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Computer Science Machine Learning

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Sunday 24 May

Machine Learning · Cross-listed from stat.ML

Estimating Mixture Distributions via Stochastic Mirror Descent

We revisit the classical problem of estimating an unknown distribution from its samples by fitting a mixture model that minimizes cross-entropy loss. Framing the task as a stochastic convex optimization problem over the space of $ M $-component mixture distributions, we propose a family of estimators derived from the stochastic mirror descent (SMD) algorithm. This optimization-based approach provides a principled and flexible framework that generalizes traditional estimators and proposes a variety of novel estimators through the choice of Bregman divergences. A key advantage of our method is that it scales efficiently with the number of candidate components $ f_i $; that is, one can employ a large set of basis distributions in the mixture model without incurring significant computational overhead. This enables richer approximations and improved estimation accuracy. Moreover, in the case of categorical distribution (discrete outcomes) our estimators do not require a strict lower bound, in other words our framework does not require the precise knowledge of the support of the distribution. We demonstrate that, under mild conditions, the proposed $ \varphi $-SMD estimators achieve near-optimal convergence rates in both Kullback-Leibler (KL) divergence and $ \ell_2 $-norm and offer practical benefits when computation is expensive. Our numerical analysis highlights improved performance guaranties over classical estimators, particularly in terms of sample efficiency and scalability.
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Machine Learning

BandVQ: Band-Wise Vector-Quantized EEG Foundation Model

A central challenge in electroencephalography (EEG) foundation modeling is learning transferable representations across recordings with diverse tasks, montages, references, and spectral characteristics. Existing masked modeling approaches often rely on broadband continuous patches or a single discrete representation, which may underrepresent frequency-specific activity. This paper proposes BandVQ, a band-wise vector-quantized EEG foundation model that decomposes EEG into delta, theta, alpha, beta, and gamma bands, trains an independent VQ-VAE tokenizer for each band, and pretrains a shared Transformer encoder on the resulting discrete VQ code indices. The encoder uses masked code tokens, quantized absolute log-power tokens, channel and temporal embeddings, and metadata prefix tokens representing reference, band, task family, and phase. Region-based masking is also introduced to reduce the trivial reconstruction of spatially adjacent electrodes. The model is pretrained on 71 public EEG corpora comprising over 9,200 subjects and 357,000 single-channel hours and evaluated on six subject-independent classification datasets. Under the current evaluation setting, the proposed model achieves strong transfer performance, with the highest reported results on three cognitive tasks and competitive performance on three motor imagery tasks.
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Machine Learning

Quaternion Self-Attention with Shared Scores

Quaternion neural networks are parameter-efficient and model multidimensional dependencies by representing four related features as a single entity. However, existing quaternion self-attention computes component-wise scores and applies independent softmax operations to each component, which increases the computational cost and allows attention distributions to diverge across components. We propose a shared-score quaternion self-attention mechanism that computes a single real-valued score using the quaternion inner product and applies a shared attention distribution across all components. This reduces score-computation multiplications by 75% and the number of softmax operations from four to one. We prove that, when queries and keys are produced by quaternion linear projections that induce component pre-mixing, the component-wise and shared scores lie in the same interaction subspace, indicating that independent component-wise attention primarily re-parameterizes the same interactions rather than expanding the feature interaction space. In speech enhancement, our method reduces inference time by up to 44.3% on a GPU and 58.1% on a CPU while maintaining quality, with consistent trends across vision and natural language processing.
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Machine Learning · Cross-listed from cs.IR

MVR-cache: Optimizing Semantic Caching via Multi-Vector Retrieval and Learned Prompt Segmentation

To reduce LLM costs and latency, semantic caching systems must accurately identify when a new prompt matches a cached one. Current methods often rely on simplistic similarity measures, which limit their effectiveness. We introduce MVR-cache, a novel semantic caching approach that significantly improves retrieval accuracy by integrating Multi-Vector Retrieval (MVR). MVR-cache is built upon a learnable segmentation model that intelligently splits prompts, enabling fine-grained similarity comparisons via MaxSim. We derive the model's training objective from a rigorous theoretical analysis. This can ensure that optimizing this objective directly maximizes cache hits under strict correctness constraints. To solve the resulting non-differentiable combinatorial optimization problem, we leverage a reinforcement learning-based training strategy with the theoretically grounded objectives as the reward. Experimental results on established benchmarks across diverse tasks confirm that in comparison to the state-of-the-art, MVR-cache consistently increases the cache hit rates by up to 37% while maintaining the same correctness guarantees. MVR-cache is available at https://github.com/PKU-SDS-lab/MVR-Cache
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Machine Learning

Explainable Retinal Imaging for Prediction of Multi-Organ Dysfunction in Type 2 Diabetes

Background: Type 2 diabetes mellitus (T2DM) is increasingly recognised as a systemic disease characterised by coordinated dysfunction across metabolic, renal, lipid, and inflammatory pathways. Existing clinical assessments often fail to capture this multi-dimensional burden. Methods: We conducted a retrospective study of 1,195 patients using routinely collected laboratory biomarkers. System-level abnormality indices were constructed to quantify organ-specific dysfunction, and multi-system involvement was defined as abnormalities in two or more systems. Supervised machine learning models, including logistic regression, random forest, and gradient boosting, were trained to predict multi-system dysregulation. Model interpretability was achieved using SHapley Additive exPlanations (SHAP). Results: The gradient boosting model demonstrated near-perfect discrimination (AUC = 1.000), significantly outperforming logistic regression (AUC = 0.925). Feature attribution analysis revealed that hyperglycaemia, renal impairment, dyslipidaemia, and inflammation were the dominant drivers of multi-system risk. Dose-response relationships observed in partial dependence analyses further supported the biological plausibility of model predictions. Conclusion: This study presents an interpretable, data-driven framework for quantifying systemic disease burden in T2DM. By linking routine biomarkers to multi-organ dysfunction, our approach provides both predictive accuracy and mechanistic insight, offering potential for improved risk stratification and precision medicine in diabetes care. The data and code used in this study are openly available on GitHub at: https://github.com/MiniHanWang/Type-2-Diabetes-1.git
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All authors Mini Han Wang, Liting Huang, Wei Hong, Boonthawan Wingwon

Machine Learning

ROAR: Retrieval Opportunity-Aware Refinement for Zero-Shot Time Series Forecasting

Retrieval augmentation provides time series forecasters with historical continuations, yet even candidates that outperform the base forecast may fail to improve the final prediction. We propose ROAR, a Retrieval Opportunity-Aware Refinement framework for zero-shot time series forecasting. To better exploit these improvement opportunities, its training objective allocates additional emphasis across queries based on base-forecast difficulty and the relative improvement offered by retrieved candidates. Using this objective, ROAR first learns to aggregate aligned historical candidates and uses a learned gate to control their correction strength against a fixed base forecaster. It then jointly calibrates the forecasting module and gate to coordinate their contributions, while anchoring the combined prediction to the first-stage refined output. We derive exact decompositions of refinement gains and the opportunity-weighted training loss, and characterize additional gains from joint calibration under a local linearization. Experiments on seven benchmarks show that ROAR achieves the lowest average MSE among the compared methods. Further evaluations demonstrate average forecasting improvements across multiple backbone families and retrieval-augmented forecasters.
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All authors Jinjin Chi, Lei Feng, Yiming Wang, Lulu Zhang, Yongcheng Jing, Chenyi Li, Ximing Li

Machine Learning

On the Impact of Class Imbalance on the Learning Dynamics of Deep Neural Networks:An Intuitive Insight

Class imbalance in deep neural networks (DNNs) has witnessed a rapid increase in research attention in recent years. However, the varying accounts of the reasons behind the poor performance of DNN on imbalance data in pertinent literature shows that little is known about how this agelong phenomenon impacts the performance of DNNs. A better understanding of this problem is crucial to developing effective DNN-based imbalance methods. Thus, this study systematically investigates the impact of class imbalance on the learning dynamics of DNN by monitoring the learning pattern of DNN models on both the majority and minority classes of datasets of varying imbalance ratios. Experimental findings shows that as against learning from balanced datasets where DNN learns the classes similarly, class imbalance has severe deteriorating impact on the performance of DNN, driving the model to underfit the minority class samples in the early training epochs while simultaneously learning only the majority class. Although DNN ultimately learns the minority samples, learning in this manner only results in learnt minority representations that are non-generalizable at test phase because they are merely overfitted to keep the overall training loss as low as possible.
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All authors Ismail B. Mustapha, Shafaatunnur Hasan, Sunday O. Olatunji, Hatem S. Y. Nabus

Machine Learning · Cross-listed from cs.CR

SEED: Semi-supervised Continual MalwarE Detection for Tackling ConcEpt Drift on a BuDget

Machine learning based malware detectors become obsolete over time due to concept drift in benign and malware applications. Recent methods rely on fully labeled data and use hierarchical contrastive loss (HCL) with active learning to improve robustness against drift by exploiting semantic structure in malware representations. However, obtaining labeled data in the security domain is difficult. Under partially labeled settings, HCL suffers significant performance degradation in detecting unseen malware, especially on datasets such as BODMAS where strong semantic structure may not exist. In this paper, we propose SEED, a semantic-structure-agnostic method for malware detection under limited supervision. SEED combines a tailored binary cross-entropy objective with semi-supervised continual learning and active learning. For partially labeled seen tasks, unlabeled samples are projected into a representation space constructed from previously seen data using singular value decomposition, and paired with suitable labeled samples to encourage representation consistency. For unseen tasks with fully unlabeled data, uncertainty is quantified using cosine distance in representation space, and the most uncertain samples are selected for analyst labeling. We evaluate SEED on both Windows and Android malware datasets. Using only 20% labeled data on seen tasks, SEED achieves average AUT improvements of 40% on BODMAS and 14% on AndroZoo for unseen malware detection compared to HCL* (the semi-supervised adaptation of HCL), while remaining competitive on APIGraph. Finally, we introduce a delayed buffer update strategy to reduce label noise propagation during replay and improve learning stability.
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All authors Suresh Kumar Amalapuram, Bikraj Shresta, Siva Ram murthy Chebiyam, Bheemarjuna Reddy Tamma, Sumohana S Channappayya

Machine Learning · Cross-listed from cs.CL

When Reasoning Hurts: Source-Aware Evaluation of Frontier LLMs for Clinical SOAP Note Generation

Reasoning-enabled LLMs perform strongly on medical reasoning benchmarks, but it remains unclear whether these gains transfer to structured clinical documentation; we investigate this question using SOAP note generation from clinical dialogue in a source-aware benchmark spanning OMI Health, ACI-Bench, and PriMock57. We evaluate GPT-5.4, DeepSeek-V4-Flash, and Gemma-4-E4B in a controlled 2x2 design that independently toggles provider-native reasoning and same-source retrieval-augmented generation (RAG). Outputs are assessed using seven automatic metrics alongside two reference-aware LLM judges. Both evaluation approaches agree that a non-reasoning GPT-5.4 configuration achieves the highest overall quality, while DeepSeek-V4-Flash performs best among reasoning-enabled configurations. Enabling reasoning significantly degrades GPT-5.4 performance across all three datasets, whereas same-source RAG yields smaller, model-dependent improvements. Overall, the findings indicate that stronger reasoning capability should not be assumed to improve fidelity-sensitive SOAP note generation without dedicated, task-specific evaluation.
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Machine Learning

Efficient DP-SGD for LLMs with Randomized Clipping

Large language models (LLMs) are trained on vast datasets that may contain sensitive information. Differential privacy (DP), the de facto standard for formal privacy guarantees, provides a principled framework for training LLMs with provable privacy protection. However, state-of-the-art DP training implementations rely on fast gradient clipping techniques with memory overhead $O(B \min\{T^2, d^2\})$, where $B$ is the batch size, $T$ is the sequence length, and $d$ is the model width. This becomes prohibitive as both model size and context length grow. We propose DP-SGD-RC, a novel variant of DP-SGD with randomized clipping that reduces memory and compute complexity. DP-SGD-RC leverages stochastic trace estimation methods, specifically Hutchinson's estimator[Hutchinson, 1989] and its improved variant, Hutch++[Meyer et al., 2021], to reduce the memory footprint of per-sample gradient norm estimation. We provide a tight privacy analysis showing that DP-SGD-RC achieves noise multipliers competitive with deterministic clipping. Experiments fine-tuning Llama~3.2-1B on long-context benchmarks spanning classification, question answering, and summarization tasks demonstrate that DP-SGD-RC matches baseline utility while significantly reducing memory and compute requirements.
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All authors Enayat Ullah, Sai Aparna Aketi, Devansh Gupta, Huanyu Zhang, Meisam Razaviyayn

Machine Learning · Cross-listed from math.NA

IV-Net: A neural network for elliptic PDEs with random and highly varying coefficients

We introduce a novel neural operator architecture designed to approximate solutions of linear elliptic partial differential equations with high-contrast, spatially varying coefficients. The network, termed the Iterated V-shaped Net (IV-Net), realizes a mapping from the input coefficients and righthand side to the corresponding solution field. The architecture of IV-Net is informed by, and closely resembles, a V-cycle multigrid solver. The IV-Net model is parameterized via convolutional layers defined in the physical domain. For coercive problems with highly heterogeneous coefficients, the proposed network exhibits superior performance relative to a proper orthogonal decomposition (POD) approach and several existing neural operator architectures. For low-frequency oscillatory Helmholtz problems with smooth coefficients, its performance is similar to that of a Fourier neural operator. We analyze the approximation error and convergence behavior of IV-Net, its data efficiency, and its dependence on the underlying discretization mesh. Furthermore, we demonstrate the practical effectiveness of the architecture through a series of numerical experiments, including applications to uncertainty quantification, inverse problems, and prediction of quantities of interest.
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Machine Learning · Cross-listed from cs.CL

Towards a Universal Causal Reasoner

Despite the importance of causal reasoning, training LLMs to reason causally remains underexplored. Existing data efforts mostly focus on benchmarking LLMs on specific aspects of causality, making them less suitable for training generalizable causal reasoners. To address this, we propose UniCo, a data generation framework that both (1) addresses 18 causal query types across Pearl's Causal Ladder and (2) translates natively symbolic examples into code and natural language forms to simulate real-world use cases where causal terms are not explicitly specified. To ensure data quality, UniCo grounds answers with exact causal inference and filters cases with reasoning shortcuts. Upon supervised finetuning with 66.6K UniCo-generated instances, Qwen3-4B, Qwen3-8B and Olmo-3-7B-Instruct achieve an average of 22.9% improvements across all 18 in-distribution query types, and 8.1% over state-of-the-art causal data generation frameworks on 7 established causal benchmarks outside the training distribution. More importantly, in real-world medical understanding, legal decision, and tabular reasoning, UniCo-trained models consistently display more faithful reasoning traces, outperforming the base models by an average of 20.2% in faithfulness metrics. These suggest that causality-centered training not only strengthens causal reasoning, but also equips LLMs with a causal mindset in general reasoning tasks.
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All authors Qirun Dai, Xiao Liu, Jiawei Zhang, Dylan Zhang, Hao Peng, Chenhao Tan

Machine Learning

Cluster Frequency Conformal Prediction for Local Coverage

Conformal prediction provides distribution-free coverage guarantees, but in many-class classification it may still under-cover specific classes or subpopulations, preventing safe deployment in high-stakes applications. We propose Cluster Frequency Conformal Prediction (CFCP), a plug-in framework that adapts conformal prediction to local structure in a learned representation space. CFCP clusters learned embeddings, estimates cluster-level label-frequency distributions from calibration data, and for each test point constructs a sample-specific probability vector by softly mixing nearby cluster distributions regularized with global-prior and reliability-aware shrinkage. This vector is then conformalized using standard set constructors. In the disjoint-split regime, CFCP inherits standard finite-sample marginal validity. Under additional assumptions, CFCP further admits a local-validity interpretation. Since representation clusters aggregate locally similar samples, their empirical class frequencies provide a stable estimate of local label ambiguity. Across image and text benchmarks, CFCP achieves the best class coverage in 15/16 dataset/score-family comparisons and a competitive prediction set size efficiency, with several settings substantially more efficient. Overall, our results show that cluster-frequency information provides an effective localized signal for improving classwise reliability in many-class conformal prediction.
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Machine Learning

A comparative study of accuracy and rollout stability of temporal surrogate models

Temporal surrogate models are effective for predicting chaotic dynamical systems where computational cost can be prohibitive. Several deep neural network architectures can be used for such purposes. In this work, a few commonly used architectures are compared using a common training protocol. The objective is to fairly assess the impact of model architectures for long-horizon prediction stability. Experiments are carried out for three problems, the double pendulum, the Kuramoto-Sivashinsky equations, and the Kolmogorov flow. The experiments are carried out with matching model capacity. Analysis is also carried out for a scenario where each model is individually optimized. It is observed that in both scenarios, the models exhibit categorical differences in long-horizon rollouts. For a concrete quantification, stepwise error injections and perturbation amplifications are analyzed using metrics such as local jacobian, relative one-step bias, and finite-time Lyapunov growth. Additionally, an attractor analysis is also conducted to assess how well the learned models replicate the underlying system geometry. An ablation study to isolate the impact of each component of a continuous-update architecture is also carried out. It is concluded that models that having integrator-like updates show lower bias and perturbation amplification yielding stable long-horizon rollout and more accurate predictions.
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Machine Learning

Unifying Value Alignment and Assignment in Cross-Domain Offline Reinforcement Learning with Heterogeneous Datasets

Cross-domain offline reinforcement learning (RL) aims to learn a policy in the target domain with a limited target domain dataset and a source domain dataset that exhibits a dynamics shift. Training directly on the original source dataset typically leads to performance collapse. Recent studies perform data filtering from the perspective of dynamics alignment or value alignment to enable efficient policy transfer. However, these studies are typically validated on single-domain or single-behavior-policy source datasets. In this work, we explore a more general heterogeneous cross-domain offline RL setting, where the source datasets may be collected from multiple source domains by diverse behavior policies. We first uncover a critical yet overlooked issue in this setting: value misassignment. Empirically and theoretically, we demonstrate that value misassignment can undermine value alignment, mislead data filtering toward selecting suboptimal samples, and loosen the suboptimality gap, thereby degrading the agent's performance. To address this issue, we propose V2A, which integrates dynamics alignment, value alignment, and value assignment. V2A first employs temporally-consistent modality representation learning to extract dynamics modalities from the source dataset, followed by modality-aware advantage learning to rectify value alignment. Finally, it adopts a data filtering paradigm to selectively share source data for policy learning. Empirical results show that V2A significantly outperforms strong baseline methods under general heterogeneous cross-domain offline RL settings.
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All authors Zhongjian Qiao, Jiafei Lyu, Chenjia Bai, Peisong Wang, Siyang Gao, Shuang Qiu

Machine Learning · Cross-listed from eess.SY

DBPnet: Damper Characteristics-Based Bayesian Physics-Informed Neural Network for Wheel Load Estimation

Advanced driver assistance systems (ADAS) play an important role in modern automotive intelligence, significantly enhancing vehicle safety and stability. The performance of ADAS critically relies on accurate and reliable vehicle state estimation, particularly from vehicle dynamic sensors. Among these signals, wheel load is a key variable for chassis control and safety-critical functions, yet it remains difficult to estimate robustly due to complex suspension geometry, nonlinear dynamics, and measurement noise. To address this issue, we propose DBPnet, a Bayesian physics-informed neural network (PINN) with a physics-aware embedding module inspired by damper characteristics. First, this paper presents a suspension linkage-level modeling (SLLM) approach that constructs a nonlinear instantaneous dynamic model by explicitly considering the complex geometric structure of the suspension. Building upon SLLM, Bayesian inference is integrated into the PINN to effectively cope with noise and uncertainty in the vehicle chassis system, thereby improving the model's robustness. Then, a physics-informed loss function is employed to ensure consistency with fundamental physical principles, while the damper characteristics-inspired embedding module extracts temporal variation features of input signals and incorporates them into each layer of the PINN, ensuring that physical observations guide the neural network without being constrained by fixed physical models. Extensive evaluations on high-fidelity simulations and real-world experiments demonstrate that our DBPnet consistently achieves lower RMSE and MaxError than baseline methods. These results highlight the potential of our DBPnet to advance wheel load estimation and contribute to the development of more reliable ADAS actuator functions.
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All authors Tianyi Wang, Tianyi Zeng, Zimo Zeng, Feiyang Zhang, Yujin Wang, Xiangyu Li, Yiming Xu, Sikai Chen, Junfeng Jiao, Christian Claudel, Xinbo Chen

Machine Learning

The Concept Allocation Zone: Tracking How Concepts Form Across Transformer Depth

Concept formation in transformer language models is a depth-extended process, not a single-layer event: a concept becomes separable across one or more contiguous regions of the residual stream - its Concept Allocation Zone (CAZ). A CAZ is not a concept but the depth segment where the model organizes its geometry to make one separable - concepts may share a CAZ, and typically span multiple across depth; the companion GEM paper shows the separating direction continues to rotate within a CAZ before stabilizing past its boundary. We formalize the CAZ through three layer-wise metrics - Separation, Concept Coherence, and Concept Velocity - with automated boundary detection that applies no significance threshold to CAZ membership (every segment is a CAZ; "strong" vs. "gentle" is score, never a binary cut). Empirical validation across 35 models, 8 architectural families, and 7 concepts shows the separation curve S(l) is frequently multimodal, and scored detection surfaces a further category of subtle allocation regions ("gentle CAZes") invisible to standard peak detection. The framework generates seven testable predictions; its contribution is the instrument and the phenomena it surfaces - the scored detector, the three metrics, and the multimodal/gentle-CAZ findings - not the predictions themselves. Released as the open-source rosetta_tools library (v1.3.1).
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Machine Learning

T2S-MPC: Time-Embedded Online Adaptive Model Predictive Control for Time-Varying Dynamics

Recent advances in learning-based model predictive control (MPC) have leveraged neural networks for online model learning, achieving strong performance when nonstationary system dynamics deviate from nominal models. However, existing approaches primarily address specific or relatively structured forms of dynamical variation, leaving more general, unknown, and unpredictable time-varying dynamics insufficiently handled. To tackle this challenge, we propose T2S-MPC, a framework that adaptively learns a residual dynamics model online and integrates it with the nominal model within the MPC framework to enable fast-evolving online planning. To make the model time-aware, we explicitly encode temporal information through a structured time embedding and employ a two-timescale update scheme, allowing the controller to capture nonstationary dynamics while balancing rapid adaptation with stable learning. We evaluate the proposed method on a 2D quadrotor across stabilization and trajectory tracking tasks under diverse time-varying disturbances, including linear drifting and periodic perturbations. Experimental results show that T2S-MPC consistently outperforms classical MPC, neural MPC, and ablated variants in control performance, while also demonstrating strong robustness across a wide range of disturbance conditions without additional tuning. The source code is publicly available at https://github.com/Zeyuu0920/T2S_MPC
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Machine Learning

Tiny Brains, Giant Impact: Uncovering the Keystone Neurons of LLM with Just a Few Prompts

Large language models (LLMs) display strong comprehensive abilities, yet the internal mechanisms that support these behaviors remain insufficiently understood. In this work, we show that across a wide range of open-weight Transformers, a subset of neurons remains consistently highly activated during inference across tasks of multiple capability dimensions. By probing along the cross-task activation strength, an extremely sparse subset is isolated, whose removal causes a collapse in model behavior, which we term keystone neurons. Our analysis reveals that keystone neurons are a stable and intrinsic neuron subset of the model that is largely established during pretraining. The parameters associated with these neurons are tightly calibrated during the training process, and their precise values are critical for the capabilities of the model. Building on these insights, we propose a supervised fine-tuning approach that updates only keystone neurons, achieving task gains comparable to or even better than full-parameter fine-tuning while better preserving performance in other capability dimensions, despite modifying a much smaller number of parameters.
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All authors Xiangtian Ji, Yuxin Chen, Zhengzhou Cai, Xiang Wang, An Zhang, Tat-Seng Chua

Machine Learning

DriftingMol: Decoder-Coupled Drift for One-Pass Property-Conditional Molecular Generation

Property-conditional molecular generation should produce valid, diverse molecules while responding to continuous target values at low sampling cost. We introduce DriftingMol, a two-stage framework that adapts drifting models to a SELFIES latent molecular space. A frozen SELFIES beta-VAE provides the latent space, and the hidden representation of its decoder serves as the drift feature map. In decoder-coupled drift, decoder weights remain fixed, but drift gradients are backpropagated through the decoder feature map to a DiT generator, inducing a pullback metric aligned with molecular decoding. On ZINC250K, the default setting achieves QED Spearman correlation 0.493 with 94.7% uniqueness, while the strongest decoder-coupled condition reaches 0.510. Under protocol-matched four-property conditioning, decoder-coupled drift reaches mean Spearman correlation up to 0.598. Across 15 controlled variants, models that preserve the gradient path through decoder features achieve higher correlations than the tested latent-space, random-feature, and external-feature drift variants, while detached or stop-gradient decoder controls yield near-zero QED correlation and very low uniqueness. These results indicate that decoder-coupled drift is a useful low-cost mechanism for property-biased molecular generation, requiring one generator evaluation and one frozen decoder pass.
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All authors Jiangjie Qiu, Yijun Li, Wentao Li, Xiaonan Wang

Machine Learning · Cross-listed from stat.ME

Correcting test set contamination by spiking the training data

The literature on test set contamination largely focuses on detection, but the correction of contaminated test scores is underexplored. Our core proposal is to spike the training data by intentionally contaminating some test examples at known rates. The spiked examples can then be used to calibrate predictors of model memorization which enable principled statistical correction of inflated test scores. To evaluate different correction estimators, we first present a simulation framework based on the Hubble models. Hubble models come in minimal pairs, where the perturbed model was deliberately contaminated with several test sets, while the standard model was not, serving as the counterfactual and correction target. We consider estimators that use information from a memorization predictor, correctness predictor, or both. In simulation, we establish basic statistical intuitions and show that estimators leveraging memorization and correctness information are better than naive estimation which makes no correction at all. We then instantiate several memorization and correctness predictors, and find that simple predictors such as Platt-scaled membership inference metrics provide good signal for correction. Finally, we examine the practical considerations of spiking. Simple memorization predictors need no more than 10 examples for calibration and often transfer from one dataset to another. Taken together, spiking is a promising solution for test set contamination.
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All authors Johnny Tian-Zheng Wei, Jerry Li, Ameya Godbole, Robin Jia

Machine Learning · Cross-listed from cs.CR

RouteScan: A Non-Intrusive Approach to Auditing MoE LLMs Safety via Expert Routing Telemetry

As Mixture-of-Experts (MoE) architectures are increasingly adopted for scaling Large Language Models (LLMs), safety auditing becomes necessary to verify whether these models produce or facilitate harmful behaviors during operation. However, existing content-based auditing methods typically require access to user prompts, model internals, or outputs, potentially exposing sensitive user information and creating a tension between LLM safety and user privacy. On the other hand, we observe that, in MoE models, different inputs induce different sparse expert-routing patterns, which produce measurable footprints in low-level GPU execution telemetry. We refer to these hardware-observable signals induced by expert-routing decisions as expert routing telemetry; they are derived from GPU execution rather than from router logits or token-level routing assignments. Inspired by this observation, we propose RouteScan, a non-intrusive auditing framework for detecting harmful behaviors through such routing-induced GPU telemetry. Specifically, RouteScan utilizes the number of active GPU threads allocated to expert modules during the prefilling phase as a discriminative micro-architectural fingerprint, and builds a lightweight detection pipeline that isolates cross-domain invariant risk indicators for the precise identification of malicious prompts. Comprehensive evaluations on four open-source MoE LLMs with distinct routing designs demonstrate that RouteScan achieves strong generalization, with an AUROC exceeding 0.91 on unseen harmful domains. Moreover, privacy stress tests show that, although aggregated execution telemetry retains input-related attribute information, full prompts and exact sensitive fields cannot be reliably recovered under the evaluated attacks.
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All authors Bo Lv, Zhiheng Xu, KeDong Xiu, Ruyi Ding, Tianhang Zheng, Zhibo Wang, Kui Ren

Machine Learning

Cross-Domain Energy-Guided Diffusion Generation for Off-Dynamics Reinforcement Learning

Off-dynamics offline reinforcement learning seeks to learn a target-domain policy from a large source dataset and a limited target dataset under mismatched transition dynamics. Existing approaches such as reward augmentation and data filtering are constrained to the source dataset and cannot synthesize new target behavior to improve coverage beyond the collected source trajectories. While recent model-based methods attempt to address this by learning target-aware dynamics, the generated experience is constructed only at the transition level, which leads to accumulated errors over long horizons. These limitations necessitate a shift toward trajectory-level generation for off-dynamics offline RL. We propose CEDGE, a Cross-domain Energy-guided Diffusion GEneration framework. CEDGE trains a trajectory diffusion model on source-domain trajectories and adapts the generated samples to the target domain through energy guidance. This guidance is derived by minimizing the distribution mismatch between the source and desired target-domain trajectories and is decomposed into return, domain, and behavior energy components. The resulting energy-guided trajectories are useful both for direct planning and as synthetic data for policy learning. Since target adaptation is achieved via energy guidance rather than retraining the diffusion model, CEDGE can be efficiently adapted to new target dynamics compared to previous methods. Experiments on the ODRL benchmark demonstrate that trajectory-level energy-guided generation improves diffusion planning under dynamics shifts and produces synthetic data that improves downstream target policy learning.
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All authors Yu Yang, Yihong Guo, Anqi Liu, Pan Xu

Machine Learning

Disentangled Double Machine Learning for Accurate Causal Effect Estimation

Confounding bias is a key challenge in causal effect estimation from observational data. Double Machine Learning (DML) addresses this issue by estimating treatment and outcome nuisance functions, constructing treatment and outcome residuals, and estimating causal effects from the residuals. However, DML often produces biased and unstable estimates in highdimensional or finite-sample scenarios. One reason is that DML estimates nuisance functions using all covariates without disentangling distinct latent factors, resulting in unreliable nuisance function estimation. Another is that imprecise nuisance estimation further introduces residual dependence between the treatment residual and the remaining outcome error, undermining the accuracy of causal effect estimates. To address these issues, in this paper, we propose Disentangled Double Machine Learning (DDML), a novel algorithm that integrates two key strategies. First, a causal role disentanglement strategy decomposes covariates into confounders, treatment-specific factors, and outcomespecific factors for enabling reliable nuisance function estimation. And second, a residual dependence orthogonalization strategy mitigates residual dependence caused by nuisance estimation errors for enhancing the precision of causal effect estimates. Experimental results on synthetic, semi-synthetic, and real-world datasets demonstrate that DDML significantly outperforms 13 state-of-the-art baseline algorithms in both MAE and RMSE.
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All authors Guodu Xiang, Kui Yu, Yujie Wang, Richang Hong, Fuyuan Cao, Jiye Liang

Machine Learning

Active Learning for Stochastic Contextual Linear Bandits

A key goal in stochastic contextual linear bandits is to efficiently learn a near-optimal policy. Prior algorithms for this problem learn a policy by strategically sampling actions but naively (passively) sampling contexts from the underlying context distribution. However, in many practical scenarios – including online content recommendation, survey research, and clinical trials – practitioners can actively sample or recruit contexts based on prior knowledge of the context distribution. Despite this potential for active learning, the role of strategic context sampling in stochastic contextual linear bandits is underexplored. We propose an algorithm that learns a near-optimal policy by strategically sampling rewards of context-action pairs. We prove instance-dependent theoretical guarantees demonstrating that our active context sampling strategy can improve over the minimax rate by up to a factor of $\sqrt{d}$, where $d$ is the linear dimension. We show empirically that our algorithm reduces the number of samples needed to learn a near-optimal policy, in tasks such as warfarin dose prediction and joke recommendation.
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Machine Learning · Cross-listed from math.OC

Lifted Schrödinger Bridges for Gaussian Mixture Endpoints: Projection Gaps and Path-Space Obstructions

We study stochastic density control between Gaussian-mixture endpoint distributions under Brownian prior dynamics. Since the direct Schrödinger bridge between Gaussian mixtures is generally not available in closed form, we introduce a lifted path-space construction in which each trajectory is augmented with a source–target component label. Consequently, the problem decomposes into Gaussian component-to-component Schrödinger bridges with explicit marginal, drift, and cost formulas, while the mixture-level assignment reduces to a finite-dimensional entropic coupling problem with a Sinkhorn scaling form. We then analyze the projection obtained by discarding or forgetting the label. By construction, the projected law satisfies the original Gaussian-mixture endpoint constraints, but its relative entropy generally differs from the lifted relative entropy by a nonnegative conditional label-information gap. This gap reveals a path-space obstruction: the lifted optimizer cannot, in general, be identified with the direct unlabeled Schrödinger bridge after projection. We also derive the posterior-averaged Markov drift associated with the projected marginal flow, prove a kinetic-energy upper bound, and identify a common path-potential condition under which the projection gap vanishes. Several numerical illustrations showing density and shape control are recorded for a self-contained exposition.
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Machine Learning

CONF-KV: Confidence-Aware KV Cache Eviction with Mixed-Precision Storage for Long-Horizon LLM

Long-horizon LLM inference turns the key–value (KV) cache into the dominant GPU memory consumer and makes per-token attention increasingly expensive. Many common eviction policies use static recency windows or historical attention, leaving unused a signal computed on every decoding step: the model's current uncertainty. We introduce CONF-KV, a KV-cache manager that converts the next-token distribution into a scalar confidence score and uses it to choose the per-step cache budget, retaining more context when the model is uncertain and pruning aggressively when it is confident. Within each budget, tokens are ranked by a composite of accumulated attention mass and recency, while a protected recent window preserves local coherence. We combine the policy with blockwise online-softmax attention, mixed FP16/INT8 storage, and a pyramidal per-layer budget variant. Across four model families and generated lengths up to 4K, CONF-KV stays near the footprint of a fixed 512-token sliding window while remaining within 1.5–2.1 perplexity points of full KV. On Needle-in-a-Haystack up to 32K tokens, CONF-KV reaches 91.4% retrieval accuracy versus 53.8% for sliding windows and 80.6% for H2O; on 75 VisualWebArena tasks it retains 95.3% of full-KV success at 2.8 times lower peak memory.
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Saturday 23 May

Machine Learning · Cross-listed from cs.CL

Few-Shot Degradation Is Not What It Seems: Behavioral Evidence, Representation Analysis, and a Random-Text Control Across 12 Models, 2 Tasks, and 2 Architectures

Few-shot prompting sometimes degrades language models instead of helping them, but why this happens is unknown. We evaluate 12 open-weight models on two Ukrainian tasks news classification and legal case outcome prediction and find that the effect is strongly task-dependent: the same models that gain +24 pp on news show only +3.4 pp on legal text, with two models degrading. To understand why, we look inside the models. Prior work measures how much hidden states shift between zero-shot and few-shot modes, but few-shot prompts are much longer, and that length difference alone moves representations. We propose a simple fix: replace demonstrations with length-matched random text to measure the shift caused by prompt length, then subtract it. The resulting metric content delta isolates how much the model's representations change because of what the demonstrations say, not how long they are. This changes the picture entirely: raw shift does not predict whether few-shot helps or hurts (r = 0.20), but content delta does (rho = +0.65, p = 0.043). Models that restructure representations more from demonstration content benefit more the opposite of the intuitive "distortion" explanation. Masking demonstrations in Llama 3.3 70B confirms the finding causally, recovering accuracy above the zero-shot baseline.
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Machine Learning · Cross-listed from cs.AI

Procedural Knowledge Is Not Low-Rank: Why LoRA Fails to Internalize Multi-Step Procedures

Parameter-efficient fine-tuning methods like LoRA have become the default for adapting large language models, succeeding across instruction following, style transfer, and factual adaptation. We show that for procedural knowledge–the ability to follow multi-step procedures with conditional branching through to terminal states–LoRA fails to match full fine-tuning at the ranks where it retains its efficiency advantage. In a systematic ablation (r = 16–128) on a procedural travel booking task (14 nodes), all LoRA configurations fail uniformly (task success <= 2.54 vs. 4.11 for full fine-tuning, all p < 0.001), with scores decreasing at higher ranks–despite maintaining 95–99% conversation completion rates. Cross-domain replication on Zoom support (14 nodes) and insurance claims (55 nodes) at 8B confirms the failure generalizes: LoRA underperforms full fine-tuning by 0.8–2.2 points on average at both r = 32 and r = 128, with the largest gap on the most complex procedure. Quadrupling rank from 32 to 128 provides marginal improvement but does not close the gap. SVD analysis of the weight changes produced by full fine-tuning explains why: across three domains at both 3B and 8B, the mean effective rank of the update ranges from 761 to 1,026, and rank 128 captures only 43–51% of the squared Frobenius norm. Together, these findings establish that for procedural tasks LoRA falls well short of full fine-tuning–a fundamental limitation for agentic applications.
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All authors Simon Dennis, Kevin Shabahang, Hao Guo, Rivaan Patil

Machine Learning · Cross-listed from cs.CY

The Open Source Economic Index of AI Adoption and Capability

We work towards measuring both AI adoption and the capability of AI to perform discrete labor tasks across various occupations. To measure adoption, we develop an open-source economic index that uses publicly available user-LLM chat data and O*NET tasks to replicate studies produced by frontier AI labs, finding that occupations in the finance, computer science, and arts sectors are those with the highest adoption rates. To measure capabilities, we build a system that generates benchmark scenarios grounded in O*NET occupations, tasks, and model-context-protocol (MCP) servers. We test Kimi-k2.5 with an OpenAI agents SDK harness on scenarios across 9 occupations that appear frequently in our index, finding that AI correctly executes high-level workflows but often errs in the granular details (such as specific tool calls used).
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All authors Seamus Somerstep, Aritra Guha, Divesh Srivastava, Yuekai Sun