Daily Papers

In this position paper, we observe that empirical evaluation in Generative AI is at a crisis point since traditional ML evaluation and benchmarking strategies are insufficient to meet the needs of evaluating modern GenAI models and systems. There are many reasons for this, including the fact that these models typically have nearly unbounded input and output spaces, typically do not have a well defined ground truth target, and typically exhibit strong feedback loops and prediction dependence based on context of previous model outputs. On top of these critical issues, we argue that the problems of {\em leakage} and {\em contamination} are in fact the most important and difficult issues to address for GenAI evaluations. Interestingly, the field of AI Competitions has developed effective measures and practices to combat leakage for the purpose of counteracting cheating by bad actors within a competition setting. This makes AI Competitions an especially valuable (but underutilized) resource. Now is time for the field to view AI Competitions as the gold standard for empirical rigor in GenAI evaluation, and to harness and harvest their results with according value.

Concerns about the reproducibility of deep learning research are more prominent than ever, with no clear solution in sight. The relevance of machine learning research can only be improved if we also employ empirical rigor that incorporates reproducibility guidelines, especially so in the medical imaging field. The Medical Imaging with Deep Learning (MIDL) conference has made advancements in this direction by advocating open access, and recently also recommending authors to make their code public - both aspects being adopted by the majority of the conference submissions. This helps the reproducibility of the methods, however, there is currently little or no support for further evaluation of these supplementary material, making them vulnerable to poor quality, which affects the impact of the entire submission. We have evaluated all accepted full paper submissions to MIDL between 2018 and 2022 using established, but slightly adjusted guidelines on reproducibility and the quality of the public repositories. The evaluations show that publishing repositories and using public datasets are becoming more popular, which helps traceability, but the quality of the repositories has not improved over the years, leaving room for improvement in every aspect of designing repositories. Merely 22% of all submissions contain a repository that were deemed repeatable using our evaluations. From the commonly encountered issues during the evaluations, we propose a set of guidelines for machine learning-related research for medical imaging applications, adjusted specifically for future submissions to MIDL.

Evaluations of Deep Reinforcement Learning (DRL) methods are an integral part of scientific progress of the field. Beyond designing DRL methods for general intelligence, designing task-specific methods is becoming increasingly prominent for real-world applications. In these settings, the standard evaluation practice involves using a few instances of Markov Decision Processes (MDPs) to represent the task. However, many tasks induce a large family of MDPs owing to variations in the underlying environment, particularly in real-world contexts. For example, in traffic signal control, variations may stem from intersection geometries and traffic flow levels. The select MDP instances may thus inadvertently cause overfitting, lacking the statistical power to draw conclusions about the method's true performance across the family. In this article, we augment DRL evaluations to consider parameterized families of MDPs. We show that in comparison to evaluating DRL methods on select MDP instances, evaluating the MDP family often yields a substantially different relative ranking of methods, casting doubt on what methods should be considered state-of-the-art. We validate this phenomenon in standard control benchmarks and the real-world application of traffic signal control. At the same time, we show that accurately evaluating on an MDP family is nontrivial. Overall, this work identifies new challenges for empirical rigor in reinforcement learning, especially as the outcomes of DRL trickle into downstream decision-making.

This survey paper offers a comprehensive review of methodologies utilizing machine learning (ML) classification techniques for identifying wafer defects in semiconductor manufacturing. Despite the growing body of research demonstrating the effectiveness of ML in wafer defect identification, there is a noticeable absence of comprehensive reviews on this subject. This survey attempts to fill this void by amalgamating available literature and providing an in-depth analysis of the advantages, limitations, and potential applications of various ML classification algorithms in the realm of wafer defect detection. An innovative taxonomy of methodologies that we present provides a detailed classification of algorithms into more refined categories and techniques. This taxonomy follows a three-tier structure, starting from broad methodology categories and ending with specific techniques. It aids researchers in comprehending the complex relationships between different algorithms and their techniques. We employ a rigorous empirical and experimental evaluation to rank these varying techniques. For the empirical evaluation, we assess techniques based on a set of five criteria. The experimental evaluation ranks the algorithms employing the same techniques, sub-categories, and categories. Also the paper illuminates the future prospects of ML classification techniques for wafer defect identification, underscoring potential advancements and opportunities for further research in this field

Data-driven modeling of fluid dynamics has advanced rapidly with neural PDE solvers, yet a fair and strong benchmark remains fragmented due to the absence of unified PDE datasets and standardized evaluation protocols. Although architectural innovations are abundant, fair assessment is further impeded by the lack of clear disentanglement between spatial, temporal and loss modules. In this paper, we introduce FD-Bench, the first fair, modular, comprehensive and reproducible benchmark for data-driven fluid simulation. FD-Bench systematically evaluates 85 baseline models across 10 representative flow scenarios under a unified experimental setup. It provides four key contributions: (1) a modular design enabling fair comparisons across spatial, temporal, and loss function modules; (2) the first systematic framework for direct comparison with traditional numerical solvers; (3) fine-grained generalization analysis across resolutions, initial conditions, and temporal windows; and (4) a user-friendly, extensible codebase to support future research. Through rigorous empirical studies, FD-Bench establishes the most comprehensive leaderboard to date, resolving long-standing issues in reproducibility and comparability, and laying a foundation for robust evaluation of future data-driven fluid models. The code is open-sourced at https://anonymous.4open.science/r/FD-Bench-15BC.

Large Language Models (LLMs) have demonstrated unprecedented generative capabilities, yet their alignment with human values remains critical for ensuring helpful and harmless deployments. While Reinforcement Learning from Human Feedback (RLHF) has emerged as a powerful paradigm for aligning LLMs with human preferences, its reliance on complex reward modeling introduces inherent trade-offs in computational efficiency and training stability. In this context, Direct Preference Optimization (DPO) has recently gained prominence as a streamlined alternative that directly optimizes LLMs using human preferences, thereby circumventing the need for explicit reward modeling. Owing to its theoretical elegance and computational efficiency, DPO has rapidly attracted substantial research efforts exploring its various implementations and applications. However, this field currently lacks systematic organization and comparative analysis. In this survey, we conduct a comprehensive overview of DPO and introduce a novel taxonomy, categorizing previous works into four key dimensions: data strategy, learning framework, constraint mechanism, and model property. We further present a rigorous empirical analysis of DPO variants across standardized benchmarks. Additionally, we discuss real-world applications, open challenges, and future directions for DPO. This work delivers both a conceptual framework for understanding DPO and practical guidance for practitioners, aiming to advance robust and generalizable alignment paradigms. All collected resources are available and will be continuously updated at https://github.com/liushunyu/awesome-direct-preference-optimization.

While Large Language Models (LLMs) demonstrate impressive reasoning capabilities, growing evidence suggests much of their success stems from memorized answer-reasoning patterns rather than genuine inference. In this work, we investigate a central question: are LLMs primarily anchored to final answers or to the textual pattern of reasoning chains? We propose a five-level answer-visibility prompt framework that systematically manipulates answer cues and probes model behavior through indirect, behavioral analysis. Experiments across state-of-the-art LLMs reveal a strong and consistent reliance on explicit answers. The performance drops by 26.90\% when answer cues are masked, even with complete reasoning chains. These findings suggest that much of the reasoning exhibited by LLMs may reflect post-hoc rationalization rather than true inference, calling into question their inferential depth. Our study uncovers the answer-anchoring phenomenon with rigorous empirical validation and underscores the need for a more nuanced understanding of what constitutes reasoning in LLMs.

The Non-Local Network (NLNet) presents a pioneering approach for capturing long-range dependencies within an image, via aggregating query-specific global context to each query position. However, through a rigorous empirical analysis, we have found that the global contexts modeled by the non-local network are almost the same for different query positions. In this paper, we take advantage of this finding to create a simplified network based on a query-independent formulation, which maintains the accuracy of NLNet but with significantly less computation. We further replace the one-layer transformation function of the non-local block by a two-layer bottleneck, which further reduces the parameter number considerably. The resulting network element, called the global context (GC) block, effectively models global context in a lightweight manner, allowing it to be applied at multiple layers of a backbone network to form a global context network (GCNet). Experiments show that GCNet generally outperforms NLNet on major benchmarks for various recognition tasks. The code and network configurations are available at https://github.com/xvjiarui/GCNet.

The Non-Local Network (NLNet) presents a pioneering approach for capturing long-range dependencies, via aggregating query-specific global context to each query position. However, through a rigorous empirical analysis, we have found that the global contexts modeled by non-local network are almost the same for different query positions within an image. In this paper, we take advantage of this finding to create a simplified network based on a query-independent formulation, which maintains the accuracy of NLNet but with significantly less computation. We further observe that this simplified design shares similar structure with Squeeze-Excitation Network (SENet). Hence we unify them into a three-step general framework for global context modeling. Within the general framework, we design a better instantiation, called the global context (GC) block, which is lightweight and can effectively model the global context. The lightweight property allows us to apply it for multiple layers in a backbone network to construct a global context network (GCNet), which generally outperforms both simplified NLNet and SENet on major benchmarks for various recognition tasks. The code and configurations are released at https://github.com/xvjiarui/GCNet.

A salient characteristic of pre-trained language models (PTLMs) is a remarkable improvement in their generalization capability and emergence of new capabilities with increasing model capacity and pre-training dataset size. Consequently, we are witnessing the development of enormous models pushing the state-of-the-art. It is, however, imperative to realize that this inevitably leads to prohibitively long training times, extortionate computing costs, and a detrimental environmental impact. Significant efforts are underway to make PTLM training more efficient through innovations in model architectures, training pipelines, and loss function design, with scant attention being paid to optimizing the utility of training data. The key question that we ask is whether it is possible to train PTLMs by employing only highly informative subsets of the training data while maintaining downstream performance? Building upon the recent progress in informative data subset selection, we show how we can employ submodular optimization to select highly representative subsets of the training corpora and demonstrate that the proposed framework can be applied to efficiently train multiple PTLMs (BERT, BioBERT, GPT-2) using only a fraction of data. Further, we perform a rigorous empirical evaluation to show that the resulting models achieve up to sim99% of the performance of the fully-trained models. We made our framework publicly available at https://github.com/Efficient-AI/ingenious.

Large Language Models (LLMs) have significantly aided developers by generating or assisting in code writing, enhancing productivity across various tasks. While identifying incorrect code is often straightforward, detecting vulnerabilities in functionally correct code is more challenging, especially for developers with limited security knowledge, which poses considerable security risks of using LLM-generated code and underscores the need for robust evaluation benchmarks that assess both functional correctness and security. Current benchmarks like CyberSecEval and SecurityEval attempt to solve it but are hindered by unclear and impractical specifications, failing to assess both functionality and security accurately. To tackle these deficiencies, we introduce CWEval, a novel outcome-driven evaluation framework designed to enhance the evaluation of secure code generation by LLMs. This framework not only assesses code functionality but also its security simultaneously with high-quality task specifications and outcome-driven test oracles which provides high accuracy. Coupled with CWEval-bench, a multilingual, security-critical coding benchmark, CWEval provides a rigorous empirical security evaluation on LLM-generated code, overcoming previous benchmarks' shortcomings. Through our evaluations, CWEval reveals a notable portion of functional but insecure code produced by LLMs, and shows a serious inaccuracy of previous evaluations, ultimately contributing significantly to the field of secure code generation. We open-source our artifact at: https://github.com/Co1lin/CWEval .

We study how multi-head softmax attention models are trained to perform in-context learning on linear data. Through extensive empirical experiments and rigorous theoretical analysis, we demystify the emergence of elegant attention patterns: a diagonal and homogeneous pattern in the key-query (KQ) weights, and a last-entry-only and zero-sum pattern in the output-value (OV) weights. Remarkably, these patterns consistently appear from gradient-based training starting from random initialization. Our analysis reveals that such emergent structures enable multi-head attention to approximately implement a debiased gradient descent predictor -- one that outperforms single-head attention and nearly achieves Bayesian optimality up to proportional factor. Furthermore, compared to linear transformers, the softmax attention readily generalizes to sequences longer than those seen during training. We also extend our study to scenarios with non-isotropic covariates and multi-task linear regression. In the former, multi-head attention learns to implement a form of pre-conditioned gradient descent. In the latter, we uncover an intriguing regime where the interplay between head number and task number triggers a superposition phenomenon that efficiently resolves multi-task in-context learning. Our results reveal that in-context learning ability emerges from the trained transformer as an aggregated effect of its architecture and the underlying data distribution, paving the way for deeper understanding and broader applications of in-context learning.

In this paper, we propose a dimensionless anomaly detection method for multivariate streams. Our method is independent of the unit of measurement for the different stream channels, therefore dimensionless. We first propose the variance norm, a generalisation of Mahalanobis distance to handle infinite-dimensional feature space and singular empirical covariance matrix rigorously. We then combine the variance norm with the path signature, an infinite collection of iterated integrals that provide global features of streams, to propose SigMahaKNN, a method for anomaly detection on (multivariate) streams. We show that SigMahaKNN is invariant to stream reparametrisation, stream concatenation and has a graded discrimination power depending on the truncation level of the path signature. We implement SigMahaKNN as an open-source software, and perform extensive numerical experiments, showing significantly improved anomaly detection on streams compared to isolation forest and local outlier factors in applications ranging from language analysis, hand-writing analysis, ship movement paths analysis and univariate time-series analysis.

The Qwen series has emerged as a leading family of open-source Large Language Models (LLMs), demonstrating remarkable capabilities in natural language understanding tasks. With the recent release of Qwen3, which exhibits superior performance across diverse benchmarks, there is growing interest in deploying these models efficiently in resource-constrained environments. Low-bit quantization presents a promising solution, yet its impact on Qwen3's performance remains underexplored. This study conducts a systematic evaluation of Qwen3's robustness under various quantization settings, aiming to uncover both opportunities and challenges in compressing this state-of-the-art model. We rigorously assess 5 existing classic post-training quantization techniques applied to Qwen3, spanning bit-widths from 1 to 8 bits, and evaluate their effectiveness across multiple datasets. Our findings reveal that while Qwen3 maintains competitive performance at moderate bit-widths, it experiences notable degradation in linguistic tasks under ultra-low precision, underscoring the persistent hurdles in LLM compression. These results emphasize the need for further research to mitigate performance loss in extreme quantization scenarios. We anticipate that this empirical analysis will provide actionable insights for advancing quantization methods tailored to Qwen3 and future LLMs, ultimately enhancing their practicality without compromising accuracy. Our project is released on https://github.com/Efficient-ML/Qwen3-Quantization and https://huggingface.co/collections/Efficient-ML/qwen3-quantization-68164450decb1c868788cb2b.

This paper establishes a mathematical foundation for the Adam optimizer, elucidating its connection to natural gradient descent through Riemannian and information geometry. We rigorously analyze the diagonal empirical Fisher information matrix (FIM) in Adam, clarifying all detailed approximations and advocating for the use of log probability functions as loss, which should be based on discrete distributions, due to the limitations of empirical FIM. Our analysis uncovers flaws in the original Adam algorithm, leading to proposed corrections such as enhanced momentum calculations, adjusted bias corrections, and gradient clipping. We refine the weight decay term based on our theoretical framework. Our modified algorithm, Fisher Adam (FAdam), demonstrates superior performance across diverse domains including LLM, ASR, and VQ-VAE, achieving state-of-the-art results in ASR.

In the rapidly evolving field of Explainable Natural Language Processing (NLP), textual explanations, i.e., human-like rationales, are pivotal for explaining model predictions and enriching datasets with interpretable labels. Traditional approaches rely on human annotation, which is costly, labor-intensive, and impedes scalability. In this work, we present an automated framework that leverages multiple state-of-the-art large language models (LLMs) to generate high-quality textual explanations. We rigorously assess the quality of these LLM-generated explanations using a comprehensive suite of Natural Language Generation (NLG) metrics. Furthermore, we investigate the downstream impact of these explanations on the performance of pre-trained language models (PLMs) and LLMs across natural language inference tasks on two diverse benchmark datasets. Our experiments demonstrate that automated explanations exhibit highly competitive effectiveness compared to human-annotated explanations in improving model performance. Our findings underscore a promising avenue for scalable, automated LLM-based textual explanation generation for extending NLP datasets and enhancing model performance.

This paper develops a comprehensive theoretical framework that imports concepts from stochastic thermodynamics to model price impact and characterize the feasibility of round-trip arbitrage in financial markets. A trading cycle is treated as a non-equilibrium thermodynamic process, where price impact represents dissipative work and market noise plays the role of thermal fluctuations. The paper proves a Financial Second Law: under general convex impact functionals, any round-trip trading strategy yields non-positive expected profit. This structural constraint is complemented by a fluctuation theorem that bounds the probability of profitable cycles in terms of dissipated work and market volatility. The framework introduces a statistical ensemble of trading strategies governed by a Gibbs measure, leading to a free energy decomposition that connects expected cost, strategy entropy, and a market temperature parameter. The framework provides rigorous, testable inequalities linking microstructural impact to macroscopic no-arbitrage conditions, offering a novel physics-inspired perspective on market efficiency. The paper derives explicit analytical results for prototypical trading strategies and discusses empirical validation protocols.

Recently, Agentic AI has become an increasingly popular research field. However, we argue that current agent research practices lack standardization and scientific rigor, making it hard to conduct fair comparisons among methods. As a result, it is still unclear how different design choices in agent frameworks affect effectiveness, and measuring their progress remains challenging. In this work, we conduct a systematic empirical study on GAIA benchmark and BrowseComp to examine the impact of popular design choices in key agent components in a fair and rigorous manner. We find that the lack of a standard evaluation protocol makes previous works, even open-sourced ones, non-reproducible, with significant variance between random runs. Therefore, we introduce a more robust evaluation protocol to stabilize comparisons. Our study reveals which components and designs are crucial for effective agents, while others are redundant, despite seeming logical. Based on our findings, we build and open-source OAgents, a new foundation agent framework that achieves state-of-the-art performance among open-source projects. OAgents offers a modular design for various agent components, promoting future research in Agentic AI.

Large language models (LLMs) can respond to human language queries and have shown powerful potential applications in network operations (NetOps). Thanks to the large amount of commonsense knowledge inherent, LLMs achieve much better inference accuracy than traditional models and emerge with strong abilities in generalization, reasoning, and code generation. These abilities may have a crucial boost to automated and intelligent NetOps. However, it remains under-explored how well LLMs perform in various NetOps tasks. In this work, we make a systematic assessment of the capabilities, strengths, and limitations of selected LLMs in the field of NetOps. The evaluation is conducted on a collection of 5,732 questions about NetOps, encompassing 26 publicly available general-domain LLMs, including ChatGPT, LLaMA, Falcon, etc. We also finetune some of these LLMs with our collected NetOps corpus and evaluate the resulting models. The evaluation method follows the widely adopted benchmarks for general-domain LLMs, combined with Chain-of-Thought Prompts and Retrieval-Augmented Generation. The results show that only GPT-4 achieves high accuracy equivalent to passing the NetOps certification exam for humans, while all the other LLMs have much lower accuracy. However, some open models like LLaMA 2 still demonstrate significant potential. Furthermore, we evaluate the impact of factors such as model parameters, prompt engineering, instruction fine-tuning etc. This work shall be treated as the initial effort to systematic evaluation of LLMs in NetOps, and a more rigorous study is required for production use. The evaluation code and dataset will be released to benefit future research.

Expert feedback lays the foundation of rigorous research. However, the rapid growth of scholarly production and intricate knowledge specialization challenge the conventional scientific feedback mechanisms. High-quality peer reviews are increasingly difficult to obtain. Researchers who are more junior or from under-resourced settings have especially hard times getting timely feedback. With the breakthrough of large language models (LLM) such as GPT-4, there is growing interest in using LLMs to generate scientific feedback on research manuscripts. However, the utility of LLM-generated feedback has not been systematically studied. To address this gap, we created an automated pipeline using GPT-4 to provide comments on the full PDFs of scientific papers. We evaluated the quality of GPT-4's feedback through two large-scale studies. We first quantitatively compared GPT-4's generated feedback with human peer reviewer feedback in 15 Nature family journals (3,096 papers in total) and the ICLR machine learning conference (1,709 papers). The overlap in the points raised by GPT-4 and by human reviewers (average overlap 30.85% for Nature journals, 39.23% for ICLR) is comparable to the overlap between two human reviewers (average overlap 28.58% for Nature journals, 35.25% for ICLR). The overlap between GPT-4 and human reviewers is larger for the weaker papers. We then conducted a prospective user study with 308 researchers from 110 US institutions in the field of AI and computational biology to understand how researchers perceive feedback generated by our GPT-4 system on their own papers. Overall, more than half (57.4%) of the users found GPT-4 generated feedback helpful/very helpful and 82.4% found it more beneficial than feedback from at least some human reviewers. While our findings show that LLM-generated feedback can help researchers, we also identify several limitations.

The ability of Large Language Models (LLMs) to mimic human behavior triggered a plethora of computational social science research, assuming that empirical studies of humans can be conducted with AI agents instead. Since there have been conflicting research findings on whether and when this hypothesis holds, there is a need to better understand the differences in their experimental designs. We focus on replicating the behavior of social network users with the use of LLMs for the analysis of communication on social networks. First, we provide a formal framework for the simulation of social networks, before focusing on the sub-task of imitating user communication. We empirically test different approaches to imitate user behavior on X in English and German. Our findings suggest that social simulations should be validated by their empirical realism measured in the setting in which the simulation components were fitted. With this paper, we argue for more rigor when applying generative-agent-based modeling for social simulation.

Given a labeled training set and a collection of unlabeled data, the goal of active learning (AL) is to identify the best unlabeled points to label. In this comprehensive study, we analyze the performance of a variety of AL algorithms on deep neural networks trained on 69 real-world tabular classification datasets from the OpenML-CC18 benchmark. We consider different data regimes and the effect of self-supervised model pre-training. Surprisingly, we find that the classical margin sampling technique matches or outperforms all others, including current state-of-art, in a wide range of experimental settings. To researchers, we hope to encourage rigorous benchmarking against margin, and to practitioners facing tabular data labeling constraints that hyper-parameter-free margin may often be all they need.

Repository-level code generation remains challenging due to complex code dependencies and the limitations of large language models (LLMs) in processing long contexts. While retrieval-augmented generation (RAG) frameworks are widely adopted, the effectiveness of different retrieved information sources-contextual code, APIs, and similar snippets-has not been rigorously analyzed. Through an empirical study on two benchmarks, we demonstrate that in-context code and potential API information significantly enhance LLM performance, whereas retrieved similar code often introduces noise, degrading results by up to 15%. Based on the preliminary results, we propose AllianceCoder, a novel context-integrated method that employs chain-of-thought prompting to decompose user queries into implementation steps and retrieves APIs via semantic description matching. Through extensive experiments on CoderEval and RepoExec, AllianceCoder achieves state-of-the-art performance, improving Pass@1 by up to 20% over existing approaches.

We introduce Sigma, an efficient large language model specialized for the system domain, empowered by a novel architecture including DiffQKV attention, and pre-trained on our meticulously collected system domain data. DiffQKV attention significantly enhances the inference efficiency of Sigma by optimizing the Query (Q), Key (K), and Value (V) components in the attention mechanism differentially, based on their varying impacts on the model performance and efficiency indicators. Specifically, we (1) conduct extensive experiments that demonstrate the model's varying sensitivity to the compression of K and V components, leading to the development of differentially compressed KV, and (2) propose augmented Q to expand the Q head dimension, which enhances the model's representation capacity with minimal impacts on the inference speed. Rigorous theoretical and empirical analyses reveal that DiffQKV attention significantly enhances efficiency, achieving up to a 33.36% improvement in inference speed over the conventional grouped-query attention (GQA) in long-context scenarios. We pre-train Sigma on 6T tokens from various sources, including 19.5B system domain data that we carefully collect and 1T tokens of synthesized and rewritten data. In general domains, Sigma achieves comparable performance to other state-of-arts models. In the system domain, we introduce the first comprehensive benchmark AIMicius, where Sigma demonstrates remarkable performance across all tasks, significantly outperforming GPT-4 with an absolute improvement up to 52.5%.

Computing the optimal transport distance between statistical distributions is a fundamental task in machine learning. One remarkable recent advancement is entropic regularization and the Sinkhorn algorithm, which utilizes only matrix scaling and guarantees an approximated solution with near-linear runtime. Despite the success of the Sinkhorn algorithm, its runtime may still be slow due to the potentially large number of iterations needed for convergence. To achieve possibly super-exponential convergence, we present Sinkhorn-Newton-Sparse (SNS), an extension to the Sinkhorn algorithm, by introducing early stopping for the matrix scaling steps and a second stage featuring a Newton-type subroutine. Adopting the variational viewpoint that the Sinkhorn algorithm maximizes a concave Lyapunov potential, we offer the insight that the Hessian matrix of the potential function is approximately sparse. Sparsification of the Hessian results in a fast O(n^2) per-iteration complexity, the same as the Sinkhorn algorithm. In terms of total iteration count, we observe that the SNS algorithm converges orders of magnitude faster across a wide range of practical cases, including optimal transportation between empirical distributions and calculating the Wasserstein W_1, W_2 distance of discretized densities. The empirical performance is corroborated by a rigorous bound on the approximate sparsity of the Hessian matrix.

Mixture-of-Experts (MoE) architectures within Large Reasoning Models (LRMs) have achieved impressive reasoning capabilities by selectively activating experts to facilitate structured cognitive processes. Despite notable advances, existing reasoning models often suffer from cognitive inefficiencies like overthinking and underthinking. To address these limitations, we introduce a novel inference-time steering methodology called Reinforcing Cognitive Experts (RICE), designed to improve reasoning performance without additional training or complex heuristics. Leveraging normalized Pointwise Mutual Information (nPMI), we systematically identify specialized experts, termed ''cognitive experts'' that orchestrate meta-level reasoning operations characterized by tokens like ''<think>''. Empirical evaluations with leading MoE-based LRMs (DeepSeek-R1 and Qwen3-235B) on rigorous quantitative and scientific reasoning benchmarks demonstrate noticeable and consistent improvements in reasoning accuracy, cognitive efficiency, and cross-domain generalization. Crucially, our lightweight approach substantially outperforms prevalent reasoning-steering techniques, such as prompt design and decoding constraints, while preserving the model's general instruction-following skills. These results highlight reinforcing cognitive experts as a promising, practical, and interpretable direction to enhance cognitive efficiency within advanced reasoning models.

Multimodal large language models (MLLMs) have shown great potential in perception and interpretation tasks, but their capabilities in predictive reasoning remain under-explored. To address this gap, we introduce a novel benchmark that assesses the predictive reasoning capabilities of MLLMs across diverse scenarios. Our benchmark targets three important domains: abstract pattern reasoning, human activity prediction, and physical interaction prediction. We further develop three evaluation methods powered by large language model to robustly quantify a model's performance in predicting and reasoning the future based on multi-visual context. Empirical experiments confirm the soundness of the proposed benchmark and evaluation methods via rigorous testing and reveal pros and cons of current popular MLLMs in the task of predictive reasoning. Lastly, our proposed benchmark provides a standardized evaluation framework for MLLMs and can facilitate the development of more advanced models that can reason and predict over complex long sequence of multimodal input.

In this paper, we investigate the behavior of gradient descent algorithms in physics-informed machine learning methods like PINNs, which minimize residuals connected to partial differential equations (PDEs). Our key result is that the difficulty in training these models is closely related to the conditioning of a specific differential operator. This operator, in turn, is associated to the Hermitian square of the differential operator of the underlying PDE. If this operator is ill-conditioned, it results in slow or infeasible training. Therefore, preconditioning this operator is crucial. We employ both rigorous mathematical analysis and empirical evaluations to investigate various strategies, explaining how they better condition this critical operator, and consequently improve training.

We introduce the concept of scalable neural network kernels (SNNKs), the replacements of regular feedforward layers (FFLs), capable of approximating the latter, but with favorable computational properties. SNNKs effectively disentangle the inputs from the parameters of the neural network in the FFL, only to connect them in the final computation via the dot-product kernel. They are also strictly more expressive, as allowing to model complicated relationships beyond the functions of the dot-products of parameter-input vectors. We also introduce the neural network bundling process that applies SNNKs to compactify deep neural network architectures, resulting in additional compression gains. In its extreme version, it leads to the fully bundled network whose optimal parameters can be expressed via explicit formulae for several loss functions (e.g. mean squared error), opening a possibility to bypass backpropagation. As a by-product of our analysis, we introduce the mechanism of the universal random features (or URFs), applied to instantiate several SNNK variants, and interesting on its own in the context of scalable kernel methods. We provide rigorous theoretical analysis of all these concepts as well as an extensive empirical evaluation, ranging from point-wise kernel estimation to Transformers' fine-tuning with novel adapter layers inspired by SNNKs. Our mechanism provides up to 5x reduction in the number of trainable parameters, while maintaining competitive accuracy.

We rigorously study the joint evolution of training dynamics via stochastic gradient descent (SGD) and the spectra of empirical Hessian and gradient matrices. We prove that in two canonical classification tasks for multi-class high-dimensional mixtures and either 1 or 2-layer neural networks, the SGD trajectory rapidly aligns with emerging low-rank outlier eigenspaces of the Hessian and gradient matrices. Moreover, in multi-layer settings this alignment occurs per layer, with the final layer's outlier eigenspace evolving over the course of training, and exhibiting rank deficiency when the SGD converges to sub-optimal classifiers. This establishes some of the rich predictions that have arisen from extensive numerical studies in the last decade about the spectra of Hessian and information matrices over the course of training in overparametrized networks.

Conformal prediction is emerging as a popular paradigm for providing rigorous uncertainty quantification in machine learning since it can be easily applied as a post-processing step to already trained models. In this paper, we extend conformal prediction to the federated learning setting. The main challenge we face is data heterogeneity across the clients - this violates the fundamental tenet of exchangeability required for conformal prediction. We propose a weaker notion of partial exchangeability, better suited to the FL setting, and use it to develop the Federated Conformal Prediction (FCP) framework. We show FCP enjoys rigorous theoretical guarantees and excellent empirical performance on several computer vision and medical imaging datasets. Our results demonstrate a practical approach to incorporating meaningful uncertainty quantification in distributed and heterogeneous environments. We provide code used in our experiments https://github.com/clu5/federated-conformal.

Time series forecasting (TSF) remains a challenging and largely unsolved problem in machine learning, despite significant recent efforts leveraging Large Language Models (LLMs), which predominantly rely on Transformer architectures. Empirical evidence consistently shows that even powerful Transformers often fail to outperform much simpler models, e.g., linear models, on TSF tasks; however, a rigorous theoretical understanding of this phenomenon remains limited. In this paper, we provide a theoretical analysis of Transformers' limitations for TSF through the lens of In-Context Learning (ICL) theory. Specifically, under AR(p) data, we establish that: (1) Linear Self-Attention (LSA) models cannot achieve lower expected MSE than classical linear models for in-context forecasting; (2) as the context length approaches to infinity, LSA asymptotically recovers the optimal linear predictor; and (3) under Chain-of-Thought (CoT) style inference, predictions collapse to the mean exponentially. We empirically validate these findings through carefully designed experiments. Our theory not only sheds light on several previously underexplored phenomena but also offers practical insights for designing more effective forecasting architectures. We hope our work encourages the broader research community to revisit the fundamental theoretical limitations of TSF and to critically evaluate the direct application of increasingly sophisticated architectures without deeper scrutiny.

Unsupervised pretraining, which learns a useful representation using a large amount of unlabeled data to facilitate the learning of downstream tasks, is a critical component of modern large-scale machine learning systems. Despite its tremendous empirical success, the rigorous theoretical understanding of why unsupervised pretraining generally helps remains rather limited -- most existing results are restricted to particular methods or approaches for unsupervised pretraining with specialized structural assumptions. This paper studies a generic framework, where the unsupervised representation learning task is specified by an abstract class of latent variable models Phi and the downstream task is specified by a class of prediction functions Psi. We consider a natural approach of using Maximum Likelihood Estimation (MLE) for unsupervised pretraining and Empirical Risk Minimization (ERM) for learning downstream tasks. We prove that, under a mild ''informative'' condition, our algorithm achieves an excess risk of mathcal{O}(mathcal{C_Phi/m} + mathcal{C_Psi/n}) for downstream tasks, where C_Phi, C_Psi are complexity measures of function classes Phi, Psi, and m, n are the number of unlabeled and labeled data respectively. Comparing to the baseline of mathcal{O}(mathcal{C_{Phi circ Psi}/n}) achieved by performing supervised learning using only the labeled data, our result rigorously shows the benefit of unsupervised pretraining when m gg n and C_{Phicirc Psi} > C_Psi. This paper further shows that our generic framework covers a wide range of approaches for unsupervised pretraining, including factor models, Gaussian mixture models, and contrastive learning.

Safety performance evaluation is critical for developing and deploying connected and automated vehicles (CAVs). One prevailing way is to design testing scenarios using prior knowledge of CAVs, test CAVs in these scenarios, and then evaluate their safety performances. However, significant differences between CAVs and prior knowledge could severely reduce the evaluation efficiency. Towards addressing this issue, most existing studies focus on the adaptive design of testing scenarios during the CAV testing process, but so far they cannot be applied to high-dimensional scenarios. In this paper, we focus on the adaptive safety performance evaluation by leveraging the testing results, after the CAV testing process. It can significantly improve the evaluation efficiency and be applied to high-dimensional scenarios. Specifically, instead of directly evaluating the unknown quantity (e.g., crash rates) of CAV safety performances, we evaluate the differences between the unknown quantity and known quantity (i.e., control variates). By leveraging the testing results, the control variates could be well designed and optimized such that the differences are close to zero, so the evaluation variance could be dramatically reduced for different CAVs. To handle the high-dimensional scenarios, we propose the sparse control variates method, where the control variates are designed only for the sparse and critical variables of scenarios. According to the number of critical variables in each scenario, the control variates are stratified into strata and optimized within each stratum using multiple linear regression techniques. We justify the proposed method's effectiveness by rigorous theoretical analysis and empirical study of high-dimensional overtaking scenarios.

In semi-decentralized federated learning, devices primarily rely on device-to-device communication but occasionally interact with a central server. Periodically, a sampled subset of devices uploads their local models to the server, which computes an aggregate model. The server can then either (i) share this aggregate model only with the sampled clients (sampled-to-sampled, S2S) or (ii) broadcast it to all clients (sampled-to-all, S2A). Despite their practical significance, a rigorous theoretical and empirical comparison of these two strategies remains absent. We address this gap by analyzing S2S and S2A within a unified convergence framework that accounts for key system parameters: sampling rate, server aggregation frequency, and network connectivity. Our results, both analytical and experimental, reveal distinct regimes where one strategy outperforms the other, depending primarily on the degree of data heterogeneity across devices. These insights lead to concrete design guidelines for practical semi-decentralized FL deployments.

Hamiltonian Monte Carlo has proven a remarkable empirical success, but only recently have we begun to develop a rigorous understanding of why it performs so well on difficult problems and how it is best applied in practice. Unfortunately, that understanding is confined within the mathematics of differential geometry which has limited its dissemination, especially to the applied communities for which it is particularly important. In this review I provide a comprehensive conceptual account of these theoretical foundations, focusing on developing a principled intuition behind the method and its optimal implementations rather of any exhaustive rigor. Whether a practitioner or a statistician, the dedicated reader will acquire a solid grasp of how Hamiltonian Monte Carlo works, when it succeeds, and, perhaps most importantly, when it fails.

Test-Time Adaptation (TTA) has recently emerged as a promising approach for tackling the robustness challenge under distribution shifts. However, the lack of consistent settings and systematic studies in prior literature hinders thorough assessments of existing methods. To address this issue, we present TTAB, a test-time adaptation benchmark that encompasses ten state-of-the-art algorithms, a diverse array of distribution shifts, and two evaluation protocols. Through extensive experiments, our benchmark reveals three common pitfalls in prior efforts. First, selecting appropriate hyper-parameters, especially for model selection, is exceedingly difficult due to online batch dependency. Second, the effectiveness of TTA varies greatly depending on the quality and properties of the model being adapted. Third, even under optimal algorithmic conditions, none of the existing methods are capable of addressing all common types of distribution shifts. Our findings underscore the need for future research in the field to conduct rigorous evaluations on a broader set of models and shifts, and to re-examine the assumptions behind the empirical success of TTA. Our code is available at https://github.com/lins-lab/ttab.

Reasoning models represented by the Deepseek-R1-Distill series have been widely adopted by the open-source community due to their strong performance in mathematics, science, programming, and other domains. However, our study reveals that their benchmark evaluation results are subject to significant fluctuations caused by various factors. Subtle differences in evaluation conditions can lead to substantial variations in results. Similar phenomena are observed in other open-source inference models fine-tuned based on the Deepseek-R1-Distill series, as well as in the QwQ-32B model, making their claimed performance improvements difficult to reproduce reliably. Therefore, we advocate for the establishment of a more rigorous paradigm for model performance evaluation and present our empirical assessments of the Deepseek-R1-Distill series models.