Existing solutions face a dichotomy: training-free solvers suffer from significant performance degradation at low Neural Function Evaluations (NFEs), while training-based methods incur prohibitive training costs and lack plug-and-play versatility. To bridge this gap, we propose the Bi-Anchor Interpolation Solver (BA-solver). BA-solver retains the versatility of standard training-free solvers while achieving significant acceleration by introducing a lightweight SideNet (1-2% backbone size) alongside the frozen backbone. Specifically, our method is founded on two synergistic components: 1) Bidirectional Temporal Perception, where the SideNet learns to approximate both future and historical velocities without retraining the heavy backbone; and 2) Bi-Anchor Velocity Integration, which utilizes the SideNet with two anchor velocities to efficiently approximate intermediate velocities for batched high-order integration. By utilizing the backbone to establish high-precision “anchors” and the SideNet to densify the trajectory, BA-solver enables large step sizes with minimized error. Empirical results on ImageNet-256 demonstrate that BA-solver achieves generation quality comparable to 100+ NFEs Euler solver in just 10 NFEs and maintains high fidelity in as few as 5 NFEs, incurring negligible training costs. Furthermore, BA-solver ensures seamless integration with existing generative pipelines, facilitating downstream tasks such as image editing.

Deep Learning · Large Language Models

Xin Ma, Wei Chen, Qi Liu, Derong Xu, Zhi Zheng, Tong Xu, Enhong Chen

Lifelong Model Editing aims to continuously update evolving facts in Large Language Models while preserving unrelated knowledge and general capabilities, yet it remains plagued by catastrophic forgetting and model collapse. Empirically, we find that the few recent editors resilient over long horizons share the same core strategy: **Lifelong Normalization (LN)**, which normalizes value gradients using running statistics. Removing LN causes immediate collapse, and we observe a counter-intuitive **positive cumulative effect** where early edits can facilitate later edits. This suggests that with LN, early edits can stabilize the model and promote the success of future edits. Yet the mechanism of LN remains a "black box", leaving its precise role in lifelong stability poorly understood. In this work, we provide the **first** theoretical account of LN in the lifelong regime. Our analysis reveals a self-reinforcing stability loop and proves that, when combined with ridge-regularized regression, LN yields updates with **asymptotic orthogonality** and **bounded norms**, directly mitigating forgetting and systemic collapse. Based on these insights, we derive **StableEdit**, which strengthens this stability loop via an explicit warm-up stage and full whitening, improving long-horizon stability at minimal overhead. Extensive experiments validate our theory and demonstrate competitive performance.

Theory · Everything Else

Suvrat Raju, Praneeth Kumar Netrapalli

We study the error rate of LLMs on tasks like arithmetic that require a deterministic output, and repetitive processing of tokens drawn from a small set of alternatives. We argue that incorrect predictions arise when small errors in the attention mechanism accumulate to cross a threshold, and use this insight to derive a quantitative two-parameter relationship between the accuracy and the complexity of the task. The two parameters vary with the prompt and the model; they can be interpreted in terms of an elementary noise rate, and the number of plausible erroneous tokens that can be predicted. Our analysis is inspired by an "effective field theory'' perspective: the LLM's many raw parameters can be reorganized into just two parameters that govern the error rate. We perform extensive empirical tests, using Gemini 2.5 Flash, Gemini 2.5 Pro and DeepSeek R1, and find excellent agreement between the predicted and observed accuracy for a variety of tasks, although we also identify deviations in some cases. Our model provides an alternative to suggestions that errors made by LLMs on long repetitive tasks indicate the "collapse of reasoning'', or an inability to express "compositional'' functions. Finally, we show how to construct prompts to reduce the error rate.

Deep Learning · Large Language Models

Ferdinand Kapl, Emmanouil Angelis, Kaitlin Maile, Johannes von Oswald, Stefan Bauer

Looping, reusing a block of layers across depth, and depth growing, training shallow-to-deep models by duplicating middle layers, have both been linked to stronger reasoning, but their relationship remains unclear. We provide a mechanistic unification: looped and depth-grown models exhibit convergent depth-wise signatures, including increased reliance on late layers and recurring patterns aligned with the looped or grown block. These shared signatures support the view that their gains stem from a common form of iterative computation. Building on this connection, we show that the two techniques are adaptable and composable: applying inference-time looping to the middle blocks of a depth-grown model improves accuracy on some reasoning primitives by up to $2\times$, despite the model never being trained to loop. Both approaches also adapt better than the baseline when given more in-context examples or additional supervised fine-tuning data. Additionally, depth-grown models achieve the largest reasoning gains when using higher-quality, math-heavy cooldown mixtures, which can be further boosted by adapting a middle block to loop. Overall, our results position depth growth and looping as complementary, practical methods for inducing and scaling iterative computation to improve reasoning.

Applications · Health / Medicine

Maria Emilia Russo, Federico Di Valerio, Alessia Borghini, Alessio Ragno, Roberto Capobianco

Computational approaches have become central to Protein–Protein Interaction (PPI) research, complementing experimental techniques that remain costly and incomplete. While modern deep learning methods capture diverse biological signals and hold promise in expanding the known interactome, empirical validation remains a critical bottleneck due to its long and expensive procedures. To address this challenge, we introduce the problem of PPI candidate ranking, aiming to prioritize interactions for experimental testing. We propose a novel framework that leverages domain knowledge through interpretability-guided ranking and further refines prioritization by integrating complementary sources of evidence, including interaction scores, structural plausibility, and biomedical language features. Evaluations on a large-scale dataset constructed from successive STRING releases demonstrate that our approach yields significant improvements over two state-of-the-art PPI prediction models, providing more accurate and biologically coherent rankings.

Applications · Chemistry, Physics, and Earth Sciences

Hwanhee Kim, Seungyeon Choi, Sanghyun Park

Generative Flow Networks (GFlowNets) have emerged as a powerful framework for molecular generation, sampling diverse candidates proportionally to a reward function. However, the vast chemical space necessitates truncating trajectory length, forcing models to treat incomplete molecular fragments as terminal states alongside valid molecules. This conflation distorts the learned distribution by allocating probability mass to chemically meaningless states. We propose LeakGFN, a dual-head architecture that decomposes flow into two components: a chemical head modeling flow over the full chemical space, and a valid head estimating the fraction of flow reaching valid molecules within the truncation boundary. Through this decomposition, the valid head implicitly learns molecular reachability without explicit supervision. We prove that LeakGFN recovers the correct distribution over accessible molecules under mild assumptions. Experiments on five molecular optimization tasks demonstrate consistent improvements over flow matching baselines, achieving state-of-the-art performance on four out of five tasks. Our module integrates as a plug-and-play enhancement into existing frameworks, improving performance on both pocket-conditioned and multi-objective generation tasks.

Aryaman Arora, Zhengxuan Wu, Jacob Steinhardt, Sarah Schwettmann

The high-level concepts that a neural network uses to perform computation need not be aligned to individual neurons (Smolensky, 1986). Language model interpretability research has thus turned to techniques such as *sparse autoencoders* (SAEs) to decompose the neuron basis into more interpretable units of model computation, for tasks such as *circuit tracing*. However, not all neuron-based representations are uninterpretable. For the first time, we empirically show that **MLP neurons are as sparse a feature basis as SAEs**. We use this finding to develop an end-to-end pipeline for circuit tracing on the MLP neuron basis, which locates causal circuitry on a variety of tasks using gradient-based attribution. On a standard subject-verb agreement benchmark (Marks et al., 2025), a circuit of $\approx 10^2$ MLP neurons is enough to control model behaviour. On the multi-hop city $\to$ state $\to$ capital task from Lindsey et al., 2025, we find a circuit in which small sets of neurons encode specific latent reasoning steps (e.g. 'map city to its state'), and can be steered to change the model's output. This work thus advances automated interpretability of language models without additional training costs.

Theory · Everything Else

Yongho Shin, Phanu Vajanopath

*Learning-augmented algorithms* have received significant attention in recent years, particularly in the context of online optimization. Motivated by the high computational cost of generating predictions, a growing line of work studies the tradeoff between performance guarantees and the number of predictions used in learning-augmented algorithms for problems such as caching and metrical task systems. In this paper, we extend this line of research to *online metric matching* by developing *parsimonious* learning-augmented algorithms and establishing lower bounds on their performance. Our approach extends the Follow-the-Prediction framework to the parsimonious setting by filling in a *virtual prediction* in the absence of an actual prediction, using an online metric matching algorithm that maintains good intermediate matchings throughout its execution. We complement our theoretical results with an empirical evaluation, demonstrating the practical effectiveness of our approach.

Deep Learning · Large Language Models

Wenhui Tan, Fiorenzo Parascandolo, Enver Sangineto, Jianzhong Ju, Zhenbo Luo, Qian Cao, Rita Cucchiara, Ruihua Song, Jian Luan

Large Reasoning Models (LRMs) have recently achieved strong mathematical and code reasoning performance through Reinforcement Learning (RL) post-training. However, we show that modern reasoning post-training induces an unintended exploration collapse: temperature-based sampling no longer increases pass@$n$ accuracy. Empirically, the final-layer posterior of post-trained LRMs exhibit sharply reduced entropy, while the entropy of intermediate layers remains relatively high. Motivated by this entropy asymmetry, we propose Latent Exploration Decoding (LED), a depth-conditioned decoding strategy. LED aggregates intermediate posteriors via cumulative sum and selects depth configurations with maximal entropy as exploration candidates. Without additional training or parameters, LED consistently improves pass@1 and pass@16 accuracy by 0.61 and 1.03 percentage points across multiple reasoning benchmarks and models. Relevant code is included in the supplementary material and will made be fully public after this paper is accepted.

Deep Learning · Robustness

Wenjing Lu, Zerui Tao, Yuning Qiu, Dongping Zhang, Yang Yang, Qibin Zhao

CLIP delivers strong zero-shot classification but remains highly vulnerable to adversarial attacks. Prior adversarial fine-tuning work largely focuses on matching the predicted logits between clean and adversarial examples, which overlooks uncertainty calibration and may degrade the zero-shot generalization. A common expectation in reliable uncertainty estimation is that predictive uncertainty should increase as inputs become more difficult or shift away from the training distribution. However, we frequently observe the opposite in the adversarial setting: perturbations not only degrade accuracy but also suppress uncertainty, leading to severe miscalibration and unreliable over-confidence. This overlooked phenomenon highlights a critical reliability gap beyond robustness. To bridge this gap, we propose a novel adversarial fine-tuning objective for CLIP considering both prediction accuracy and uncertainty alignments. By reparameterizing the output of CLIP as the concentration parameter of a Dirichlet distribution, we propose a unified representation that captures relative semantic structure and confidence magnitude. Our objective aligns these distributions holistically under perturbations, moving beyond single-logit anchoring and restoring calibrated uncertainty. Experiments on multiple zero-shot classification benchmarks demonstrate that our approach effectively restores calibrated uncertainty and achieves competitive adversarial robustness while maintaining clean accuracy.