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General Machine Learning · Causality

Ilker Demirel, Zeshan Hussain, Piersilvio De Bartolomeis, David Sontag

Observational studies are a key resource for causal inference but are often affected by systematic biases. Prior work has focused mainly on detecting these biases, via sensitivity analyses and comparisons with randomized controlled trials, or mitigating them through debiasing techniques. However, there remains a lack of methodology for uncovering the underlying mechanisms driving these biases, *e.g.*, whether due to hidden confounding or selection of participants. In this work, we show that the relationship between bias magnitude and the predictive performance of nuisance function estimators (in the observational study) can help distinguish among common sources of bias. We validate our methodology through extensive synthetic experiments and a real-world case study, demonstrating its effectiveness in revealing the mechanisms behind observed biases. Our framework offers a new lens for understanding and characterizing bias in observational studies, with practical implications for improving causal inference.

General Machine Learning · Methodology

CHAO WANG, Luca Nepote, Giulio Franzese, Pietro Michiardi

Trajectory Inference (TI) seeks to reconstruct latent dynamical processes from snapshot data, which consist of independent samples from time-indexed marginals of an underlying stochastic system. In applications such as single-cell genomics, destructive measurements preclude direct observation of trajectories, making the induced distribution over paths fundamentally ill-posed given finitely many marginals. However, despite extensive work on modeling approaches, little attention has been paid to evaluating the inferred object itself, namely, a probability measure over trajectories. Since path-space laws are not identifiable from snapshot data, evaluation protocols based on predictive accuracy at held-out marginals provide only limited information and fail to constrain trajectory-level behavior. We introduce a general framework for estimating the Kullback–Leibler divergence (KL) between probability measures on function space: we obtain a tractable estimator that can be approximated from data, is practical, and scales to realistic problem sizes (number and size of snapshot data). We apply this framework to a systematic empirical study of trajectory inference methods on synthetic and real datasets. We show that current evaluation metrics yield inconsistent assessments, whereas path-space KL provides a coherent comparison that reveals discrepancies in inferred dynamics, particularly in regions with sparse or missing data. These results support the use of functional KL as a principled criterion for evaluating TI methods under partial observability.

Probabilistic Methods · Monte Carlo and Sampling Methods

James Cuin, Davide Carbone, Yanbo Tang, O. Akyildiz

The problem of optimising functions with intractable gradients frequently arise in machine learning and statistics, ranging from maximum marginal likelihood estimation procedures to fine-tuning of generative models. Stochastic approximation methods for this class of problems typically require inner sampling loops to obtain (biased) stochastic gradient estimates, which rapidly becomes computationally expensive. In this work, we develop sequential Monte Carlo (SMC) samplers for optimisation of functions with intractable gradients. Our approach replaces expensive inner sampling methods with efficient SMC approximations, which can result in significant computational gains. We establish convergence results for the basic recursions defined by our methodology which SMC samplers approximate. We demonstrate the effectiveness of our approach on the reward-tuning of energy-based models within various settings.

Applications · Health / Medicine

Jun Li, ZIWEI QIN

Semi-supervised learning has become a dominant paradigm for reducing annotation costs. However, we argue that the current progress is clouded by a dual problem of overconfidence. Algorithmically, prevailing pseudo-labeling frameworks often conflate prediction confidence with uncertainty, leading to severe confirmation bias and poorly calibrated models. Methodologically, since multiple benchmark datasets lack validation sets, some studies repurpose test sets as validation sets, leading to inflated results. Subsequent methods, compelled to employ the same strategy to surpass reported SOTA, trigger an arms race of overfitting. Exciting numerical gains may reflect test overfitting rather than genuine progress. Thus, we propose TCSeg, a tri-space calibrated segmentation framework founded on a principled dual-axis reliability assessment engine. It explicitly decouples confidence from uncertainty and uses this signal to detect and correct confirmation bias across feature, probability, and image spaces in a collaborative manner. Across three benchmarks, TCSeg delivers consistently strong performance at both the best and final checkpoints, and we report results under a multi-run protocol to reset the benchmark with a more realistic perspective. Core code is available: https://github.com/BubbleDirk/temporary_anonymous_tcseg.

General Machine Learning · Evaluation

Ivory Yang, Soroush Vosoughi

As endangered languages disappear, Machine Learning (ML) increasingly frames their revitalization as a problem of scale, emphasizing more data, larger models, and broader coverage. We posit that scale is not the limiting constraint in endangered language revitalization, and that progress lies in methodological and evaluative reorientation. Evidence from Language Identification (LID), Optical Character Recognition (OCR), and synthetic data generation shows that benchmark-driven scaling produces brittle or culturally misaligned outcomes, as evaluation and modeling lack epistemic fit. Advancement in this domain lies in rethinking methodology, by grounding evaluation in cultural fidelity, community trust, and situated use rather than abstract accuracy. The revitalization of endangered languages is not about the universality of success, but the specificity of care afforded to each language and community.

Zixuan Ke, Yifei Ming, Austin Xu, Ryan Chin, Xuan-Phi Nguyen, Prathyusha Jwalapuram, Jiayu Wang, Semih Yavuz, Caiming Xiong, Shafiq Joty

While multi-agent systems (MAS) promise elevated intelligence through coordination of agents, current approaches to automatic MAS design under-deliver. Such shortcomings stem from two key factors: (1) methodological complexity – agent orchestration is performed using sequential, code-level execution that limits global system-level holistic reasoning and scales poorly with agent complexity – and (2) efficacy uncertainty – MAS are deployed without understanding if there are tangible benefits compared to single-agent systems (SAS). We propose MASOrchestra, a training-time framework that formulates MAS orchestration as a function-calling reinforcement learning problem with holistic orchestration, generating an entire MAS at once. In MAS-Orchestra, complex, goal-oriented subagents are abstracted as callable functions, enabling global reasoning over system structure while hiding internal execution details. To rigorously study when and why MAS are beneficial, we introduce MASBENCH, a controlled benchmark that characterizes tasks along five axes: Depth, Horizon, Breadth, Parallel, and Robustness. Our analysis reveals that MAS gains depend critically on task structure, verification protocols, and the capabilities of both orchestrator and subagents, rather than holding universally. Guided by these insights, MAS-Orchestra achieves consistent improvements on public benchmarks including mathematical reasoning, multi-hop QA, and search-based QA, while achieving more than 10× efficiency over strong baselines. Together, MAS-Orchestra and MASBENCH enable better training and understanding of MAS in the pursuit of multi-agent intelligence.

Deep Learning · Graph Neural Networks

Mridul Gupta, Samyak Jain, Vansh Ramani, HARIPRASAD KODAMANA, Sayan Ranu

Graph Neural Networks (GNNs) are powerful tools for learning from graph-structured data, but their scalability is increasingly strained by the size of real-world graphs in domains like recommender systems, fraud detection, and molecular biology. Graph condensation—the task of generating a smaller synthetic graph that retains the performance of models trained on the original—has emerged as a promising solution. However, the dominant approach of gradient matching introduces a fundamental contradiction: it requires training on the full dataset to create the compressed version, thereby undermining the goal of efficiency. Worse still, these methods suffer from high computational overhead, poor generalization across GNN architectures, and brittle reliance on specific model configurations. Equally concerning is the community's reliance on misleading evaluation protocols such as node compression ratios, which fail to reflect true resource savings, condensation overhead, and illusory application to neural architecture search. These shortcomings are not incidental—they are systemic, and they obstruct meaningful progress. In this position paper, we argue that graph condensation, in its current form, needs a reset. We call for moving beyond full-dataset training and model-dependent design, and instead advocate for methods that are lightweight, architecture-agnostic, and practically deployable. By identifying key methodological flaws and outlining concrete research directions, we aim to reorient the field toward approaches that deliver on the true promise of condensation: efficient, generalizable, and usable GNN training at scale.

Applications · Time Series

ShaoChen He, Zirui Zhuang, Haifeng Sun, Xiaoyuan Fu, Qi Qi, Lei Zhang, Jianxin Liao, Jingyu Wang

Existing machine learning models for network simulation excel at predicting average performance but, due to their reliance on mean squared error, systematically fail to capture the critical tail-latency and jitter that define modern network stability. This 'tail-blindness' renders them unreliable for latency-sensitive systems. We bridge this gap by introducing Accurate Neural Architecture Search (ANAS), a paradigm that automates the discovery of architectures for high-precision, distribution-aware network simulation. ANAS corrects the evaluation inaccuracies of weight-sharing NAS via a similarity-constrained search, employs a hybrid search space to model complex traffic, and uses a Wasserstein loss to optimize for the entire delay distribution, not just its mean. Empirically, the ANAS-discovered architecture is holistically superior: it reduces overall validation loss by 25.8\% compared to DeepQueueNet, demonstrating strong average-case performance, while simultaneously excelling at tail-sensitive metrics by lowering the normalized Wasserstein distance ($W_n$) by up to 69.8\%. This confirms its ability to faithfully model a comprehensive performance spectrum, encompassing both average and critical tail behaviors. The ANAS framework provides a practical methodology for automatically creating high-fidelity model of network devices, enabling more reliable validation of next-generation network protocols and algorithms.

Deep Learning · Large Language Models

Jianhui Chen, Yuzhang Luo, Liangming Pan

Mechanistic Interpretability has successfully identified functional circuits in Large Language Models (LLMs), yet their causal origins in the training data remain poorly understood. We bridge this gap by introducing **Mechanistic Data Attribution (MDA)**, a scalable framework that traces the formation of specific interpretable units back to training samples using Influence Functions. Through extensive pre-training experiments on the Pythia family, we causally validate that removing a small fraction of high-influence samples significantly hinders the emergence of targeted heads, whereas augmenting them accelerates formation—effects that random interventions fail to replicate. Leveraging MDA, we reveal that highly repetitive structural data—such as LaTeX and HTML—acts as a "catalyst" that significantly accelerates the emergence of induction heads. Furthermore, we observe that interventions targeting induction head formation induce a concurrent change in the model’s in-context learning (ICL) capability. This provides direct causal evidence for the long-standing hypothesis regarding the functional link between induction heads and ICL. Finally, we propose a mechanistic data augmentation pipeline that builds upon these insights to consistently accelerate mechanistic convergence across diverse model scales, offering a principled methodology for understanding and steering the fine-grained development of LLM behaviors.

Deep Learning · Large Language Models

Shiqiang Wang, Herbert Woisetschlaeger, Hans-Arno Jacobsen, Mingyue Ji

Data is fundamental to large language models (LLMs). However, understanding of what makes certain data useful for different stages of an LLM workflow, including training, tuning, alignment, in-context learning, etc., and why, remains an open question. Current approaches rely heavily on extensive experimentation with large public datasets to obtain empirical heuristics for data filtering and dataset construction. These approaches are compute intensive and lack a principled way of understanding the essence of how specific data characteristics drive LLM behavior. In this position paper, *we advocate for the need of developing systematic methodologies for generating synthetic sequences from appropriately defined random processes, with the goal that these sequences can reveal useful characteristics when they are used in one or multiple stages of the LLM workflow*. We refer to such sequences as *data probes*. By observing LLM behavior on data probes, researchers can systematically conduct studies on how data characteristics influence model performance, generalization, and robustness. The probing sequences exhibit statistical properties that can be viewed using theoretical concepts, such as typical sets, which are generalized to describe the behaviors of LLMs. This data-probe approach provides a pathway for uncovering foundational insights into the role of data in LLM training and inference, beyond empirical heuristics.

Applications · Time Series

Vasilii Feofanov, Songkang Wen, Shifeng Xie, Simon Roschmann, Marius Alonso, Hongbo Guo, Romain Ilbert, Malik TIOMOKO, Quentin Bouniot, Zeynep Akata 等

While foundation models have revolutionized various domains, their application to time series classification remains rather under-explored, with existing literature predominantly focused on forecasting. To bridge this gap, we introduce \textbf{Mantis}, a transformer-based foundation model pre-trained exclusively on synthetic data via self-supervised contrastive learning. We demonstrate that effective tokenization is critical to unlocking the full potential of transformers, proposing a novel token generator unit. Furthermore, we introduce an enhanced test-time methodology that bridges the performance gap between Mantis and strong specialized approaches by leveraging intermediate-layer representations, self-ensembling, and cross-model embedding fusion. Extensive experiments demonstrate that Mantis establishes a new state-of-the-art, outperforming existing foundation models across four diverse dataset collections covering various application domains.

Probabilistic Methods · Gaussian Processes

Rui-Yang Zhang, Henry Moss, Lachlan Astfalck, Edward Cripps, David Leslie

We introduce a formal active learning methodology for guiding the placement of Lagrangian observers to infer time-dependent vector fields -- a key task in oceanography, marine science, and ocean engineering -- using a physics-informed spatio-temporal Gaussian process surrogate model. The majority of existing placement campaigns either follow standard `space-filling' designs or relatively ad-hoc expert opinions. A key challenge to applying principled active learning in this setting is that Lagrangian observers are continuously advected through the vector field, so they make measurements at different locations and times. It is, therefore, important to consider the likely future trajectories of placed observers to account for the utility of candidate placement locations. To this end, we present BALLAST: Bayesian Active Learning with Look-ahead Amendment for Sea-drifter Trajectories. We observe noticeable benefits of BALLAST-aided sequential observer placement strategies on both synthetic and high-fidelity ocean current models. In addition, we developed a novel GP inference method -- the Vanilla SPDE Exchange (VaSE) -- to boost the GP posterior sampling efficiency, which is also of independent interest.

General Machine Learning · Methodology

Jinghan Zhang, Zerui Cheng, Shiqi Chen, Ge Zhang, Wenhao Huang, Jiashuo Liu, Junxian He, Tianle Cai

Traditional evaluations measure a learning algorithm's final performance on an i.i.d. test set, reducing learning to a single aggregate score. This approach obscures a fundamental question: to what extent does learning from a specific example generalize to others? Such per-sample generalization—akin to learning by analogy in human cognition—captures how far the knowledge extracted from one example can transfer, yet remains invisible to standard benchmarks. We introduce the Generalization Spectrum, an evaluation framework designed to expose this hidden dimension. For each training example, we construct a controlled suite of test variants arranged by increasing transfer distance—from exact recall to implementation transfer across languages, context transfer under complete narrative re-framing, category-matched in-domain problems, and an unpaired baseline. By tracking performance across these distances, we reveal not just whether an algorithm learns, but how far that learning extends. We instantiate this framework on competitive programming, using a synthetic generation pipeline seeded with recent problems to mitigate contamination. Across ICL, SFT, RFT, and RL, we find two levers that shape generalization radius: \textbf{(i) the learning algorithm}---how to learn from a fixed set of training instances---where RL yields markedly stronger near-transfer than SFT/RFT under matched memorization and learns more transferable structure; and \textbf{(ii) the learning content}---what extra signal to provide or reformat given the same seeds---where abstract ICL demonstrations and on-policy SFT targets yield more reliable transfer than concrete code and off-policy supervision.

Applications · Everything Else

Xinyu Liu, Zixuan Xie, Amir Moeini, Claire Chen, Shuze Liu, Yu Meng, Aidong Zhang, Shangtong Zhang

While the ecosystem of Lean and Mathlib has enjoyed celebrated success in formal mathematical reasoning with the help of large language models (LLMs), the absence of many folklore lemmas in Mathlib remains a persistent barrier that limits Lean's usability as an everyday tool for mathematicians like \LaTeX{} or Maple. To address this, we introduce \textsc{MathlibLemma}, the first LLM-based multi-agent system to automate the discovery and formalization of mathematical folklore lemmas. This framework constitutes our primary contribution, proactively mining the missing connective tissue of mathematics. Its efficacy is demonstrated by the production of a verified library of folklore lemmas, a subset of which has already been formally merged into the latest build of Mathlib, thereby validating the system's real-world utility and alignment with expert standards. Leveraging this pipeline, we further construct the \textsc{MathlibLemma} benchmark, a suite of approximately 4,000 type-checked Lean statements spanning a broad range of mathematical domains. By transforming the role of LLMs from passive consumers to active contributors, this work establishes a constructive methodology for the self-evolution of formal mathematical libraries.

General Machine Learning · Evaluation

Chinh Hoang, Mohammad Hasan

Vision-language models (VLMs) generate fluent causal explanations for visual scenes, but does this fluency reflect genuine structural understanding? We address this question through a dual-probe methodology that isolates plausibility from faithfulness. The Text-Only Probe measures linguistic quality; the Chain-Text Probe requires models to first generate explicit causal chains before text responses. We define the Abstraction Gap (AG) metric as the normalized performance difference between probes, operationalizing the plausibility-faithfulness distinction from explainable AI research. Applying this methodology to eight VLMs using CAGE (Causal Abstraction Gap Evaluation), a benchmark of 49,500 questions across 5,500 images spanning Pearl's causal hierarchy, we find seven models exhibit AG exceeding 0.50: scoring 6--8 on text but below 2.5 on chains, often producing blank outputs. Fine-tuning on 45,000 chain-annotated examples fails to close the gap, indicating that explicit chain supervision cannot instill structural abstraction capability. Current VLMs optimize for plausible language without faithful structural understanding.

Deep Learning · Large Language Models

Wenzhi Fang, Dong-Jun Han, Liangqi Yuan, Evan Chen, Christopher G. Brinton

Device-cloud collaboration holds promise for deploying large language models (LLMs), leveraging lightweight on-device models for efficiency while relying on powerful cloud models for superior reasoning. A central challenge in this setting is determining, for each incoming query, whether it should be processed locally or offloaded to the cloud. Existing approaches typically rely on external routers, which often struggle to determine difficulty from the prompt itself, especially for tasks involving complex reasoning. Motivated by this limitation, we propose enabling on-device LLMs to decide internally whether to invoke cloud assistance at inference time, with this capability instilled through reinforcement learning based post-training. Casting on-device LLM post-training as a reward maximization problem, we design hierarchical rewards to encourage local problem solving and judicious cloud offloading. To solve the resulting problem, we develop an algorithm featuring a group-level policy gradient that stabilizes optimization, together with adaptive prompt filtering that provides complementary learning signals to mitigate policy collapse (i.e., exclusive local execution or exclusive cloud offloading). Extensive experiments on on-device-scale LLaMA and Qwen models across multiple reasoning benchmarks show that our method consistently outperforms baselines and significantly narrows the gap to full cloud LLMs.

Social Aspects · Accountability, Transparency, and Interpretability

Michelle Vaccaro

The proliferation of large language models (LLMs) and autonomous AI agents has given rise to a rapidly growing methodological paradigm: "in silico" behavioral experiments. Originally conceived as a way to use AI agents as proxies for human participants in studies of cognition, decision-making, and social dynamics, this approach has taken on new significance—as AI agents increasingly negotiate, transact, and make consequential decisions on behalf of people and organizations, understanding their behavior has become a research priority in its own right. While these experiments with AI agents offer unprecedented advantages in terms of scalability, cost efficiency, and experimental control, they also inherit—and in some cases amplify—methodological vulnerabilities that have long plagued human subjects research. To address these issues, this position paper argues that preregistration practices—central to improving the credibility of human subjects experiments—should now be extended to experiments with AI agents. We systematically catalog the researcher degrees of freedom that experiments with AI agents introduce—model selection, prompt wording, settings, and outcome-contingent redesign, for example—and show how the low cost of iteration and lack of reporting norms make these choices both easy to exploit and difficult to detect. We propose a preregistration template tailored to experiments with AI agents and call on conferences, journals, and funding agencies to make preregistration standard practice for this emerging research paradigm.

General Machine Learning · Methodology

Pankaj Bhagwat, Zhixian Yang, yihao wang, Bei Jiang, Linglong Kong

Conformal Prediction (CP) provides rigorous finite-sample coverage guarantees, yet its statistical efficiency hinges critically on the size of the calibration set. In data-scarce regimes, CP often suffers from volatile quantile estimation, leading to overly conservative and wide prediction intervals. To address this, we propose Random Score Alignment-Conformal Prediction (RSA-CP), a simple framework designed to improve sample efficiency in small-sample CP. Instead of requiring the computationally intensive generation of full synthetic datasets, RSA-CP enhances calibration by directly aligning real scores with a high-resolution reference score distribution. By employing an optimal transport mapping, our framework refines "step-like" quantile increments through a globally optimal use of reference information. We provide theoretical guarantees establishing that RSA-CP maintains robust coverage without any distributional assumptions on the reference scores. Empirical evaluations demonstrate that RSA-CP consistently produces shorter and more precise prediction intervals while maintaining finite-sample coverage guarantees. Overall, RSA-CP offers a computationally efficient and theoretically grounded solution for robust uncertainty quantification under limited data.

Social Aspects · Safety

Haozheng Luo, Yimin Wang, Jiahao Yu, Binghui Wang, Yan Chen

We propose CRAFT, a red-teaming alignment framework that leverages model reasoning capabilities and hidden representations to improve robustness against jailbreak attacks. Unlike prior defenses that operate primarily at the output level, CRAFT aligns large reasoning models to generate safety-aware reasoning traces by explicitly optimizing objectives defined over the hidden state space. Methodologically, CRAFT integrates contrastive representation learning with reinforcement learning to separate safe and unsafe reasoning trajectories, yielding a latent-space geometry that supports robust, reasoning-level safety alignment. Theoretically, we show that incorporating latent–textual consistency into GRPO eliminates superficially aligned policies by ruling them out as local optima. Empirically, we evaluate CRAFT on multiple safety benchmarks using two strong reasoning models, Qwen3-4B-Thinking and R1-Distill-Llama-8B, where it consistently outperforms state-of-the-art defenses such as IPO and SafeKey. Notably, CRAFT delivers an average **79.0%** improvement in reasoning safety and **87.7%** improvement in final-response safety over the base models, demonstrating the effectiveness of hidden-space reasoning alignment.

General Machine Learning · Methodology

Hengyi Ren, Yuchen Xie, Changlong Wang, Xin Li, Yue Huang, Jian Guo, Lijuan Sun

Multimodal Federated Learning (MMFL) addresses collaborative training across clients with heterogeneous modality configurations, where effective client selection becomes critical under the compounded challenges of modality, distribution, and quantity heterogeneity. Existing selection methods operate within a reactive paradigm, responding to current observations without anticipating how decisions influence future optimization trajectories. This myopic approach leads to suboptimal convergence when training dynamics shift rapidly under severe heterogeneity. We propose FedSSM, which reconceptualizes client selection as a proactive decision-making process by predicting training dynamics through decision-aware state space models. The prediction error yields a \emph{surprise} signal that quantifies uncertainty and governs adaptive participation budgets and exploration-exploitation trade-offs via counterfactual reasoning over candidate actions. For aggregation, we introduce trust-weighted fusion with modality-specific routing, where surprise calibrates sensitivity to client anomalies. Experiments on four multimodal benchmarks demonstrate that FedSSM achieves 2.5--4.5\% accuracy improvements over state-of-the-art methods while reducing communication rounds by over 30\%.