Papers

Large Language Models (LLMs) have achieved remarkable progress in recent years, driving their adoption across a wide range of domains, including computer security. In reverse engineering, LLMs are increasingly applied to critical tasks such as function and variable name recovery and type inference. However, despite the rapid growth of research in this area, progress has been hindered by the absence of a standardized dataset. Existing studies rely on disparate datasets, preprocessing pipelines, and evaluation metrics, making fair comparisons between approaches difficult and obscuring a clear understanding of LLM capabilities in binary analysis. To address these challenges, we present REBench, a comprehensive benchmark dataset for evaluating LLMs on binary reverse engineering tasks. REBench consolidates a superset of existing datasets, comprising hundreds of millions of lines of source code and a diverse collection of binaries spanning multiple architectures and optimization levels. REBench adopts a knowledge-base-driven methodology that stores byte-level stack information to generate ground truth, ensuring that task difficulty is preserved while maintaining universal applicability. This design enables fair evaluation across tasks while avoiding simplifications that could bias results. As a use case, we apply REBench to measure the reverse engineering performance of LLMs and the result demonstrates difficulties in complex tasks.

Operational weather prediction has long relied on physics-based numerical weather prediction (NWP), whose accuracy comes at the cost of substantial compute and complex simulation workflows. Recent transformer-based forecasters offer efficient data-driven alternatives, however transformers are physics-agnostic models. Additionally, standard transformer encoders evolve representations through discrete layer updates that may be less suited to modeling smooth latent dynamics. In this work, we propose a continuous-depth transformer encoder for weather forecasting that integrates Neural Ordinary Differential Equation (Neural ODE) dynamics within each encoder block. Specifically, we replace discrete residual updates with ODE-based updates solved using adaptive numerical integration. We also introduce a two-branch attention module that combines conventional patch-wise self-attention with an auxiliary branch that applies a derivative operator to attention logits, providing an additional change-sensitive interaction signal. To further align forecasts with governing principles, we propose a customized physics-informed training objective that enforces physical consistency as a soft constraint. We evaluate the proposed method against a standard discrete transformer baseline and an existing continuous-time Neural ODE forecasting variant, demonstrating the importance of PINN-Cast in short term weather forecasting.

Parameter-efficient fine-tuning (PEFT) methods face a tradeoff between adapter size and expressivity: ultra-low-parameter adapters are confined to fixed low-rank subspaces, capping performance even with extended training. We propose BoostLoRA, a gradient-boosting framework that overcomes this limit by iteratively training and merging minimal adapters on the examples the current model gets wrong. A ROTATE SVD basis strategy assigns each round to an orthogonal subspace, so cumulative effective rank grows linearly with the number of rounds while each adapter remains ultra-low-rank. After merging, adapters are discarded, leaving zero inference overhead. On Qwen2.5-3B, BoostLoRA reaches 89.1% on GSM8K and 68.8% on MATH-500, surpassing both the best single-shot ultra-low parameter adapter (TinyLoRA) and full fine-tuning; on code generation it reaches 57.2% on MBPP and 80.4% on HumanEval while full fine-tuning drops below the zero-shot baseline. We also demonstrate cross-architecture transfer on protein binding classification with ESM2-650M and cross-entropy training. BoostLoRA is, to our knowledge, the first PEFT method whose effective rank grows with training, separating per-round parameter cost from total representational capacity.

Causal inference is essential for data-driven decision-making, as it aims to uncover causal relationships from observational data. However, identifying causality remains challenging due to the potential for confounding and the distinction between correlation and causation. While recent advances in causal machine learning and matching algorithms have improved estimation accuracy, these methods often face trade-offs between interpretability and computational efficiency. This paper proposes a novel approach that combines a tree-based discretization technique, tailored for causal inference, with an integer linear programming-based matching algorithm. The discretization ensures approximately linear relationships for control datasets within strata, enabling effective matching, while the optimization framework optimizes for global balance. The resulting algorithm yields computational efficiency and less biased ATT estimates compared to state-of-the-art algorithms. Empirical evaluations demonstrate the proposed method's practical advantages over existing techniques in causal inference scenarios.

Learning rate scheduling has evolved from the single global fixed rate of early SGD to sophisticated layer-wise adaptive strategies. We systematize this evolution into five generations: (Gen1) global fixed learning rates, (Gen2) global scheduling, (Gen3) parameter-level adaptation, (Gen4) layer-level differentiation, and (Gen5) joint layer-time scheduling. We trace the fundamental motivation behind each transition, showing how the shift from one-size-fits-all to tailoring by layer and time addresses the impossible trinity of transfer learning: lower layers require small updates to preserve general knowledge while higher layers need large updates to adapt to new tasks. Building on this taxonomy, we propose Discriminative Adaptive Layer Scaling (DALS), a unified framework that integrates phase-adaptive cosine scheduling, depth-aware Grokfast gradient filtering, and LARS-style trust ratios into a single coherent optimizer. We benchmark 18 strategies including three DALS variants across all five generations on five datasets: synthetic, CIFAR-10 (from scratch), RTE, TREC-6, and IMDb (fine-tuning). On synthetic, DALS achieves the best accuracy at 98.0%, while DALS-Fast reaches 90% in just 3 epochs. The cross-dataset analysis reveals striking regime-dependent patterns – no single strategy wins across all regimes. Critically, STLR+Discriminative, the ULMFiT champion, catastrophically fails on from-scratch tasks (43.6% on TREC-6 from scratch vs. 96.8% with RAdam), confirming that directional decay biases are harmful without pretrained features. DALS avoids either extreme, achieving the best synthetic result while maintaining competitive fine-tuning performance.

Large language model (LLM)-based coding agents increasingly rely on external memory to reuse prior debugging experience, repair traces, and repository-local operational knowledge. However, retrieved memory is useful only when the current failure is genuinely compatible with a previous one; superficial similarity in stack traces, terminal errors, paths, or configuration symptoms can lead to unsafe memory injection. This paper reframes issue-memory use as a selective, risk-sensitive control problem rather than a pure top-k retrieval problem. We introduce RSCB-MC, a risk-sensitive contextual bandit memory controller that decides whether an agent should use no memory, inject the top resolution, summarize multiple candidates, perform high-precision or high-recall retrieval, abstain, or ask for feedback. The system stores reusable issue knowledge through a pattern-variant-episode schema and converts retrieval evidence into a fixed 16-feature contextual state capturing relevance, uncertainty, structural compatibility, feedback history, false-positive risk, latency, and token cost. Its reward design penalizes false-positive memory injection more strongly than missed reuse, making non-injection and abstention first-class safety actions. In deterministic smoke-scale artifacts, RSCB-MC obtains the strongest non-oracle offline replay success rate, 62.5%, while maintaining a 0.0% false-positive rate. In a bounded 200-case hot-path validation, it reaches 60.5% proxy success with 0.0% false positives and a 331.466 microseconds p95 decision latency. The results show that, for coding-agent memory, the key question is not only which memory is most similar, but whether any retrieved memory is safe enough to influence the debugging trajectory.

Pretrial risk assessment tools are used on over one million U.S. defendants each year, yet their use for predicting rare violent re-offense faces a basic statistical barrier. We derive a universal precision bound – the Likelihood Ratio Wall – showing that when violent re-arrest rates are low (2-5%), achieving even a 50% hit rate among people labeled "high risk" (positive predictive value, or PPV) would require tools far more discriminative than current instruments appear to be. For rare outcomes, a tool can have respectable-looking performance metrics and still be wrong most of the time it flags someone as "high risk for violence." We show that post-hoc score recalibration cannot solve this problem because it does not improve the tool's underlying ability to separate true positives from false positives. We further prove a Surveillance Ceiling: when over-policing inflates recorded "risk factors" among those who would not re-offend, the maximum achievable precision is structurally lower for over-policed groups, even at equal offense rates. We translate these results into the Number Needed to Detain (how many people must be detained to prevent one violent offense), and propose that risk reports should communicate this uncertainty explicitly. Our findings suggest that for rare violent outcomes, debates about fairness metrics alone are incomplete: under current data regimes, the available features may not support high-confidence individualized detention decisions.

Nonstationary Gaussian processes (GPs) are essential for modeling complex, locally heterogeneous spatial data. A common modeling approach is the spatial deformation method that warps the domain to recover isotropy. However, this static method does not account for changes in spatial correlation induced by covariates, limiting its ability to predict nonstationary GPs under new covariate conditions. To enable predictive modeling of the deformation method, we propose to model the spatial deformation as a function of covariates. The spaces of diffeomorphic deformations and Euclidean covariate vectors are connected by characterizing deformations as generated by velocity fields living in a Lie algebra. To overcome the estimation instability caused by high-order interactions between multiple covariates in a general Lie algebra, we prove that those interactions can be truncated with a moderate physical assumption. Based on the theoretical results, a concise functional form of deformations driven by multiple covariates can be established, and an efficient estimation-inference algorithm is developed for out-of-sample nonstationary GP prediction with limited covariate-deformation sample pairs. The effectiveness and generalizability of the method are demonstrated on a simulation study and two case studies, in the fields of manufacturing and geostatistics, respectively.

Audio-based stuttering systems to date have been trained for detection – what disfluency is present now – leaving prediction, the capability needed for closed-loop intervention, unstudied at deployable scale. We train a 616K-parameter CNN on SEP-28k (Apple, 20,131 three-second clips) to predict whether the next contiguous clip contains any disfluency. (1) Severity-selective precursor signal: on the episode-grouped test set, aggregate preblock AUC is modest (0.581 [0.542, 0.619]), but stratifying by upcoming event type reveals concentration on clinically severe events – blocks 0.601 [0.554, 0.651] and sound repetitions 0.617 [0.567, 0.667] both exclude chance, while fillers (0.45) and word repetitions (0.49) are at chance. The aggregate objective converges to a severity-selective predictor because severe events carry prosodic precursors; fillers do not. (2) Cross-population transfer: without fine-tuning, the same checkpoint applied to 1,024 pediatric Children-Who-Stutter utterances (FluencyBank Teaching) attains AUC 0.674 detection and 0.655 prediction; DisfluencySpeech and LibriStutter reach 0.58-0.60 AUC. (3) Deployable on-device: lossless export to CoreML (1.19 MB), ONNX (40 KB), TFLite. Neural-Engine latency per 3 s window: 0.25 ms (iPhone 17 Pro Max, A19 Pro) to 0.55 ms (iPhone SE 3rd-gen and M1 Max). A 4 Hz streaming simulation uses 0.54% of the real-time budget. Platt-calibrated outputs (test ECE 0.010, from 0.177 raw). Five negative ablations – output-level Future-Guided Learning, multi-clip GRU, time-axis concatenation, asymmetric focal loss, direct block-targeted training – none improved over the vanilla baseline.

Brain MRI underpins a wide range of neuroscientific and clinical applications, yet most learning-based methods remain task-specific and require substantial labeled data. Here we show that a single self-supervised representation can generalize across heterogeneous brain MRI endpoints. We trained BrainDINO, a self-distilled foundation model, on approximately 6.6 million unlabeled axial slices from 20 datasets encompassing broad variation in population, disease, and acquisition setting. Using a frozen encoder with lightweight task heads, BrainDINO supported transfer across tumor segmentation, neurodegenerative and neurodevelopmental conditions classification, brain age estimation, post-stroke temporal prediction, molecular status prediction, MRI sequence classification, and survival modeling. Across tasks and supervision regimes, BrainDINO consistently equaled or exceeded natural-image and MRI-specific self-supervised baselines, with particularly strong advantages under label scarcity. Representation analyses further showed anatomically organized and pathology-sensitive feature structure in the absence of task-specific supervision. Our findings indicate that large-scale slice-wise self-supervised learning can yield a unified brain MRI representation that supports diverse neuroimaging tasks without volumetric pretraining or full-network fine-tuning, establishing a scalable foundation for robust and data-efficient brain imaging analysis. Code is available at https://github.com/mclwu22/BrainDINO

Graph Neural Networks (GNNs) have emerged as the leading paradigm for link prediction, enabling the inference of missing connections and the anticipation of potential future links. However, existing reviews lack systematic exploration specifically targeting underlying GNN architectures and diverse graph structures. To address this critical gap, this paper provides a comprehensive review of GNN-based link prediction from a novel and dedicated GNN perspective. We propose an innovative taxonomy that categorizes recent advancements based on techniques and applications. From a technique perspective, we focus on key GNN encoder architectures, including GCN-based, GAE-based, GAT-based, and GFormer-based methods, discussing their strengths and limitations. From an application perspective, we highlight prominent use cases of link prediction in knowledge graphs and recommendation systems, demonstrating their real-world impact. In addition, we examine the current challenges and discuss promising future directions.

Surveys of hallucination classify errors by how an output relates to its source, and often explain them by the model's structure: attention retrieves by association, the maximum-likelihood objective has no term for truth, and left-to-right decoding commits to early tokens. Data, on this account, makes these failures worse rather than causing them. The account is usually argued rather than tested. We test it with interventions that need only sampling access. Study 1 holds pretraining data, tokenizer and scale fixed and swaps attention for a state-space mixer, using five Pythia/Mamba pairs from 130M to 2.8B parameters and four further attention models, on 111 facts presented with a planted false or a planted true statement. Swapping the mixer leaves free-recall failure unchanged (both 2.8B models answer 3 of 200 SimpleQA questions), but it changes what happens to a defect in the input. From 410M upwards, every attention model repeats the planted falsehood more often than its matched state-space model (2.8B: 650 vs. 566 of 666 items, p = 2.5e-20), also on facts both models know, while the state-space models can still read planted facts they did not know. Study 2 replaces the first wrong fact in 111 erroneous answers from three instruction-tuned models. The correct fact cuts the share of answers with a downstream error from 92.5% to 48.1%, but a different wrong fact works as well (p = 0.38), and the models give the right answer in isolation on only 2 of 111 items. The structural account survives in a narrower form. The mixing component decides whether a defect in the context becomes an output error, commitment decides how an error spreads, and on long-tail questions the first error comes from missing knowledge, not from a suppressed truth.

Reasoning-based Large Language Models (LLMs) like PO4ISR have set new benchmarks in session-based recommendation. However, the reproducibility of their reasoning capabilities across diverse semantic domains remains unexplored. In this work, we conduct a rigorous reproducibility study of PO4ISR to assess its generalization limits. Our analysis reveals a critical failure mode: standard reasoning prompts suffer from severe contextual drift in long sessions, leading to performance degradation on semantically complex datasets like Games and Bundle. To quantify and resolve this stability gap, we introduce PO4ISR++, a robustness-enhanced implementation that integrates reflexive prompting and consistent rank detection. Unlike the original static prompting strategy, our approach dynamically adapts to cross-domain cues. We benchmark both the original implementation and our robust variant on ML-1M, Games, and Bundle. Our results confirm that while the original model struggles in new domains, our reproducible extension restores performance, yielding a stabilized gain of up to 54% on Games and 96% on Bundle. We release open-source artifacts, including the reproduced baseline and our enhanced framework, to facilitate reliable future research in LLM-based recommendation.

Anomaly detection in dynamic networks is critical for applications from cybersecurity to industrial monitoring, yet existing methods face challenges in energy efficiency, temporal precision, and adaptability. This paper introduces ASTDP-GAD, a novel Adaptive Spiking Temporal Dynamics Plasticity framework for Graph Anomaly Detection that integrates spiking graph neural networks with STDP learning for energy-efficient neuromorphic detection in dynamic networks. Our framework unifies spiking neural computation, STDP learning, and graph-based anomaly detection through the following key innovations: temporal spike graph encoding with adaptive Leaky Integrate-and-Fire (LIF) dynamics; LIF-based graph attention with lateral inhibition; event-driven hypergraph memory with STDP-inspired prototype updates; spike rate contrast pooling based on spiking irregularity; adaptive STDP layers capturing causal temporal relationships; and multi-scale temporal convolution with multi-factor anomaly fusion. Theoretical analysis provides rigorous guarantees: spike encoding preserves input information with resolution scaling linearly in simulation steps and hidden dimension; LIFGAT approximates any continuous attention function; hypergraph memory converges to optimal prototypes; contrast pooling achieves provable anomaly selection bounds; STDP learning converges stably; and multi-factor fusion produces calibrated scores with up to $5\times$ variance reduction. Extensive experiments on nine datasets on both dynamic and static graphs demonstrate superior anomaly detection accuracy while maintaining biological plausibility and energy efficiency for neuromorphic deployment.

Malaria, childhood acute respiratory infection, and child undernutrition together account for over two million deaths annually in children under five, with the burden concentrated in low and middle-income countries where climate variability modulates transmission, exposure, and nutritional outcomes. Routine health surveillance in these settings remains sparse and reactive. Satellite-derived representations of the Earth's surface offer a scalable, low-cost complement to traditional covariates, yet their utility as predictors of population health outcomes is poorly characterised. We summarise findings from three studies evaluating AlphaEarth Foundations 64-dimensional satellite embeddings as predictors of population health outcomes, focusing on vulnerable populations. The studies span infectious disease (malaria, respiratory infection) and stunting. In each study, embeddings provide predictive value at sufficient spatial granularity: (i) malaria prediction across Nigeria shows consistent per-region R^2 gains; (ii) childhood acute respiratory infection prediction across 11 DHS countries increases pooled R^2 from 0.157 to 0.206 across three tree-based estimators; (iii) stunting prediction across 35 countries is neutral at country level due to collinearity with fixed effects. The stunting case is currently limited by lack of DHS cluster-level coordinates, which is the next key experiment.

Understanding how vegetation loss alters rainfall remains a major challenge in climate and hydrological science, as deforestation modifies precipitation through heterogeneous, seasonal and nonlinear land-atmosphere feedbacks. Existing models struggle to capture these dynamics: convection is parameterised at coarse scales, tipping behaviour is poorly constrained, and rainfall-deforestation analyses are limited to multi-decadal timescales. Therefore, many approaches resolve correlations rather than causal effects, limiting our ability to anticipate hydrological disruption. Using a neural-network model for hourly rainfall prediction, combined with pathway diagnostics and sensitivity analyses, we examine how vegetation perturbations reorganise rainfall across space, intensity regimes, and timescales under deforestation. We assess whether the model captures physically consistent dependencies linking vegetation, atmospheric state, and precipitation, and whether sustained canopy loss induces threshold behaviour. The model accurately predicts rainfall occurrence and intensity (Spearman = 0.84, F1 = 0.93, ROC-AUC = 0.98) and learns temporally ordered dependencies aligned with ecohydrological theory. Sensitivity analyses reveal rapid, asymmetric responses to vegetation loss: heavy rainfall (20-50 mm/h) declines by up to 7% under sustained deforestation, while light rainfall (0.1-1 mm/h) increases by 4%. Rainfall entropy rises by 1.3%, and dry-season intensity increases by 0.3-0.5% per 0.5% forest-cover loss, with strongest impacts in the north-western Amazon and Andean foothills. Threshold analysis reveals a sharp decline in precipitating area fraction after 2-3 months of sustained vegetation change in sensitive regions. These results demonstrate that data-driven approaches uncover process-relevant land-atmosphere coupling and highlight growing hydrological vulnerability in the Amazon.

EEG microstate analysis segments continuous brain electrical activity into brief, quasi-stable topographic configurations that reflect discrete functional brain states. Conventional approaches such as Modified K-Means operate directly in electrode space with hard assignment, offering no learned latent representation, no generative decoder, and no mechanism to decode latent configurations into verifiable scalp topographies, limiting both model transparency and interpretability. To address this, we present a Convolutional Variational Deep Embedding (Conv-VaDE) model that jointly learns topographic reconstruction and probabilistic soft clustering in a shared latent space. Conv-VaDE enables generative decoding of cluster prototypes into verifiable scalp topographies, replacing opaque hard partitioning with probabilistic soft assignment. A polarity invariance scheme and a four-dimensional grid search over cluster count (K from 3 to 20), latent dimensionality, network depth, and channel width are conducted to systematically reveal how each architectural design choice shapes the quality, stability, and interpretability of learned EEG microstate representations. The model is evaluated on the LEMON resting-state eyes-closed EEG dataset with ten participants using topographic template formation, clustering stability, and global explained variance (GEV). The architecture search reveals that depth L = 4 appears consistently across all 18 best-performing configurations, yielding a best-case GEV of 0.730 and a silhouette of 0.229 at K = 4 across the model sweeps, where moderately deep networks with compact channel widths and small latent dimensionality dominate across the full K range. These results establish that principled architecture search, rather than model scale, is the key to interpretable and stable EEG microstate discovery via variational deep embedding.

This study investigates how automated and interoperable research infrastructures can accelerate experimental materials research, using battery formation as a case study. We introduce a methodological framework that integrates the FINALES and Kadi Research Data Management ecosystems, enabling coordinated experiment execution, data management, and analysis across distributed research infrastructures. The FINALES framework orchestrates experiment planning and execution on the POLiS Materials Acceleration Platform, while Kadi handles data management, visualization, experiment selection, and persistent storage. This interoperability enables reproducible, coordinated, end-to-end experimental workflows that connect automated systems and human-operated processes across multiple research sites. To showcase the framework's capabilities, we investigate the formation process of sodium-ion coin cells, a critical step that influences cell lifetime. Using a dataset generated through the proposed infrastructure, we analyze the relationships between formation parameters and electrochemical performance. A Gaussian process model is employed to identify regions associated with favorable performance within the investigated parameter domain while quantifying predictive uncertainty, highlighting where additional experimental evidence would be most informative. The presented workflow demonstrates that interoperable, automated infrastructures can support experimental campaigns, enhance data consistency and traceability, and support reproducible, data-driven analysis. While demonstrated through a battery application, the framework provides a general methodology for integrating distributed experimental platforms with RDM systems, transferable across materials science and engineering domains.

Large language models (LLMs) and multimodal large models (MLLMs) are increasingly used for transportation tasks such as regulation question answering, traffic management support, engineering review, and autonomous-driving scene reasoning. Yet transportation workflows are rule-intensive, computation-intensive, safety-critical, and inherently multimodal. Existing general benchmarks provide limited evidence of whether a model can apply regulations correctly, perform verifiable engineering calculations, or interpret traffic scenes reliably, while the small number of public transportation benchmarks remain narrow in scope and rarely support fine-grained diagnosis across text, images, and point-cloud data. To address this gap, we present TRIP-Evaluate, an open multimodal benchmark for large models in transportation. The benchmark organizes 837 items using a role-task-knowledge taxonomy that covers vehicle, traffic-management, traveler, and planning-and-design functions. Each item is annotated with capability, modality, and difficulty labels, enabling diagnosis from overall accuracy down to specific failure modes. The current release includes 596 text items, 198 image items, and 43 point-cloud items. TRIP-Evaluate also standardizes item construction, quality control, prompting, decoding, and scoring to improve cross-model comparability. Results on a diverse panel of models show that text-based performance is improving, but substantial weaknesses remain in multi-step engineering calculation, rule-constrained reasoning, multimodal scene understanding, and point-cloud understanding. Overall, TRIP-Evaluate provides a reproducible, diagnosable, and engineering-aligned evaluation baseline for model selection, regression testing, and safer deployment in transportation applications.

Generalized Category Discovery (GCD) aims to categorize unlabelled instances from both known and unknown classes by transferring knowledge from labelled data of known classes. Existing methods assume all data comes from a single domain, yet real-world unlabelled data often exhibits domain shifts alongside semantic shifts. We study GCD under domain shifts and propose three frameworks that adapt foundation models, ranging from self-supervised vision models to vision-language models. (i) HiLo disentangles domain and semantic features through multi-level feature extraction and mutual information minimization, combined with PatchMix augmentation and curriculum sampling. (ii) HLPrompt extends HiLo with semantic-aware spatial prompt tuning to suppress background and domain noise. (iii) VLPrompt leverages vision-language models via factorized textual prompts and cross-modal consistency regularization. The three methods share core design principles while operating on different foundation backbones, making them suitable for different deployment scenarios. Extensive experiments on synthetic corruptions and real-world multi-domain shifts demonstrate consistent improvements over strong baselines. Project page: https://visual-ai.github.io/hilo/

Groundwater in the Densu Basin is increasingly threatened by heavy metal contamination, but conventional methods fail to capture the statistical complexity and spatial heterogeneity of pollution indicators. A key challenge is modelling the Heavy Metal Pollution Index (HPI), which is typically skewed and affected by correlated contaminants, leading to biased predictions without transformation. This study develops a predictive framework integrating response transformations with nested cross-validated ensemble machine learning. Three transformations (raw, log, and Gaussian copula) were applied to HPI and evaluated across six learners: support vector regression (SVM), $k$-nearest neighbours (k-NN), CART, Elastic Net, kernel ridge regression, and a stacked Lasso ensemble. Raw-scale models produced deceptively high fits (Elastic Net and stacked ensemble $R^2 \approx 1.0$), suggesting over-optimism. The log transformation stabilised variance (SVM: $R^2 = 0.93$, RMSE $= 0.18$; k-NN: $R^2 = 0.92$, RMSE $= 0.20$). The Gaussian copula gave the most reliable results: stacked ensemble $R^2 = 0.96$ (RMSE $= 0.19$), with other learners maintaining high accuracy. Copula-based models improved residuals and produced spatially plausible maps. DBSCAN clustering revealed Fe and Mn as primary HPI contributors, consistent with regional hydrogeochemistry. Limitations include reliance on random (not spatial) cross-validation and basin-specific scope. Future work should explore spatial validation and other geological settings. Overall, distribution-aware ensembles with clustering diagnostics offer robust, interpretable assessments of groundwater contamination.

Anticipating traffic accidents is a critical yet unresolved problem for autonomous driving, hindered by the inherent complexity of modeling interactions between road users and the limited availability of diverse, large-scale datasets. To address these issues, we propose a dual-path framework. On the one hand, we employ a video synthesis pipeline that, guided by structured prompts, derives feature distributions from existing corpora and produces high-fidelity synthetic driving scenes consistent with the statistical patterns of real data. On the other hand, we design a graph neural network enriched with semantic cues, enabling dynamic reasoning over both spatial and semantic relations among participants. To validate the effectiveness of our approach, we release a new benchmark dataset containing standardized, finely annotated video sequences that cover a broad spectrum of regions, weather, and traffic conditions. Evaluations across existing datasets and our new benchmark confirm notable gains in both accuracy and anticipation lead time, highlighting the capacity of the proposed framework to mitigate current data bottlenecks and enhance the reliability of autonomous driving systems.

Traffic accidents are routinely documented in textual reports, yet physically grounded accident reconstruction remains difficult because detailed scene measurements and expert reconstructions are scarce, costly and hard to scale. Here we formulate accident reconstruction from publicly accessible reports and scene measurements as a parameterized multimodal learning problem. We construct CISS-REC, a dataset of 6,217 real-world accident cases curated from the NHTSA Crash Investigation Sampling System, and develop a reconstruction framework that grounds report semantics to road topology and participant attributes, reconstructs lane consistent pre-impact motion, and refines collision relevant interactions through localized geometric reasoning and temporal allocation. Our method outperforms representative baselines on CISS-REC, achieving the strongest overall reconstruction fidelity, including improved accident point accuracy and collision consistency. These results show that public accident reports can serve as scalable computational substrates for quantitatively verifiable accident reconstruction, with potential value for traffic safety analysis, simulation and autonomous driving research.

In the LLM era, many symbolic and structured problems are presented to models through 1D text serialization. Yet some such problems are natively two-dimensional: their relevant relations, such as row–column correspondence or spatial adjacency, are defined by position in a 2D layout rather than by sequential order. This raises a representational question: does preserving the same symbolic entries in a 1D sequence also preserve the relational structure needed for computation? We study this issue through the lens of serialization friction: the representational mismatch in which the same underlying task instances and entries are still present, but relations that depend on layout become implicit under 1D serialization. The study uses a controlled synthetic testbed of three tasks: matrix transpose, Conway's Game of Life, and LU decomposition. In each task, the same instances are presented either as 1D text serialization or as their native 2D layout rendered as an image. Across this testbed, 1D serialization degrades more sharply as task size grows, and errors under serialization exhibit spatially structured patterns, suggesting that this presentation choice is consequential within our testbed. To further interpret these results, we add supplementary analyses that include a within-visual probe and an additional comparison of the two input presentations under the mixed-training transpose setting. These findings suggest that, for layout-defined tasks, reducing inputs to 1D serialization is not a neutral choice of representation.

This paper introduces AutoREC, an open-source Python platform for developing, training and evaluating reinforcement learning (RL) agents that automatically generate equivalent circuit models (ECMs) from electrochemical impedance spectroscopy (EIS) data. Although ECMs are widely used to interpret EIS measurements, their identification typically relies on manual trial-and-error, requiring domain expertise and limiting scalability, particularly in autonomous experimental pipelines such as self-driving laboratories. In AutoREC, ECM generation is formulated as a Markov decision process in which an RL agent sequentially modifies a circuit topology based on the current state, available actions and feedback from the resulting model. The platform supports an end-to-end workflow encompassing EIS preprocessing with selectable impedance representations, agent setup and training, ECM generation for new measurements and visualization-based evaluation and analysis of agent decision-making. AutoREC implements a configurable Double Deep Q-Network agent with prioritized experience replay and a dedicated deadloop mitigation strategy for navigating the complex circuit-generation action space efficiently. To demonstrate the platform, we trained a representative agent on 1350 synthetic spectra from five reference circuit families, evaluated it on 150 held-out synthetic spectra and applied it to 32 previously unseen experimental spectra from battery, corrosion, oxygen evolution reaction and CO2 reduction systems. These case studies illustrate the end-to-end capabilities of AutoREC while revealing challenges associated with experimental complexity and limited training-data coverage. The demonstrated agent serves as a reference implementation; AutoREC provides an extensible foundation through which users can develop and evaluate agents tailored to their specific electrochemical systems and research objectives.

Time-series classification (TSC) has advanced significantly with deep learning, yet most models rely solely on raw numerical inputs, overlooking alternative representations. While texture-based encodings such as Gramian Angular Fields (GAF) and Recurrence Plots (RP) convert time series into 2D images, they often require heavy preprocessing and yield less intuitive representations. In contrast, chart-based visualizations offer more interpretable alternatives and show promise in specific domains; however, their effectiveness remains underexplored, with limited systematic evaluation across chart types, visual encoding choices, and datasets. In this work, we introduce VTBench, a systematic and extensible framework that re-examines TSC through multimodal fusion of raw sequences and chart-based visualizations. VTBench generates lightweight, human-interpretable plots – line, area, bar, and scatter, providing complementary views of the same signal. We develop a modular architecture supporting multiple fusion strategies, including single-chart visual-numerical fusion, multi-chart visual fusion, and full multimodal fusion with raw inputs. Through experiments across 31 UCR datasets, we show that: (1) chart-only models are competitive in selected settings, particularly on smaller datasets; (2) combining multiple chart types can improve accuracy by capturing complementary visual cues; and (3) multimodal models improve or maintain performance when visual features provide non-redundant information, but may degrade accuracy when they introduce redundancy. We further distill practical guidelines for selecting chart types, fusion strategies, and configurations. VTBench establishes a unified foundation for interpretable and effective multimodal time-series classification.

We present dm-PhiSNet, a physically constrained PhiSNet-based equivariant model that predicts one-electron reduced density matrices (1-RDMs) directly from molecular geometries in an atomic-orbital (AO) basis for accelerated self-consistent field (SCF) workflows. Training follows a two-stage schedule with progressively introduced physically motivated objectives, and the resulting predictions are refined by a lightweight analytic block. This block enforces electron-number conservation, drives the 1-RDM toward generalized idempotency in the AO metric, and regularizes the occupation spectrum of the Löwdin-orthogonalized density. Across six closed-shell systems – H$_2$O, CH$_4$, NH$_3$, HF, ethanol, and NO$_3^-$ – the refined 1-RDMs provide SCF initial guesses that substantially reduce iteration steps by 49–81% relative to standard initializations. Beyond SCF acceleration, the learned 1-RDMs yield accurate one-shot total energies and Hellmann–Feynman atomic forces without force supervision, indicating that the model captures chemically meaningful electronic structure. These results demonstrate that combining equivariant learning with analytic constraint enforcement provides a simple, general route to solver-ready density-matrix initializations and accelerated SCF workflows.

Drifting models are capable one-step generative models trained to follow a drifting field. The field combines attractive and repulsive softmax-weighted centroids over the data and current-generator distributions. In practice, only a minibatch of $n$ samples from each distribution is available, and each centroid is approximated by an empirical estimate. In this paper, we begin by showing that the minibatch centroid is in general a biased estimator of the target centroid, with a pointwise $O(1/n)$ bias arising from softmax self-normalization. Correcting this bias requires the expectation over the full distribution, which is intractable. We instead approximate the leading bias term from in-batch statistics and propose Analytical Bias Correction (ABC), a closed-form plug-in adjustment. We prove that ABC reduces the bias from $O(1/n)$ to $O(1/n^2)$, introduces no first-order increase in total variance, and preserves convex-hull containment of the corrected centroid. In practice, ABC requires only two additional lines of code and has negligible wall-time overhead under compiled execution. Toy experiments confirm the theoretical $O(1/n)$ and $O(1/n^2)$ scaling. On CIFAR-10, ABC reduces FID and trains faster, with the largest gains at small $n$, where the bias is most significant.

Remaining Useful Life (RUL) estimation is a critical component of Prognostics and Health Management (PHM), enabling proactive maintenance scheduling and reducing unplanned failures in industrial equipment. This paper presents a comparative study of machine learning approaches for RUL estimation on the NASA C-MAPSS turbofan engine dataset: classical baselines (Ridge Regression, Polynomial Ridge, and XGBoost), a 1D Convolutional Neural Network (CNN), and a Long Short-Term Memory (LSTM) network. All models are evaluated on the FD001 and FD003 subsets under an identical preprocessing pipeline to ensure a fair comparison. Among raw-sequence models, the LSTM achieves RMSE of 14.93 and 14.20 on FD001 and FD003 respectively, outperforming the deep LSTM reported by Zheng et al.~\cite{paper} (RMSE 16.14 and 16.18) despite using a simpler single-layer architecture. The 1D CNN achieves RMSE of 16.97 on FD001 and 15.68 on FD003, demonstrating competitive performance on FD003 while producing more conservative RUL predictions on FD001. Ridge Regression is evaluated on raw and engineered features, while other classical models use only engineered inputs. XGBoost achieves an RMSE of 13.36 on FD003, highlighting the competitiveness of nonlinear modeling.

Tool-calling agents are evaluated on tool selection, parameter accuracy, and scope recognition, yet LLM trajectory assessments remain inherently post-hoc. Disconnected from the active execution loop, such assessments identify errors that are usually addressed through prompt-tuning or retraining, and fundamentally cannot course-correct the agent in real time. To close this gap, we move evaluation into the execution loop at inference time: a specialized reviewer agent evaluates provisional tool calls prior to execution, shifting the paradigm from post-hoc recovery to proactive evaluation and error mitigation. In practice, this architecture establishes a clear separation of concerns between the primary execution agent and a secondary review agent. As with any multi-agent system, the reviewer can introduce new errors while correcting others, yet no prior work to our knowledge has systematically measured this tradeoff. To quantify this tradeoff, we introduce Helpfulness-Harmfulness metrics: helpfulness measures the percentage of base agent errors that feedback corrects; harmfulness measures the percentage of correct responses that feedback degrades. These metrics directly inform reviewer design by revealing whether a given model or prompt provides net positive value. We evaluate our approach on BFCL (single-turn) and Tau2-Bench (multi-turn stateful scenarios), achieving +5.5% on irrelevance detection and +7.1% on multi-turn tasks. Our metrics reveal that reviewer model choice is critical: the reasoning model o3-mini achieves a 3:1 benefit-to-risk ratio versus 2.1:1 for GPT-4o. Automated prompt optimization via GEPA provides an additional +1.5-2.8%. Together, these results demonstrate a core advantage of separating execution and review: the reviewer can be systematically improved through model selection and prompt optimization, without retraining the base agent.