Papers

Q-learning is a fundamental algorithmic primitive in reinforcement learning. This paper develops a new framework for analyzing constant step-size tabular Q-learning from a switching linear system (SLS) viewpoint. In particular, we derive a stochastic SLS representation of the Q-learning error, and a finite-time error analysis through the joint spectral radius (JSR) of the corresponding SLS model, where the JSR is the exact worst-case exponential rate of the associated SLS. To the best of our knowledge, this is the first convergence rate analysis of standard Q-learning whose leading exponential rate is expressed through the JSR. The resulting rate is tied to the intrinsic worst-case exponential rate of the direct SLS representation and can be sharper than row-sum upper bounds when those bounds are conservative. We further prove that the JSR of Q-learning equals the largest spectral radius among the deterministic-policy modes and give an exact linear programming characterization that can be evaluated to any prescribed accuracy.

Hallucinations in Speech Large Language Models (SpeechLLMs) pose significant risks, yet existing detection methods typically rely on gold-standard outputs that are costly or impractical to obtain. Moreover, hallucination detection methods developed for text-based LLMs do not directly capture audio-specific signals. We investigate four attention-derived metrics: AUDIORATIO, AUDIOCONSISTENCY, AUDIOENTROPY, and TEXTENTROPY, designed to capture pathological attention patterns associated with hallucination, and train lightweight logistic regression classifiers on these features for efficient inference-time detection. Across automatic speech recognition and speech-to-text translation tasks, evaluations on Qwen-2-Audio and Voxtral-3B show that our approach outperforms uncertainty-based and prior attention-based baselines on in-domain data, achieving improvements of up to +0.23 PR-AUC, and generalises to out-of-domain ASR settings. We further find that strong performance can be achieved with approximately 100 attention heads, improving out-of-domain generalisation compared to using all heads. While effectiveness is model-dependent and task-specific training is required, our results demonstrate that attention patterns provide a valuable tool for hallucination detection in SpeechLLMs.

Structure-based drug discovery faces the dual challenge of accurately capturing 3D protein-ligand interactions while navigating ultra-large chemical spaces to identify synthetically accessible candidates. In this work, we present a unified framework that addresses these challenges by combining contrastive 3D structure encoding with autoregressive molecular generation conditioned on commercial compound spaces. First, we introduce an SE(3)-equivariant transformer that encodes ligand and pocket structures into a shared embedding space via contrastive learning, achieving competitive results in zero-shot virtual screening. Second, we integrate these embeddings into a multimodal Chemical Language Model (MCLM). The model generates target-specific molecules conditioned on either pocket or ligand structures, with a learned dataset token that steers the output toward targeted chemical spaces, yielding candidates with favorable predicted binding properties across diverse targets.

The goal of machine learning is to find models that minimize prediction error on data that has not yet been seen. Its operational paradigm assumes access to a dataset $S$ and articulates a scheme for evaluating how well a given model performs on an arbitrary sample. The sample can be $S$ (in which case we speak of “in-sample” performance) or some entirely new $S'$ (in which case we speak of “out-of-sample” performance). Traditional analysis of generalization assumes that both in- and out-of-sample data are i.i.d.\ draws from an infinite population. However, these probabilistic assumptions cannot be verified even in principle. This paper presents an alternative view of generalization through the lens of sensitivity analysis of solutions of optimization problems to perturbations in the problem data. Under this framework, generalization bounds are obtained by purely deterministic means and take the form of variational principles that relate in-sample and out-of-sample evaluations through an error term that quantifies how close out-of-sample data are to in-sample data. Statistical assumptions can then be used ex post to characterize the situations when this error term is small (either on average or with high probability).

Construction workers are highly vulnerable to heat stress, yet tools that translate real-time physiological data into actionable safety intelligence remain scarce. This study addresses this gap by developing and evaluating deep learning models, specifically a baseline Long Short-Term Memory (LSTM) network and an attention-based LSTM, to predict heat stress among 19 workers in Saudi Arabia. Using Garmin Vivosmart 5 smartwatches to monitor metrics such as heart rate, HRV, and oxygen saturation, the attention-based model outperformed the baseline, achieving 95.40% testing accuracy and significantly reducing false positives and negatives. With precision, recall, and F1 scores of 0.982, this approach not only improves predictive performance but also offers interpretable results suitable for integration into IoT-enabled safety systems and BIM dashboards, advancing proactive, informatics-driven safety management in the construction industry.

Transformer-based scientific foundation models are increasingly deployed in high-stakes settings, but current architectures give deterministic outputs and provide limited support for calibrated predictive uncertainty. We propose Stochastic Attention, a lightweight sample-average inference-time modification that randomizes attention by replacing softmax weights with normalized multinomial samples controlled by a single concentration parameter, and produces predictive ensembles without retraining. To set this parameter, we introduce a calibration objective that matches the stochastic attention output with the target, yielding an efficient univariate post-hoc tuning problem. We evaluate this mechanism on scientific foundation models for weather and time-series forecasting, as well as a regression task. Across benchmarks against baseline methods, Stochastic Attention achieves the strongest native calibration and the sharpest prediction intervals at comparable calibration, with adaptation costs nearly three orders of magnitude lower than the next-best baseline. Code is available at https://github.com/UQUH/StochasticAttention.

This technical note revisits the relationship between RaBitQ and TurboQuant under a unified comparison framework. We compare the two methods in terms of methodology, theoretical guarantees, and empirical performance, using a reproducible, transparent, and symmetric setup. Our results show that, despite the claimed advantage of TurboQuant, TurboQuant performs worse than RaBitQ in most tested settings of inner-product estimation, nearest-neighbor search and KV cache quantization. We further find that several reported runtime and recall results in the TurboQuant paper could not be reproduced from the released implementation under the stated configuration. Overall, this note clarifies the shared structure and genuine differences between the two lines of work, while documenting reproducibility issues in the experimental results reported by the TurboQuant paper.

Cross-site scripting (XSS) remains a persistent web security vulnerability, especially because obfuscation can change the surface form of a malicious payload while preserving its behavior. These transformations make it difficult for traditional and machine learning-based detection systems to reliably identify attacks. Existing approaches for generating obfuscated payloads often emphasize syntactic diversity, but they do not always ensure that the generated samples remain behaviorally valid. This paper presents a structured pipeline for generating and evaluating obfuscated XSS payloads using large language models (LLMs). The pipeline combines deterministic transformation techniques with LLM-based generation and uses a browser- based runtime evaluation procedure to compare payload behavior in a controlled execution environment. This allows generated samples to be assessed through observable runtime behavior rather than syntactic similarity alone. In the evaluation, an untuned baseline language model achieves a runtime behavior match rate of 0.15, while fine-tuning on behavior-preserving source-target obfuscation pairs improves the match rate to 0.22. Although this represents a measurable improvement, the results show that current LLMs still struggle to generate obfuscations that preserve observed runtime behavior. A downstream classifier evaluation further shows that adding generated payloads does not improve detection performance in this setting, although behavior- filtered generated samples can be incorporated without materially degrading performance. Overall, the study demonstrates both the promise and the limits of applying generative models to adversarial security data generation and emphasizes the importance of runtime behavior checks in improving the quality of generated data for downstream detection systems.

Decentralized optimization enables multiple devices to learn a global machine learning model while each individual device only has access to its local dataset. By avoiding the need for training data to leave individual users' devices, it enhances privacy and scalability compared to conventional centralized learning, where all data has to be aggregated to a central server. However, decentralized optimization has traditionally been viewed as a necessary compromise, used only when centralized processing is impractical due to communication constraints or data privacy concerns. In this study, we show that decentralization can paradoxically accelerate convergence, outperforming centralized methods in the number of iterations needed to reach optimal solutions. Through examples in logistic regression and neural network training, we demonstrate that distributing data and computation across multiple agents can lead to faster learning than centralized approaches, even when each iteration is assumed to take the same amount of time, whether performed centrally on the full dataset or decentrally on local subsets. This finding challenges longstanding assumptions and reveals decentralization as a strategic advantage, offering new opportunities for more efficient optimization and machine learning.

The consensus that GCN, GraphSAGE, GAT, and EvolveGCN outperform feature-only baselines on the Elliptic Bitcoin Dataset is widely cited but has not been rigorously stress-tested under a leakage-free evaluation protocol. We perform a seed-matched inductive-versus-transductive comparison and find that this consensus does not hold. Under a strictly inductive protocol, Random Forest on raw features achieves F1 = 0.821 and outperforms all evaluated GNNs, while GraphSAGE reaches F1 = 0.689 +/- 0.017. A paired controlled experiment reveals a 39.5-point F1 gap attributable to training-time exposure to test-period adjacency. Additionally, edge-shuffle ablations show that randomly wired graphs outperform the real transaction graph, indicating that the dataset's topology can be misleading under temporal distribution shift. Hybrid models combining GNN embeddings with raw features provide only marginal gains and remain substantially below feature-only baselines. We release code, checkpoints, and a strict-inductive protocol to enable reproducible, leakage-free evaluation.

Reinforcement learning (RL) for LLM post-training faces a fundamental design choice: whether to use a learned critic as a baseline for policy optimization. Classical theory favors critic-based methods such as PPO for variance reduction, yet critic-free alternatives like GRPO have gained widespread adoption due to their simplicity and competitive performance. We show that in sparse-reward settings, a learned critic can inject estimation noise that exceeds the state signal it captures, increasing rather than reducing advantage variance. By casting baseline selection as a Kalman filtering problem, we unify PPO and GRPO as two extremes of the Kalman gain and prove that explained variance (EV), computable from a single training batch, identifies the exact boundary: positive EV indicates the critic reduces variance, while zero or negative EV signals that it inflates variance. Building on this insight, we propose Explained Variance Policy Optimization (EVPO), which monitors batch-level EV at each training step and adaptively switches between critic-based and batch-mean advantage estimation, provably achieving no greater variance than the better of the two at every step. Across four tasks spanning classical control, agentic interaction, and mathematical reasoning, EVPO consistently outperforms both PPO and GRPO regardless of which fixed baseline is stronger on a given task. Further analysis confirms that the adaptive gating tracks critic maturation over training and that the theoretically derived zero threshold is empirically optimal.

Batch Normalization (BN) is a cornerstone of deep learning, yet it fundamentally breaks down in micro-batch regimes (e.g., 3D medical imaging) and non-IID Federated Learning. Removing BN from deep architectures, however, often leads to catastrophic training failures such as vanishing gradients and dying channels. We identify that standard activation functions, like Swish and ReLU, exacerbate this instability in BN-free networks due to their non-zero-centered nature, which causes compounding activation mean-shifts as network depth increases. In this technical communication, we propose Zero-Centered Swish (ZC-Swish), a drop-in activation function parameterized to dynamically anchor activation means near zero. Through targeted stress-testing on BN-free convolutional networks at depths 8, 16, and 32, we demonstrate that while standard Swish collapses to near-random performance at depth 16 and beyond, ZC-Swish maintains stable layer-wise activation dynamics and achieves the highest test accuracy at depth 16 (51.5%) with seed 42. ZC-Swish thus provides a robust, parameter-efficient solution for stabilizing deep networks in memory-constrained and privacy-preserving applications where traditional normalization is unviable.

Federated prognostics enable clients (e.g., companies, factories, and production lines) to collaboratively develop a failure time prediction model while keeping each client's data local and confidential. However, traditional federated models often assume homogeneity in the degradation processes across clients, an assumption that may not hold in many industrial settings. To overcome this, this paper proposes a personalized federated prognostic model designed to accommodate clients with heterogeneous degradation processes, allowing them to build tailored prognostic models. The prognostic model iteratively facilitates the underlying pairwise collaborations between clients with similar degradation patterns, which enhances the performance of personalized federated learning. To estimate parameters jointly using decentralized datasets, we develop a federated parameter estimation algorithm based on proximal gradient descent. The proposed approach addresses the limitations of existing federated prognostic models by simultaneously achieving model personalization, preserving data privacy, and providing comprehensive failure time distributions. The superiority of the proposed model is validated through extensive simulation studies and a case study using the turbofan engine degradation dataset from the NASA repository.

Reasoning language models often lack the calibrated confidence needed for reliable deployment, particularly when correctness labels are unavailable and sampling budgets are limited. We introduce Binary Agreement for Self-consistency Calibration (BASC), which uses self-consistency as an unlabeled proxy for correctness without constructing costly self-consistency targets for each calibration query. Our key observation is that agreement between an anchor response and a single independent probe is a Bernoulli observation whose conditional mean is the anchor's latent self-consistency. Pooling these observations across unlabeled queries, BASC supports both recalibrating existing confidence scores and learning more discriminative scores before recalibration, using as few as two responses per calibration query and only one at deployment. The use of binary isotonic recalibration provides a distribution-free calibration guarantee with respect to latent self-consistency. Across 5 tasks and 9 reasoning models, BASC substantially improves calibration with respect to correctness.

Sequential Recommendation (SR) aims to predict the next interaction of a user based on their behavior sequence, where complementary relations often provide essential signals for predicting the next item. However, mainstream models relying on sparse co-purchase statistics often mistake spurious correlations (e.g., due to popularity bias) for true complementary relations. Identifying true complementary relations requires capturing the fine-grained item semantics (e.g., specifications) that simple cooccurrence statistics would be unable to model. While recent semantics-based methods utilize discrete semantic codes to represent items, they typically aggregate semantic codes into coarse item representations. This aggregation process blurs specific semantic details required to identify complementarity. To address these critical limitations and effectively leverage semantics for capturing reliable complementary relations, we propose a Complementary-Aware Semantic Transition (CAST) framework that introduces a new modeling paradigm built upon semantic-level transitions. Specifically, a semantic-level transition module is designed to model dynamic transitions directly in the discrete semantic code space, effectively capturing fine-grained semantic dependencies often lost in aggregated item representations. Then, a complementary prior injection module is designed to incorporate LLM-verified complementary priors into the attention mechanism, thereby prioritizing complementary patterns over co-occurrence statistics. Experiments on multiple e-commerce datasets demonstrate that CAST consistently outperforms the state-of-the-art approaches, achieving up to 17.6% Recall and 16.0% NDCG gains with 65x training acceleration. This validates its effectiveness and efficiency in uncovering latent item complementarity beyond statistics. The code will be released upon acceptance.

Knowledge Graph Embeddings (KGEs) support a wide range of downstream tasks over Knowledge Graphs (KGs). In practice, KGs evolve as new entities and facts are added, motivating Continual Knowledge Graph Embedding (CKGE) methods that update embeddings over time. Current CKGE approaches address catastrophic forgetting (i.e., the performance degradation on previously learned tasks) primarily by limiting changes to existing embeddings. However, we show that this view is incomplete. When new entities are introduced, their embeddings can interfere with previously learned ones, causing the model to predict them in place of previously correct answers. This phenomenon, which we call entity interference, has been largely overlooked and is not accounted for in current CKGE evaluation protocols. As a result, the assessment of catastrophic forgetting becomes misleading, and CKGE methods performance is systematically overestimated. To address this issue, we introduce a corrected CKGE evaluation protocol that accounts for entity interference. Through experiments on multiple benchmarks, we show that ignoring this effect can lead to performance overestimation of up to 25%, particularly in scenarios with significant entity growth. We further analyze how different CKGE methods and KGE models are affected by the different sources of forgetting, and introduce a catastrophic forgetting metric tailored to CKGE.

Federated learning (FL) is a key paradigm for distributed model learning across decentralized data sources. Communication in each FL round typically consists of two phases: (i) distributing the global model from a server to clients, and (ii) collecting updated local models from clients to the server for aggregation. This paper focuses on a type of FL where communication between a client and the server is relay-based over dynamic networks, making routing optimization essential. A typical scenario is in-orbit FL, where satellites act as clients and communicate with a server (which can be a satellite, ground station, or aerial platform) via multi-hop inter-satellite links. This paper presents a comprehensive tractability analysis of routing optimization for in-orbit FL under different settings. For global model distribution, these include the number of models, the objective function, and routing schemes (unicast versus multicast, and splittable versus unsplittable flow). For local model collection, the settings consider the number of models, client selection, and flow splittability. For each case, we rigorously prove whether the global optimum is obtainable in polynomial time or the problem is NP-hard. Together, our analysis draws clear boundaries between tractable and intractable regimes for a broad spectrum of routing problems for in-orbit FL. For tractable cases, the derived efficient algorithms are directly applicable in practice. For intractable cases, we provide fundamental insights into their inherent complexity. These contributions fill a critical yet unexplored research gap, laying a foundation for principled routing design, evaluation, and deployment in satellite-based FL or similar distributed learning systems.

Graph representation learning has achieved notable success in encoding graph-structured data into latent vector spaces, enabling a wide range of downstream tasks. However, these node representations remain opaque and difficult to interpret. Existing explainability methods primarily focus on supervised settings or on explaining individual representation dimensions, leaving a critical gap in explaining the overall structure of node representations. In this paper, we propose TACENR (Task-Agnostic Contrastive Explanations for Node Representations), a local explanation method that identifies not only attribute features but also proximity and structural ones that contribute the most in the representation space. TACENR builds on contrastive learning, through which we learn a similarity function in the representation space, revealing which are the features that play an important role in the representation of a node. While our focus is on task-agnostic explanations, TACENR can be applied to supervised scenarios as well. Experimental results demonstrate that proximity and structural features play a significant role in shaping node representations and that our supervised variant performs comparably to existing task-specific approaches in identifying the most impactful features.

Predicting driver intention from neurophysiological signals offers a promising pathway for enhancing proactive safety in advanced driver assistance systems, yet remains challenging in real-world driving due to EEG signal non-stationarity and the complexity of cognitive-motor preparation. This study proposes and evaluates an EEG-based driver intention prediction framework using a synchronised multi-sensor platform integrated into a real electric vehicle. A real-world on-road dataset was collected across 32 driving sessions, and 12 deep learning architectures were evaluated under consistent experimental conditions. Among the evaluated architectures, TSCeption achieved the highest average accuracy (0.907) and Macro-F1 score (0.901). The proposed framework demonstrates strong temporal stability, maintaining robust decoding performance up to 1000 ms before manoeuvre execution with minimal degradation. Furthermore, additional analyses reveal that minimal EEG preprocessing outperforms artefact-handling pipelines, and prediction performance peaks within a 400-600 ms interval, corresponding to a critical neural preparatory phase preceding driving manoeuvres. Overall, these findings support the feasibility of early and stable EEG-based driver intention decoding under real-world on-road conditions. Code: https://github.com/galosaimi/Mind2Drive.

The evaluation of machine learning models typically relies mainly on performance metrics based on loss functions, which risk to overlook changes in performance in relevant subgroups. Auditing tools such as SliceFinder and SliceLine were proposed to detect such groups, but usually have conceptual disadvantages, such as the inability to directly address continuous covariates. In this paper, we introduce FairTree, a novel algorithm adapted from psychometric invariance testing. Unlike SliceFinder and related algorithms, FairTree directly handles continuous, categorical, and ordinal features without discretization. It further decomposes performance disparities into systematic bias and variance, allowing a categorization of changes in algorithm performance. We propose and evaluate two variations of the algorithm: a permutation-based approach, which is conceptually closer to SliceFinder, and a fluctuation test. Through simulation studies that include a direct comparison with SliceLine, we demonstrate that both approaches have a satisfactory rate of false-positive results, but that the fluctuation approach has relatively higher power. We further illustrate the method on the UCI Adult Census dataset. The proposed algorithms provide a flexible framework for the statistical evaluation of the performance and aspects of fairness of machine learning models in a wide range of applications even in relatively small data.

High-fidelity measurements of continuum physical fields are essential for scientific discovery and engineering design but remain challenging under sparse and constrained sensing. Conventional reconstruction methods typically rely on fixed sensor layouts, which cannot adapt to evolving physical states. We propose LASER, a unified, closed-loop framework that formulates active sensing as a Partially Observable Markov Decision Process (POMDP). At its core, LASER employs a continuum field latent world model that captures the underlying physical dynamics and provides intrinsic reward feedback. This enables a reinforcement learning policy to simulate ”what-if” sensing scenarios within a latent imagination space. By conditioning sensor movements on predicted latent states, LASER navigates toward potentially high-information regions beyond current observations. Our experiments demonstrate that LASER consistently outperforms static and offline-optimized strategies, achieving high-fidelity reconstruction under sparsity across diverse continuum fields.

Memristive devices present a promising foundation for next-generation information processing by combining memory and computation within a single physical substrate. This unique characteristic enables efficient, fast, and adaptive computing, particularly well suited for deep learning applications. Among recent developments, the memristive-friendly echo state network (MF-ESN) has emerged as a promising approach that combines memristive-inspired dynamics with the training simplicity of reservoir computing, where only the readout layer is learned. Building on this framework, we propose memristive-friendly parallelized reservoirs (MARS), a simplified yet more effective architecture that enables efficient scalable parallel computation and deeper model composition through novel subtractive skip connections. This design yields two key advantages: substantial training speedups of up to 21x over the inherently lightweight echo state network baseline and significantly improved predictive performance. Moreover, MARS demonstrates what is possible with parallel memristive-friendly reservoir computing: on several long sequence benchmarks our compact gradient-free models substantially outperform strong gradient-based sequence models such as LRU, S5, and Mamba, while reducing full training time from minutes or hours down seconds or even only a few hundred milliseconds. Our work positions parallel memristive-friendly computing as a promising route towards scalable neuromorphic learning systems that combine high predictive capability with radically improved computational efficiency, while providing a clear pathway to energy-efficient, low-latency implementations on emerging memristive and in-memory hardware.

Scientific discovery often requires many cycles of proposing, testing, and refining candidate solutions. Language models can increasingly participate in these loops, but simply generating more attempts does not ensure progress: parallel searches may duplicate one another and iterative refinement may become trapped in poor directions. The central challenge is therefore not only to scale AI-driven discovery, but to structure that scaling so that evaluation signals compound over time. Here we introduce SimpleTES (Simple Test-time Evaluation-driven Scaling), a framework that focuses on the structured scaling of AI discovery loops, organizing evaluator queries across independent trajectories, iterative refinement, local candidate selection, and the selective reuse of evaluated histories. Drawing on structural features of scientific communities, SimpleTES uses a single open-source GPT-OSS model to establish new state-of-the-art solutions across 28 open-ended problems in diverse scientific domains ranging from quantum physics and astronomy to biology, AI, and mathematics. These include a 24.5% reduction in quantum circuit compilation overhead, up to 23% lower propulsive cost for deep-space trajectories, a 2.17x faster lasso-path solver, an 8.5% lower-error whole-brain neural-activity predictor, the fastest reported TriMul kernel, and new mathematical constructions beyond prior human or AI records. We further post-train the model for long-horizon discovery by assigning each attempt the final outcome of the trajectory it helped produce. This improves performance on both training and held-out mathematics problems, further advancing the frontier. Together, these results establish structured scaling as a general mechanism for advancing AI scientific discovery.

This study aims to develop and improve machine learning-based post-processing models for precipitation, temperature, and wind speed predictions using the Mesoscale Model (MSM) dataset provided by the Japan Meteorological Agency (JMA) for 18 locations across Japan, including plains, mountainous regions, and islands. By incorporating meteorological variables from grid points surrounding the target locations as input features and applying feature selection based on correlation analysis, we found that, in our experimental setting, the LightGBM-based models achieved lower RMSE than the specific neural-network baselines tested in this study, including a reproduced CNN baseline, and also generally achieved lower RMSE than both the raw MSM forecasts and the JMA post-processing product, MSM Guidance (MSMG), across many locations and forecast lead times. Because precipitation has a highly skewed distribution with many zero cases, we additionally examined Tweedie-based loss functions and event-weighted training strategies for precipitation forecasting. These improved event-oriented performance relative to the original LightGBM model, especially at higher rainfall thresholds, although the gains were site dependent and overall performance remained slightly below MSMG.

Online federated learning (OFL) has emerged as a popular framework for decentralized decision-making over continuous data streams without compromising client privacy. However, the adversary model assumed in standard OFL typically precludes any potential benefits of parallelization. Further, it fails to adequately capture the different sources of statistical variation in OFL problems. In this paper, we extend the OFL paradigm by integrating a stochastically extended adversary (SEA). Under this framework, the loss function remains fixed across clients over time. However, the adversary dynamically and independently selects the data distribution for each client at each time. We propose the \algoOFL{} algorithm to solve this problem, which utilizes online stochastic gradient descent at the clients, along with periodic global aggregation via the server. We establish bounds on the global network regret over a time horizon \(T\) for two classes of functions: (1) for smooth and convex losses, we prove an \(\mathcal{O}(\sqrt{T})\) bound, and (2) for smooth and strongly convex losses, we prove an \(\mathcal{O}(\log T)\) bound. Through careful analysis, we quantify the individual impact of both spatial (across clients) and temporal (over time) data heterogeneity on the regret bounds. Consequently, we identify a regime of mild temporal variation (relative to stochastic gradient variance), where the network regret improves with parallelization. Hence, in the SEA setting, our results improve the existing pessimistic worst-case results in online federated learning.

The rapid growth of chemical literature has generated vast amounts of unstructured data, where reaction information is particularly valuable for applications such as reaction predictions and drug design. However, the prohibitive cost of expert annotation has led to a scarcity of training data, severely hindering the performance of automatic reaction extraction. In this work, we conduct a systematic study of active learning for chemical reaction extraction. We integrate six uncertainty- and diversity-based strategies with pretrained transformer-CRF architectures, and evaluate them on product extraction and role labeling task. While several methods approach full-data performance with fewer labeled instances, learning curves are often non-monotonic and task-dependent. Our analysis shows that strong pretraining, structured CRF decoding, and label sparsity limit the stability of conventional active learning strategies. These findings provide practical insights for the effective use of active learning in chemical information extraction.

Concept Bottleneck Models (CBMs) route predictions exclusively through a clinically grounded concept layer, binding interpretability to concept-label consistency. When a dataset contains concept-level inconsistencies, identical concept profiles mapped to conflicting diagnosis labels create an unresolvable bottleneck that imposes a hard ceiling on achievable accuracy. In this paper, we apply rough set theory to the Derm7pt dermoscopy benchmark and characterize the full extent and clinical structure of this inconsistency. Among 305 unique concept profiles formed by the 7 dermoscopic criteria of the 7-point melanoma checklist, 50 (16.4%) are inconsistent, spanning 306 images (30.3% of the dataset). This yields a theoretical accuracy ceiling of 92.1%, independent of backbone architecture or training strategy for CBMs that exclusively operate with hard concepts. In addition, we characterize the conflict-severity distribution, identify the clinical features most responsible for boundary ambiguity, and evaluate two filtering strategies with quantified effects on dataset composition and CBM interpretability. Symmetric removal of all boundary-region images yields Derm7pt+, a fully consistent benchmark subset of 705 images with perfect quality of classification and no hard accuracy ceiling. Building on this filtered dataset, we present a hard CBM evaluated across 19 backbone architectures from the EfficientNet, DenseNet, ResNet, and Wide ResNet families. Under symmetric filtering, explored for completeness, EfficientNet-B5 achieves the best label F1 score (0.85) and label accuracy (0.90) on the held-out test set, with a concept accuracy of 0.70. Under asymmetric filtering, EfficientNet-B7 leads across all four metrics, reaching a label F1 score of 0.82 and concept accuracy of 0.70. These results establish reproducible baselines for concept-consistent CBM evaluation on dermoscopic data.

Fine-tuning Large Language Models (LLMs) remains structurally uncertain despite parameter-efficient methods such as Low-Rank Adaptation (LoRA), as the layer-specific roles of internal representations are poorly understood, leading to heuristic decisions about where adaptation should be applied. We model the evolution of hidden states as a high-dimensional geometric trajectory and propose using the Ramer-Douglas-Peucker (RDP) algorithm, a parameter-free and training-free polygon simplification method that preserves global structural transitions while eliminating locally redundant changes, to identify critical breakpoints along the representation path. Crucially, we use these geometric pivots not merely for analysis, but as a direct decision signal for determining which layers should be adapted during parameter-efficient fine-tuning. By integrating this geometry-aware layer selection strategy into LoRA fine-tuning of Qwen3-8B-Base, we achieve superior performance on MMLU-Math using only 13 RDP-selected layers (81.67%), significantly outperforming both full 36-layer adaptation (79.32%) and random 13-layer selection (75.56%), as well as the baseline Qwen3-8B-Base model (74.25%). These results demonstrate that leveraging the intrinsic geometry of representation trajectories provides a robust, interpretable, and training-free signal for optimizing layer selection during model adaptation.

Neural processes are meta-learning models that map context sets to predictive distributions. While inspired by stochastic processes, NPs do not generally satisfy the Kolmogorov consistency conditions required to define a valid stochastic process. This inconsistency is widely acknowledged but poorly understood. Practitioners note that NPs work well despite the violation, without quantifying what this means. We address this gap by defining the conditioning consistency gap, a KL divergence measuring how much a conditional neural process's (CNP) predictions change when a point is added to the context versus conditioned upon. Our main results show that for CNPs with bounded encoders and Lipschitz decoders, the consistency gap is $O(1/n^2)$ in context size $n$, and that this rate is tight. These bounds establish the precise sense in which CNPs approximate valid stochastic processes. The inconsistency is negligible for moderate context sizes but can be significant in the few-shot regime.

Neural operators are widely used to approximate solution maps of complex physical systems. In many applications, however, the goal is not to recover the full solution trajectory, but to summarize the solution trajectory via a scalar target quantity (e.g., a functional such as time spent in a target range, time above a threshold, accumulated cost, or total energy). In this paper, we introduce DOPE (debiased neural operator): a semiparametric estimator for such target quantities of solution trajectories obtained from neural operators. DOPE is broadly applicable to settings with both partial and irregular observations and can be combined with arbitrary neural operator architectures. We make three main contributions. (1) We show that, in contrast to DOPE, naive plug-in estimation can suffer from first-order bias. (2) To address this, we derive a novel one-step, Neyman-orthogonal estimator that treats the neural operator as a high-dimensional nuisance mapping between function spaces, and removes the leading bias term. For this, DOPE uses a weighting mechanism that simultaneously accounts for irregular observation designs and for how sensitive the target quantity is to perturbations of the underlying trajectory. (3) To learn the weights, we extend automatic debiased machine learning to operator-valued nuisances via Riesz regression. We demonstrate the benefits of DOPE across various numerical experiments.