We propose a two-stage deep learning framework for the inverse design of rectangular patch antennas. Our approach leverages generative modeling to learn a latent representation of antenna frequency response curves and conditions a subsequent generative model on these responses to produce feasible antenna geometries. We further demonstrate that leveraging search and optimization techniques at test-time improves the accuracy of the generated designs and enables consideration of auxiliary objectives such as manufacturability. Our approach generalizes naturally to different design criteria, and can be easily adapted to more complex geometric design spaces.
Deep generative models hold great promise for representing complex physical systems, but their deployment is currently limited by the lack of guarantees on the physical plausibility of the generated outputs. Ensuring that known physical constraints are enforced is therefore critical when applying generative models to scientific and engineering problems. We address this limitation by developing a principled framework for sampling from a target distribution while rigorously satisfying physical constraints. Leveraging the variational formulation of Langevin dynamics, we propose Split Augmented Langevin (SAL), a novel primal-dual sampling algorithm that enforces constraints progressively through variable splitting, with convergence guarantees. While the method is developed theoretically for Langevin dynamics, we demonstrate its effective applicability to diffusion models. In particular, we use constrained diffusion models to generate physical fields satisfying energy and mass conservation laws. We apply our method to diffusion-based data assimilation on a complex physical system, where enforcing physical constraints substantially improves both forecast accuracy and the preservation of critical conserved quantities. We also demonstrate the potential of SAL for challenging feasibility problems in optimal control.
We introduce DeCaFlow, a deconfounding causal generative model. Training once per dataset using just observational data and the underlying causal graph, DeCaFlow enables accurate causal inference on continuous variables under the presence of hidden confounders. Specifically, we extend previous results on causal estimation under hidden confounding to show that a single instance of DeCaFlow provides correct estimates for all causal queries identifiable with do-calculus, leveraging proxy variables to adjust for the causal effects when do-calculus alone is insufficient. Moreover, we show that counterfactual queries are identifiable as long as their interventional counterparts are identifiable, and thus are also correctly estimated by DeCaFlow. Our empirical results on diverse settings (including the Ecoli70 dataset, with 3 independent hidden confounders, tens of observed variables and hundreds of causal queries) show that DeCaFlow outperforms existing approaches, while demonstrating its out-of-the-box applicability to any given causal graph. An implementation can be found in https://github.com/aalmodovares/DeCaFlow
This paper focuses on the design of spatial experiments to optimize the amount of information derived from the experimental data and enhance the accuracy of the resulting causal effect estimator. We propose a surrogate function for the mean squared error (MSE) of the estimator, which facilitates the use of classical graph cut algorithms to learn the optimal design. Our proposal offers three key advances: (1) it accommodates moderate to large spatial interference effects; (2) it adapts to different spatial covariance functions; (3) it is computationally efficient. Theoretical results and numerical experiments based on synthetic environments and a dispatch simulator that models a city-scale ridesharing market, further validate the effectiveness of our design. A python implementation of our method is available at https://github.com/Mamba413/CausalGraphCut.
Post-hoc interpretability methods typically attribute a model's behavior to its components, data, or training trajectory in isolation. This leads to explanations that lack a unified view and may miss key interactions. While combining existing methods or applying them at different training stages offers broader insights, these approaches usually lack theoretical support. In this work, we present ExPLAIND, a unified framework that integrates all three perspectives. First, we generalize recent work on gradient path kernels, which reformulate models trained by gradient descent as a kernel machine, to more realistic training settings. Empirically, we find that both a CNN and a Transformer model are replicated accurately by this reformulation. Second, we derive novel parameter- and step-wise influence scores from the kernel feature maps. We show their effectiveness in parameter pruning that is comparable to existing methods, reinforcing their value for model component attribution. Finally, jointly interpreting model components and data over the training process, we leverage ExPLAIND to analyze a Transformer that exhibits Grokking. Among other things, our findings support previously proposed stages of Grokking, while refining the final phase as one of alignment of input embeddings and final layers around a representation pipeline learned after the memorization phase. Overall, ExPLAIND provides a theoretically grounded, unified framework to interpret model behavior and training dynamics.
Dynamics modeling has been introduced as a novel paradigm in message passing (MP) of graph neural networks (GNNs). Existing methods consider MP between nodes as a heat diffusion process, and leverage heat equation to model the temporal evolution of nodes in the embedding space. However, heat equation can hardly depict the wave nature of graph signals in graph signal processing. Besides, heat equation is essentially a partial differential equation (PDE) involving a first partial derivative of time, whose numerical solution usually has low stability, and leads to inefficient model training. In this paper, we would like to depict more wave details in MP, since graph signals are essentially wave signals that can be seen as a superposition of a series of waves in the form of eigenvector. This motivates us to consider MP as a wave propagation process to capture the temporal evolution of wave signals in the space. Based on wave equation in physics, we innovatively develop a graph wave equation to leverage the wave propagation on graphs. In details, we demonstrate that the graph wave equation can be connected to traditional spectral GNNs, facilitating the design of graph wave networks based on various Laplacians and enhancing the performance of the spectral GNNs. Besides, the graph wave equation is particularly a PDE involving a second partial derivative of time, which has stronger stability on graphs than the heat equation that involves a first partial derivative of time. Additionally, we theoretically prove that the numerical solution derived from the graph wave equation are constantly stable, enabling to significantly enhance model efficiency while ensuring its performance. Extensive experiments show that GWNs achieve SOTA and efficient performance on benchmark datasets, and exhibit outstanding performance in addressing challenging graph problems, such as over-smoothing and heterophily.
Hollmann et al. (Nature 637 (2025) 319-326) recently introduced TabPFN, a transformer-based deep learning model for regression and classification on tabular data, which they claim "outperforms all previous methods on datasets with up to 10,000 samples by a wide margin, using substantially less training time." Furthermore, they have called TabPFN a "foundation model" for tabular data, as it can support "data generation, density estimation, learning reusable embeddings and fine-tuning". If these statements are well-supported, TabPFN may have the potential to supersede existing modeling approaches on a wide range of statistical tasks, mirroring a similar revolution in other areas of artificial intelligence that began with the advent of large language models. In this paper, we provide a tailored explanation of how TabPFN works for a statistics audience, by emphasizing its interpretation as approximate Bayesian inference. We also provide more evidence of TabPFN's "foundation model" capabilities: We show that an out-of-the-box application of TabPFN vastly outperforms specialized state-of-the-art methods for semi-supervised parameter estimation, prediction under covariate shift, and heterogeneous treatment effect estimation. We further show that TabPFN can outperform LASSO at sparse regression and can break a robustness-efficiency trade-off in classification. All experiments can be reproduced using the code provided at https://github.com/qinglong-tian/tabpfn_study (https://github.com/qinglong-tian/tabpfn_study).
We study the problem of offline imitation learning in Markov decision processes (MDPs), where the goal is to learn a well-performing policy given a dataset of state-action pairs generated by an expert policy. Complementing a recent line of work on this topic that assumes the expert belongs to a tractable class of known policies, we approach this problem from a new angle and leverage a different type of structural assumption about the environment. Specifically, for the class of linear $Q^\pi$-realizable MDPs, we introduce a new algorithm called saddle-point offline imitation learning (\SPOIL), which is guaranteed to match the performance of any expert up to an additive error $\varepsilon$ with access to $\mathcal{O}(\varepsilon^{-2})$ samples. Moreover, we extend this result to possibly non-linear $Q^\pi$-realizable MDPs at the cost of a worse sample complexity of order $\mathcal{O}(\varepsilon^{-4})$. Finally, our analysis suggests a new loss function for training critic networks from expert data in deep imitation learning. Empirical evaluations on standard benchmarks demonstrate that the neural net implementation of \SPOIL is superior to behavior cloning and competitive with state-of-the-art algorithms.
Continual Learning with Pre-trained Models holds great promise for efficient adaptation across sequential tasks. However, most existing approaches freeze PTMs and rely on auxiliary modules like prompts or adapters, limiting model plasticity and leading to suboptimal generalization when facing significant distribution shifts. While full fine-tuning can improve adaptability, it risks disrupting crucial pre-trained knowledge. In this paper, we propose Mutual Information-guided Sparse Tuning (MIST), a plug-and-play method that selectively updates a small subset of PTM parameters, less than 5%, based on sensitivity to mutual information objectives. MIST enables effective task-specific adaptation while preserving generalization. To further reduce interference, we introduce strong sparsity regularization by randomly dropping gradients during tuning, resulting in fewer than 0.5% of parameters being updated per step. Applied before standard freeze-based methods, MIST consistently boosts performance across diverse continual learning benchmarks. Experiments show that integrating our method into multiple baselines yields significant performance gains. Our code is available at https://github.com/zhwhu/MIST.
Offline reinforcement learning (RL) aims to learn an effective policy from a static dataset. To alleviate extrapolation errors, existing studies often uniformly regularize the value function or policy updates across all states. However, due to substantial variations in data quality, the fixed regularization strength often leads to a dilemma: Weak regularization strength fails to address extrapolation errors and value overestimation, while strong regularization strength shifts policy learning toward behavior cloning, impeding potential performance enabled by Bellman updates. To address this issue, we propose the selective state-adaptive regularization method for offline RL. Specifically, we introduce state-adaptive regularization coefficients to trust state-level Bellman-driven results, while selectively applying regularization on high-quality actions, aiming to avoid performance degradation caused by tight constraints on low-quality actions. By establishing a connection between the representative value regularization method, CQL, and explicit policy constraint methods, we effectively extend selective state-adaptive regularization to these two mainstream offline RL approaches. Extensive experiments demonstrate that the proposed method significantly outperforms the state-of-the-art approaches in both offline and offline-to-online settings on the D4RL benchmark.
With the recent success of world-model agents, which extend the core idea of model-based reinforcement learning by learning a differentiable model for sample-efficient control across diverse tasks, active inference (AIF) offers a complementary, neuroscience-grounded paradigm that unifies perception, learning, and action within a single probabilistic framework powered by a generative model. Despite this promise, practical AIF agents still rely on accurate immediate predictions and exhaustive planning, a limitation that is exacerbated in delayed environments requiring plans over long horizons, tens to hundreds of steps. Moreover, most existing agents are evaluated on robotic or vision benchmarks which, while natural for biological agents, fall short of real-world industrial complexity. We address these limitations with a generative-policy architecture featuring (i) a multi-step latent transition that lets the generative model predict an entire horizon in a single look-ahead, (ii) an integrated policy network that enables the transition and receives gradients of the expected free energy, (iii) an alternating optimization scheme that updates model and policy from a replay buffer, and (iv) a single gradient step that plans over long horizons, eliminating exhaustive planning from the control loop. We evaluate our agent in an environment that mimics a realistic industrial scenario with delayed and long-horizon settings. The empirical results confirm the effectiveness of the proposed approach, demonstrating the coupled world-model with the AIF formalism yields an end-to-end probabilistic controller capable of effective decision making in delayed, long-horizon settings without handcrafted rewards or expensive planning.
Air quality forecasting (AQF) is critical for public health and environmental management, yet remains challenging due to the complex interplay of emissions, meteorology, and chemical transformations. Traditional numerical models, such as CMAQ and WRF-Chem, provide physically grounded simulations but are computationally expensive and rely on uncertain emission inventories. Deep learning models, while computationally efficient, often struggle with generalization due to their lack of physical constraints. To bridge this gap, we propose PCDCNet, a surrogate model that integrates numerical modeling principles with deep learning. PCDCNet explicitly incorporates emissions, meteorological influences, and domain-informed constraints to model pollutant formation, transport, and dissipation. By combining graph-based spatial transport modeling, recurrent structures for temporal accumulation, and representation enhancement for local interactions, PCDCNet achieves state-of-the-art (SOTA) performance in 72-hour station-level PM2.5 and O3 forecasting while significantly reducing computational costs. Furthermore, our model is deployed in an online platform, providing free, real-time air quality forecasts, demonstrating its scalability and societal impact. By aligning deep learning with physical consistency, PCDCNet offers a practical and interpretable solution for AQF, enabling informed decision-making for both personal and regulatory applications.
Interpretability of point cloud (PC) models becomes imperative given their deployment in safety-critical scenarios such as autonomous vehicles. We focus on attributing PC model outputs to interpretable critical concepts, defined as meaningful subsets of the input point cloud. To enable human-understandable diagnostics of model failures, an ideal critical subset should be *faithful* (preserving points that causally influence predictions) and *conceptually coherent* (forming semantically meaningful structures that align with human perception). We propose InfoCons, an explanation framework that applies information-theoretic principles to decompose the point cloud into 3D concepts, enabling the examination of their causal effect on model predictions with learnable priors. We evaluate InfoCons on synthetic datasets for classification, comparing it qualitatively and quantitatively with four baselines. We further demonstrate its scalability and flexibility on two real-world datasets and in two applications that utilize critical scores of PC.
Multi-Label Online Continual Learning (MOCL) requires models to learn continuously from endless multi-label data streams, facing complex challenges including persistent catastrophic forgetting, potential missing labels, and uncontrollable imbalanced class distributions. While existing MOCL methods attempt to address these challenges through various techniques, \textit{they all overlook label-specific region identifying and feature learning} - a fundamental solution rooted in multi-label learning but challenging to achieve in the online setting with incremental and partial supervision. To this end, we first leverage the inherent structural information of input data to evaluate and verify the innate localization capability of different pre-trained models. Then, we propose CUTER (CUT-out-and-Experience-Replay), a simple yet versatile strategy that provides fine-grained supervision signals by further identifying, strengthening and cutting out label-specific regions for efficient experience replay. It not only enables models to simultaneously address catastrophic forgetting, missing labels, and class imbalance challenges, but also serves as an orthogonal solution that seamlessly integrates with existing approaches. Extensive experiments on multiple multi-label image benchmarks demonstrate the superiority of our proposed method. The code is available at \href{https://github.com/wxr99/Cut-Replay}{https://github.com/wxr99/Cut-Replay}
Visual Autoregressive (VAR) modeling has garnered significant attention for its innovative next-scale prediction approach, which yields substantial improvements in efficiency, scalability, and zero-shot generalization. Nevertheless, the coarse-to-fine methodology inherent in VAR results in exponential growth of the KV cache during inference, causing considerable memory consumption and computational redundancy. To address these bottlenecks, we introduce ScaleKV, a novel KV cache compression framework tailored for VAR architectures. ScaleKV leverages two critical observations: varying cache demands across transformer layers and distinct attention patterns at different scales. Based on these insights, ScaleKV categorizes transformer layers into two functional groups: drafters and refiners. Drafters exhibit dispersed attention across multiple scales, thereby requiring greater cache capacity. Conversely, refiners focus attention on the current token map to process local details, consequently necessitating substantially reduced cache capacity. ScaleKV optimizes the multi-scale inference pipeline by identifying scale-specific drafters and refiners, facilitating differentiated cache management tailored to each scale. Evaluation on the state-of-the-art text-to-image VAR model family, Infinity, demonstrates that our approach effectively reduces the required KV cache memory to 10% while preserving pixel-level fidelity.
Sketches, probabilistic structures for estimating item frequencies in infinite data streams with limited space, are widely used across various domains. Recent studies have shifted the focus from handcrafted sketches to neural sketches, leveraging memory-augmented neural networks (MANNs) to enhance the streaming compression capabilities and achieve better space-accuracy trade-offs.However, existing neural sketches struggle to scale across different data domains and space budgets due to inflexible MANN configurations. In this paper, we introduce a scalable MANN architecture that brings to life the {\it Lego sketch}, a novel sketch with superior scalability and accuracy. Much like assembling creations with modular Lego bricks, the Lego sketch dynamically coordinates multiple memory bricks to adapt to various space budgets and diverse data domains. Our theoretical analysis guarantees its high scalability and provides the first error bound for neural sketch. Furthermore, extensive experimental evaluations demonstrate that the Lego sketch exhibits superior space-accuracy trade-offs, outperforming existing handcrafted and neural sketches. Our code is available at https://github.com/FFY0/LegoSketch_ICML.
Knowledge Tracing (KT) is a core component of Intelligent Tutoring Systems, modeling learners' knowledge state to predict future performance and provide personalized learning support. Traditional KT models assume that learners' learning abilities remain relatively stable over short periods or change in predictable ways based on prior performance. However, in reality, learners' abilities change irregularly due to factors like cognitive fatigue, motivation, and external stress -- a task introduced, which we refer to as Real-time Learning Pattern Adjustment (RLPA). Existing KT models, when faced with RLPA, lack sufficient adaptability, because they fail to timely account for the dynamic nature of different learners' evolving learning patterns. Current strategies for enhancing adaptability rely on retraining, which leads to significant overfitting and high time overhead issues. To address this, we propose Cuff-KT, comprising a controller and a generator. The controller assigns value scores to learners, while the generator generates personalized parameters for selected learners. Cuff-KT controllably adapts to data changes fast and flexibly without fine-tuning. Experiments on five datasets from different subjects demonstrate that Cuff-KT significantly improves the performance of five KT models with different structures under intra- and inter-learner shifts, with an average relative increase in AUC of 10% and 4%, respectively, at a negligible time cost, effectively tackling RLPA task. Our code and datasets are fully available at https://github.com/zyy-2001/Cuff-KT.
Large language models (LLMs) face significant challenges in ex-ante reasoning, where analysis, inference, or predictions must be made without access to information from future events. Even with explicit prompts enforcing temporal cutoffs, LLMs often generate outputs influenced by internalized knowledge of events beyond the specified cutoff. This paper introduces a novel task and benchmark designed to evaluate the ability of LLMs to reason while adhering to such temporal constraints. The benchmark includes a variety of tasks: stock prediction, Wikipedia event prediction, scientific publication prediction, and Question Answering (QA), designed to assess factual knowledge under temporal cutoff constraints. We use leakage rate to quantify models' reliance on future information beyond cutoff timestamps. Experimental results reveal that LLMs struggle to consistently adhere to temporal cutoffs across common prompting strategies and tasks, demonstrating persistent challenges in ex-ante reasoning. This benchmark provides a potential evaluation framework to advance the development of LLMs' temporal reasoning ability for time-sensitive applications.
Effectively managing missing modalities is a fundamental challenge in real-world multimodal learning scenarios, where data incompleteness often results from systematic collection errors or sensor failures. Sparse Mixture-of-Experts (SMoE) architectures have the potential to naturally handle multimodal data, with individual experts specializing in different modalities. However, existing SMoE approach often lacks proper ability to handle missing modality, leading to performance degradation and poor generalization in real-world applications. We propose Conf-SMoE to introduce a two-stage imputation module to handle the missing modality problem for the SMoE architecture and reveal the insight of expert collapse from theoretical analysis with strong empirical evidence. Inspired by our theoretical analysis, Conf-SMoE propose a novel expert gating mechanism by detaching the softmax routing score to task confidence score w.r.t ground truth. This naturally relieves expert collapse without introducing additional load balance loss function. We show that the insights of expert collapse aligns with other gating mechanism such as Gaussian and Laplacian gate. We also evaluate the proposed method on four different real world dataset with three different experiment settings to conduct comprehensive the analysis of Conf-SMoE on modality fusion and resistance to missing modality.
Large Multimodal Models(LMMs) face notable challenges when encountering multimodal knowledge conflicts, particularly under retrieval-augmented generation(RAG) frameworks where the contextual information from external sources may contradict the model's internal parametric knowledge, leading to unreliable outputs. However, existing benchmarks fail to reflect such realistic conflict scenarios. Most focus solely on intra-memory conflicts, while context-memory and inter-context conflicts remain largely investigated. Furthermore, commonly used factual knowledge-based evaluations are often overlooked, and existing datasets lack a thorough investigation into conflict detection capabilities. To bridge this gap, we propose MMKC-Bench, a benchmark designed to evaluate factual knowledge conflicts in both context-memory and inter-context scenarios. MMKC-Bench encompasses three types of multimodal knowledge conflicts and includes 1,573 knowledge instances and 3,381 images across 23 broad types, collected through automated pipelines with human verification. We evaluate three representative series of LMMs on both model behavior analysis and conflict detection tasks. Our findings show that while current LMMs are capable of recognizing knowledge conflicts, they tend to favor internal parametric knowledge over external evidence. We hope MMKC-Bench will foster further research in multimodal knowledge conflict and enhance the development of multimodal RAG systems. The source code is available at https://github.com/MLLMKCBENCH/MLLMKC.