Machine Learning

Clustering is widely used across the sciences as the foundation for downstream data-driven scientific discoveries. However, clustering results are highly sensitive to the choice of algorithm, preprocessing, and the number of clusters $k$, producing scientific claims that are often not reproducible. The current state of the art for validating clustering solutions consists of clustering validation indices (CVIs) such as Silhouette, Davies-Bouldin, and Calinski-Harabasz, which rely on geometric assumptions that break down on the heavy-tailed, high-dimensional, and nonlinearly structured data encountered in biomedical research. Resampling-based alternatives - grounded in the ideas of clustering stability and generalizability - have been proposed but remain scattered across specialized tools with no unified, accessible software. We fill this gap with CARVE (Cluster Analysis with Resampling for Validation and Exploration), an open-source Python and R package that jointly evaluates multiple clustering algorithms and hyperparameters, returning stability and generalizability diagnostics at the global, cluster, and sample level together with principled selection rules and consensus-based cluster labels. Across six synthetic benchmarks CARVE consistently recovers near-optimal clusterings where classical indices degrade substantially. On experimental genomics and proteomics data sets, CARVE recovers finer biological structure when classical CVIs collapse entirely. CARVE is available with a scikit-learn-compatible Python API and an analogous R interface compatible with Seurat workflows.

Reliable measurement of income and consumption is essential for monitoring poverty and inequality in low- and middle-income countries, yet full household surveys are costly and difficult to implement regularly. This paper examines whether reduced survey instruments can preserve key distributional information. We apply Random Forest Recursive Feature Elimination (RF-RFE) to the 2018/19 Nigeria General Household Survey-Panel to identify the income sources, consumption categories and household characteristics that best classify individuals within the welfare distribution. The analysis focuses on three outcomes: poverty status, location in the quintile distribution and position relative to the Gini-based inequality line. The survey's post-planting and post-harvest periods allow us to assess performance under different seasonal contexts. Results show that RF-RFE achieves strong classification accuracy with few predictors. For consumption, poverty status and inequality-line position are accurately predicted using a small set of expenditure categories, while quintile classification reaches about 80 percent accuracy for seasonal consumption and 60--65 percent for annual consumption predicted from a single seasonal visit. For income, poverty status reaches around 90 percent accuracy with five predictors, and inequality-line position is largely captured by labour earnings. The findings suggest that machine-learning methods can help improve survey design and reduce data requirements while retaining much of the distributional information needed to measure and monitor poverty and inequality.

Measuring statistical dependency between high-dimensional random variables is a fundamental task in data science and machine learning. Neural mutual information (MI) estimators offer a promising avenue, but they typically require costly iterative optimization for each new dataset, making them impractical for real-time applications. We present InfoAtlas, a foundation model-like architecture that eliminates this bottleneck by directly inferring MI in a single forward pass. Pretrained on large-scale synthetic data with rich dependence patterns, InfoAtlas learns to identify diverse dependence structures and predict MI directly from the dataset. Comprehensive experiments demonstrate that InfoAtlas matches state-of-the-art neural estimators in accuracy while achieving $100\times$ speedup, can flexibly handle varying dimensions and sample sizes through a single unified model, and generalizes effectively to complex, real-world scenarios. By reformulating MI estimation as an inference task, InfoAtlas establishes a foundation for real-time dependency analysis.

We are witnessing a surge in observations of the cosmic dawn (CD) and epoch of reionisation (EoR), driving an increasing demand for fast and robust theoretical interpretation frameworks. In response, machine learning (ML), and emulation in particular, has emerged as a powerful approach to accelerate and enhance inference pipelines. In this work, we present 21cmEMUv3, an emulator trained on 21cmFASTv3 simulations that model both atomically and molecularly cooling galaxies. 21cmEMUv3 is conditioned on $σ_8$ and ten astrophysical parameters to produce seven summary observables: (i) the cylindrical 21cm power spectrum (PS), emulated for the first time at such high resolution and accuracy across a wide redshift range of $z \sim$ 6--30; (ii) the spherically-averaged 21cm PS; (iii) the mean neutral fraction of the intergalactic medium (IGM); (iv) the mean 21cm spin temperature; (v) the global 21cm signal; (vi) the ultraviolet (UV) luminosity functions (LFs); and (vii) the Thomson scattering optical depth. Notably, the cylindrical 21cm PS is emulated via score-based diffusion, while the remaining six summaries are emulated via long-short term memory (LSTM) networks, all achieving sub-percent median accuracy. We use the emulator to reinterpret current 21cm PS upper limits from HERA, for the first time using state-of-the-art hydrodynamical simulations to inform priors on star formation inside molecularly cooling galaxies. We find that our inferred soft-band X-ray luminosity per unit star formation rate is consistent with extrapolations of high-mass X-ray binaries to the low-metallicity regimes expected in the first galaxies, excluding values below $10^{39.2}$ erg s$^{-1}M^{-1}_\odot \rm{yr}$ at $95\%$ confidence. Finally, we produce forecasts for the detection of the cosmic 21cm PS with the Square Kilometre Array for different array configurations. The 21cmEMU package is publicly available.

Standard machine learning pipelines often admit many near-optimal models. These "Rashomon sets" pose a range of challenges and opportunities for uncertainty-aware, robust decision making. They allow users to incorporate domain knowledge and preferences that would otherwise be difficult to specify directly in an objective, and they quantify diversity among valid models for a given training dataset and objective function. However, computation of Rashomon sets, even for simple, interpretable model classes such as sparse decision trees, continues to require immense memory and runtime resources. We present PRAXIS, an algorithm to approximate this Rashomon set with orders of magnitude improvement in runtime and memory usage. We validate that PRAXIS regularly recovers almost all of the full Rashomon set. PRAXIS allows researchers and practitioners to scalably model the Rashomon set for real-world datasets. Code for PRAXIS is available at https://github.com/zakk-h/PRAXIS

Advances in machine learning and computational power have unlocked the predictive potential of the human genome, yet biologists now demand that these models also elucidate the underlying biological mechanisms. While interpretable machine learning (IML) techniques have been increasingly applied to bridge this gap, there has been a pervasive reliance on anecdotal validation: the vast majority of research relies on a single IML method and reports only isolated successful instances. Through a benchmarking study on transcription factor binding, we demonstrate the risks of current practices. We show that different IML methods can often (1) yield contradictory explanations for the same predictions, (2) fail to localize known regulatory motifs, and (3) fail to faithfully reflect the model's internal decision process. In light of this, we argue for a validation framework analogous to clinical trials: just as trials require rigorous design and adverse-event reporting, genomic interpretability must move beyond cherry-picked plausibility toward systematic assessment of consistency, faithfulness, and biological validity. To facilitate this, we propose a tiered framework to guide rigorous evaluation and reporting of genomic IML methods.

Differentiating between oyster species is important for developing new commercial oyster species suited to production systems and is critical for traceability in seafood supply chains. Common methods, such as DNA profiling, are destructive and time consuming. The possibility of using hyperspectral imaging (HSI) for discriminating between Black-Lip rock (BL) and Sydney rock (SR) oysters was investigated. Live BL and SR samples (N = 156) were scanned with a HSI camera (950-2515nm). Partial Least Square Discriminant Analysis and Convolutional Neural Networks were trained with Monte Carlo Cross Validation to distinguish BL and SR oysters from the spectral reflectance of their left and rights valves. The PLS-DA model successfully distinguished between the species from both the left and right valves with a median test set classification accuracy of 100%, out performing the CNN with 83% and 96% respectively. Elemental and mineralogical composition in the surface and cross-section of oyster valves were measured with electron microscopy. Analysis of the right valve revealed a greater number of layers in BL compared to SR (4 vs 2). The concentrations of carbon and oxygen varied in the outer layer of the right valves, with BL being rich in carbon and SR being rich in oxygen. The variation in carbon and oxygen concentrations observed between BL and SR right valves may reflect differences in the relative abundance or composition of chitin and glycoproteins. This is supported by model-derived wavelength importance corresponding to vibrational modes of functional groups characteristic of these compounds. Transmittance analysis revealed that light was transmitted through the valves, around the valve edges, indicating that the spectral signatures may have been influenced by the other valve or the meat. Ultimately, the findings highlight an effective rapid, non-destructive methodology for oyster species.

High-dimensional biomedical data, such as cell-by-gene matrices, are increasingly generated temporally. However, Manifold Learning algorithms, like t-SNE and UMAP, cannot incorporate time-ordering in their layouts, obfuscating the dynamics of cell types or other classes. As a solution, we present IRIS, a new Manifold Learning algorithm that structures layouts both chronologically and by manifold topology. IRIS can visualize a wide range of dynamic biomedical data, including scRNA-seq, comparative metagenomics, and literature.

Machine learning (ML) training and inference often process data sets far exceeding GPU memory capacity, forcing them to rely on PCIe for on-demand tensor transfers, causing critical transfer bottlenecks. Lossy compression has been proposed to relieve bottlenecks but introduces workload-dependent accuracy loss, making it complex or even prohibitive to use in existing ML deployments. We explore lossless compression as an alternative that avoids this deployment complexity. We identify where lossless compression can be integrated into ML pipelines while minimizing interference with GPU execution. Based on our findings, we introduce Invariant Bit Packing (IBP), a novel lossless compression algorithm designed to minimize data transfer time for ML. IBP identifies and eliminates invariant bits across groups of tensors, improving throughput through GPU-optimized decompression that leverages warp parallelism, low-overhead bit operations, and asynchronous PCIe transfers. We provide easy-to-use APIs, showcasing them by adding IBP support to GNN training, as well as DLRM and LLM inference frameworks. IBP achieves, on average, 74% faster GNN training, 180% faster DLRM embedding lookup, and 24% faster LLM inference.

This work introduces mathematical morphology-an established visual computing theory-into machine learning to exploit shape and density aspects often overlooked by standard techniques. We propose a fast clustering algorithm based on morphological reconstruction that accurately preserves cluster shapes and density. This scheme offers unique features: an intrinsic sense of maximal clusters, cost-free noise removal, and diverse growth patterns controlled by structuring elements.Additionally, we propose a novel distance metric combining Minkowski and Chebyshev distances, highly efficient for morphological dilations. In $Z^2$ discrete neighbourhood iterations, it is roughly 1.3 times faster than Manhattan and 329.5 times faster than Euclidean distances. When evaluated using a k-Nearest Neighbours (k-NN) classifier across 33 UCI datasets against 14 other distances, our metric achieved above-average accuracies most frequently (26 of 33 cases) and the best overall accuracy in 9 cases.Finally, we introduce novel morphological classifiers. Unlike current literature, this proposal uniquely models shape, density, and fractal information in datasets.

Engine Health Management (EHM) depends on reliable forecasting of Remaining Useful Life (RUL) and on tracking thermal indicators such as turbine gas temperature (TGT). In practice, real-world fleet data are heterogeneous and non-stationary, and point predictions alone are insufficient for risk-aware maintenance decisions. This paper presents a multi-task scientific machine learning framework for turbine prognostics that jointly predicts turbine gas temperature untrimmed (TGTU), Delta Turbine Gas Temperature (DTGT), and RUL, with quantified uncertainty in the form of prediction intervals whose empirical coverage is evaluated. A shared sequence encoder (convolutional front-end with residual bidirectional LSTM layers and attention pooling) feeds task-specific heads, including mean--variance estimation for probabilistic regression and, optionally, a survival head for threshold-based event modeling. The framework is designed to be tunable via a small set of practitioner-facing parameters (e.g., DTGT thresholding rules and RUL target construction) so that deployment can align with in-house policies and proprietary criteria. The predictive performance of the proposed framework is evaluated using both point and interval metrics, including mean absolute error (MAE), prediction interval coverage probability (PICP), mean prediction interval width (MPIW), and the coverage--width criterion (CWC). Results are reported both in aggregate and stratified by flight phase and maintenance segment to highlight operational-context effects and to support uncertainty-aware monitoring.

Effective prognostics and health management of modern engines relies on accurate turbine gas temperature predictions and robust uncertainty quantification to ensure reliability and safety. This paper investigates five major approaches for constructing prediction intervals -- namely the Delta method, Bayesian Monte Carlo Dropout, Bootstrap method, Lower-Upper Bound Estimation, and Mean-Variance Estimation -- as a means of capturing the uncertainty in neural network predictions of turbine gas temperature. Each approach is implemented within a unified experimental framework that employs cross-validation for hyperparameter selection, repeated train-test splits for performance robustness, and multiple metrics to evaluate both the accuracy and tightness of the intervals. In particular, Coverage Probability, Normalized Mean Prediction Interval Width, and the Coverage Width-based Criterion are measured to comprehensively assess each method's reliability and sharpness. Experiments conducted on a representative turbine gas temperature dataset reveal distinct trade-offs among the five methods in terms of interval coverage, width, and stability. These findings provide a practical guide for selecting and tuning prediction interval methods in engine health management and prognostics, ensuring both interpretability and precision in real-world applications.

Ground truth datasets play a fundamental role as reference values in the training and evaluation of machine learning models. This position paper argues that ground truths are not neutral objective measurements that are naturally given, but instead that they are constructed by arrangements of humans and technologies. We argue that the ML community will benefit from articulating and discussing these often invisible or unreported choices and acknowledging that reference data sets are contingent, not universal. Focusing on the situated and context-dependent nature of ground truths can improve reliability by enabling a better informed perspective on where, when, and how the datasets, and the models they have shaped, can best be used. We argue for increasing `situated reliability' which includes articulating the limits and strengths of models and their truth claims. Finally, paying more attention to the construction of ground truths can support transparency, accountability, and interdisciplinary work.

We evaluate the climate simulation capabilities of ArchesWeather and ArchesWeatherGen, two machine learning models originally trained for weather forecasting and evaluated up to a 10-day lead time. ArchesWeather is a deterministic model, while ArchesWeatherGen is a probabilistic flow-matching model leveraging ArchesWeather's forecasts, enabling ensemble-based uncertainty quantification. In this work, we adapt these models to act as forced atmospheric models by using additional conditioning on the monthly mean sea surface temperature (SST) and sea ice cover (SIC) as boundary conditions. In particular, we follow the AI Model Intercomparison Project (AIMIP) Phase 1 protocol, which, analogous to the Atmospheric Model Intercomparison Project (AMIP), proposes a standardized experimental setup to evaluate the climate skill of ML-based forced atmospheric models. We present a comprehensive evaluation of both models under these conditions, including comparison against numerical climate models, ablation studies that examine key design choices in the extension, and an analysis of forced versus unforced configurations. Despite being originally developed for weather forecasting, we demonstrate that forced configurations of ArchesWeather and ArchesWeatherGen produce stable long-term climate simulations, have a stable annual cycle, and capture the drift of many climate variables. The models faithfully reproduce ERA5's climatology, large-scale circulations and interannual variability, and they capture the tails of the distributions.

Reproducibility is fundamental to the scientific method, yet remains a critical challenge in machine learning. Contributing factors include underspecified execution details and brittle software environments. Human-centric remedies, such as checklists and manual verification, help but require intensive effort and fail to scale. To address this, we introduce Croissant Tasks: a declarative, machine-actionable metadata format that abstracts low-level implementation details into high-level specifications. This format enables conceptual reproducibility: verifying claims via independent, agent-generated implementations rather than brittle source code replication. We contribute: (1) the Croissant Tasks specification, formally decoupling task problem from solution; (2) an automated LLM pipeline that retrofits existing benchmarks into this format; and (3) empirical validation showing autonomous agents can ingest these specifications to generate functional, accurate reproduction pipelines from scratch. We envision this format as a new foundation for automated and conceptual reproducibility in machine learning.

While Membership Inference Attacks (MIAs) are the prevailing method for identifying training data, their application has expanded into privacy auditing and machine unlearning. Nevertheless, the field lacks a systematic framework for evaluating how different contexts affect MIA efficacy. Without such a characterization, practitioners risk deploying algorithms that perform well on benchmarks but become statistically irrelevant when faced with the nuances of specific, real-world datasets. To bridge this gap and provide actionable insights, we introduce a comprehensive evaluation framework that systematically characterizes privacy risks across the entire machine learning pipeline, spanning data, architectures, algorithms, and post-training modules. Designed to inherently capture diverse operational contexts, our framework rigorously evaluates state-of-the-art MIAs across a broad spectrum of training configurations. To account for varying misclassification costs in real-world deployments, we employ three complementary metrics: Balanced Accuracy for symmetric costs, alongside TPR at low FPR (or TNR at low FNR) for asymmetric scenarios where false alarms or missed detections are strictly penalized. Furthermore, recognizing that existing MIAs assume divergent adversary capabilities, we formalize two standardized threat models and adapt these attacks into corresponding variants to ensure an equitable benchmark. Extensive empirical evaluations demonstrate that the efficacy of specific MIA methodologies is highly sensitive to the assumed threat models and chosen evaluation metrics. Ultimately, we distill these findings into actionable guidelines and provide a ready-to-use auditing toolkit, empowering practitioners to conduct better privacy assessments.

As machine learning(ML) systems evolve to continual adaptation, each re-training cycle uses compute, annotation, and energy. We introduce TIMEGATE, a policy layer managing adaptation by budgeting time, labeling, training, and evaluation. TIMEGATE emits a metric-availability signal M for partial vs. full-evaluation decisions. We validate: (i) labeling outperforms training by 2.3x on Adult tabular; (ii) it transfers to LLaMA-3.1-8B + QLoRA on SST-2 (accuracy 0.80 to 0.96; M =1 in 35/36 runs); (iii) M is informative, 28-cell sensitivity shows M drops to 0.81 at tight thresholds; (iv) 100-cycle simulation achieves 66% evaluation-compute savings with no silent mis-promotions; (v) 10%-slice evaluation on LLaMA uses 89% less wall-clock and energy on a single H200 (ratios agree to 0.2%).

Neural networks trained under different hyperparameter settings can fall into distinct training "regimes," with consistent behavior within regimes and qualitative differences across regimes. In this paper, we study such multi-regime behavior in scientific machine learning (SciML) models through a regime-aware diagnostic framework that jointly analyzes performance, training dynamics, and loss-landscape geometry. We identify three key findings: (i) a consistent three-regime structure emerges across many standard SciML models, different constraint enforcements, and various optimizer designs; (ii) optimization effectiveness is regime-specific, with no single method performing well across all regimes; and (iii) SciML models can exhibit fine-grained failure modes that can challenge conventional interpretations of standard loss-landscape metrics. Our results provide an approach to establish a unified, task-oblivious perspective on failure modes in SciML and to inform regime-aware guidance for improving robustness. We validate these findings across widely-used SciML models, including physics-informed neural networks, neural operators, and neural ordinary differential equations, on benchmarks spanning representative ordinary and partial differential equations.

In modern nuclear physics experiments, identifying events of interest is challenging for nuclear reaction studies with the active target Time Projection Chamber (TPC). In this work, machine learning techniques are employed to analyze the complex data of the 12C + 12C fusion reaction from a TPC named MATE (multi-purpose active-target time projection chamber for nuclear experiments). Specifically, we successfully applied Residual Neural Network (ResNet-50, ResNet-34 and ResNet-18) and Visual Geometry Group (VGG-19) to classify elastic scattering and fusion reaction events from the 12C + 12C reaction. The classification results of the four models are nearly identical, with accuracies of approximately 97% for the simulated data and 90% for the experimental data. Moreover, these approaches successfully identify some events that are misclassified by traditional methods. These models are also applied to classify events from different fusion reaction channels, with classification accuracies of approximately 95% on simulated data. In addition, a Convolutional Neural Network (CNN) model is developed to reconstruct the reaction vertex, providing an alternative strategy for vertex reconstruction. These results indicate that machine learning techniques can effectively classify reaction events from different channels and reconstruct the reaction vertex, thereby paving the way for future analyses of complex nuclear reaction data.

Scintillation detectors with excellent timing resolution enable more precise localization of radiation sources in positron emission tomography, leading to substantial improvements in diagnostic capability for diseases such as cancer and dementia. At the extreme timing precision required for such applications at the picosecond scale, detector performance is governed by the microscopic dynamics of scintillation photons generated within the detector and their subsequent detection processes. However, detector signals have conventionally been treated only as collective responses of many photons due to structural constraints inherent to photodetectors. In this study, we overcome this fundamental limitation using deep learning, enabling direct access to the timing information of individual photons. The proposed method estimates photon-by-photon arrival times directly from detector waveforms without requiring any modification to the detector structure; the method operates on an event-by-event basis without ground-truth labels by integrating an unsupervised learning framework with a physically informed detector-response model. Through comprehensive validation combining Monte Carlo simulation and experimental measurements across various detector configurations, we experimentally demonstrate improved timing resolution, visualized depth-of-interaction-dependent photon transport, and classified Cherenkov and scintillation photons based on the estimated photon-level timing information using a unified deep learning-based framework. These results provide experimental access to photon dynamics, bridging the gap between theoretical modeling and experimental observation, and they open a new data-driven pathway for discovery in detector physics and optimization.

The rapid growth of computer vision and increasingly complex image recognition tasks has exposed fundamental computational limitations of classical machine learning models, motivating the exploration of quantum computing as an emerging new paradigm. This paper presents a comprehensive benchmarking study of classical and quantum machine learning models for image recognition on the MNIST handwritten digit dataset, evaluating both traditional models, a Classical Support Vector Machine (CSVM) and a Quantum Support Vector Machine (QSVM), and deep neural network models, a Classical Convolutional Neural Network (CCNN) and a Quantum Convolutional Neural Network (QCNN), across four performance dimensions: classification accuracy, computational runtime, parameter count, and memory requirements. Experiments are conducted as functions of both feature dimensionality and sample size, and across CPU and GPU execution environments, providing a controlled, multidimensional comparison to address gaps in prior work. For the SVM-based models, QSVM consistently outperforms CSVM in accuracy, reaching $\sim$ 0.90 versus $\sim$ 0.85 at 1,000 samples, with a higher computational cost. A feature count of 10 qubits and a sample size in the range of 200 -- 500 emerge as practical operating points that balance accuracy and runtime. For the neural network models, CCNN and QCNN achieve comparable classification accuracy, both exceeding 0.96 at 64 features and 60,000 samples, yet QCNN offers substantially superior parameter and memory efficiency, requiring $\sim$ 94% fewer parameters and $\sim$ 75% less memory than CCNN at higher feature counts, while incurring higher runtime. Across both model families, quantum models consistently outperform classical models by greater margins in accuracy as feature dimensionality or sample size increases.

We present the first theoretical convergence analysis of machine learning training under fully homomorphic encryption (FHE), combined with a differentially private (DP) training algorithm tailored to encrypted computation. Our approach improves computational efficiency over standard differentially private gradient descent (DP-GD) while achieving comparable utility. In particular, we prove convergence of approximate gradient descent using polynomial approximations of activation and loss functions, which are required for FHE compatibility. To preserve privacy in downstream tasks, we integrate differential privacy without relying on costly per-sample gradient clipping, enabling scalable encrypted learning. We also provide data-independent hyperparameter selection and theoretically grounded strategies for polynomial approximation which can be of independent interest. Together, these contributions advance the feasibility of efficient, private, and secure machine learning on sensitive data.

Autonomous space systems operating in extreme thermal environments require accurate and efficient thermal modeling to support both pre-mission system design and onboard autonomy. For lunar rovers, large temperature gradients, radiative heat transfer, and variable surface conditions make reliable thermal prediction especially challenging. High-fidelity physics-based simulations provide accurate results but are computationally expensive, while simplified models and lookup-table approach often lack sufficient accuracy. Physics-informed machine learning (PIML) offers a promising alternative by combining data-driven models with embedded physical knowledge. This paper presents a PIML framework for thermal analysis of a simplified lunar rover with internal heat sources, where machine learning enables environment-adaptive coarse meshing. The proposed architecture integrates a transfer neural network (TNN) that adaptively determines 3D finite-difference nodalization based on thermal loads and initial conditions, enabling more accurate coarse-mesh calculations. A differentiable finite-difference thermal simulator is embedded within the framework to enforce physical consistency and support efficient training, while an upscaling layer reconstructs high-resolution temperature fields from the coarse-grid solution. The proposed PIML approach is evaluated against high-fidelity fine-mesh simulations, low-fidelity fixed coarse-mesh models, and a purely data-driven artificial neural network (ANN). Results show that the PIML framework improves prediction accuracy by 50% and 39% relative to the coarse-mesh physics model and ANN model, respectively, while maintaining physically consistent thermal distributions. Computationally, the framework is also 3x faster than high-fidelity simulations, demonstrating an effective balance between accuracy and efficiency for thermal modeling of lunar rover systems.

Despite the wide use of explainability techniques to attempt to understand the behavior of Artificial Intelligence (AI), the generated explanations may not always be reliable. An explanation can appear plausible to humans but fail to capture the internal reasoning of a model, particularly when dealing with complex tabular data. This paper studies the trustworthiness of local explainability techniques when applied to complex tabular classification tasks, considering evaluated metrics for three main properties: faithfulness to the model's predictions, robustness to input data variations, and complexity of the explanation itself. A benchmark was performed for Local Interpretable Model-Agnostic Explanations (LIME), Kernel SHapley Additive exPlanations (SHAP), and Feature Ablation techniques, across 32 datasets and different types of machine learning models. Model performance ranges were analyzed to identify two groups: consensus-correct, which are samples that all models predicted correctly, and consensus-wrong, samples that all models predicted incorrectly. The obtained results demonstrate that that the explanations are not always correlated with a model's predictive performance. Instead, dataset complexity and feature distributions seem to be the main factors affecting explanation quality and reliability.

Estimating how an outcome responds to a continuous treatment (the Average Dose-Response Function, or ADRF) is a core causal-inference primitive. However, when outcomes possess heavy tails, standard robust double machine learning (DML) deliberately suppresses these extremes to stabilize the bulk average. In high-stakes settings, such as financial returns or climate losses, this omitted 1-in-1000 extreme event is the actual target quantity. Furthermore, current methods that read the tail from a model's residuals suffer from circular dependence, causing tail shape inferences to shift drastically based solely on whether the core estimator is switched between Huber and Welsch. The research proposes an ADRF estimator that emits a structured tail-shape output alongside the standard point estimate. Its tail diagnostic (PDHTE+JK) evaluates the per-treatment tail shape from the outcome centered by a pilot median, successfully breaking the circular dependence and rendering the diagnostic invariant to the choice of core method. The output encompasses four treatment-conditional quantities: tail shape $\hatξ(t)$, deep-tail return levels $\hat{Q}_α(t)$, conditional shortfalls $\hat{S}_α(t)$, the recovered mean ADRF, and an explicit refusal mechanism that declines extrapolation when extreme-value modeling is unsupported by the data. Compared to kernel-weighted quantile regression (QR), the proposed estimator reduces deep-tail ($α=0.001$) return-level MAE by 11% and conditional-shortfall MAE by 25.5% across a heavy-tailed panel. It also achieves a 20-29% MAE reduction in sample-scarce regimes ($n\le2000$). On freMTPL2 motor-insurance claims, it successfully triggered an explicit extrapolation refusal on the log-claim scale, which neither QR nor loss-only DML can produce.

This paper addresses structured out-of-distribution (OOD) testing in high-stakes machine learning applications. Traditional conformal methods rely on joint exchangeability, making it difficult to incorporate auxiliary information such as spatiotemporal or grouping structures. To overcome this limitation, we propose the structure-adaptive conformal q-value (SCQ), a significance index that integrates individual test evidence with structural patterns. We also develop pseudo-score-guided transductive automated model selection (P-TAMS), which adapts conformalized model selection to structured OOD testing across a toolbox of candidate models. Together, SCQ and P-TAMS form a unified framework under pairwise exchangeability, providing finite-sample error-rate control, improved power, and enhanced interpretability. Experiments on simulated and real data demonstrate that the proposed approach controls the false discovery rate and performs well across diverse settings.

Physics-informed machine learning (PIML) integrates mechanistic knowledge, typically in the form of partial differential equations (PDE), into data-driven models. Despite strong empirical performance, its statistical generalisation properties remain poorly understood, particularly in the regression setting with unbounded losses. Existing analyses rely on approximation or stability arguments and do not fully capture how physical structure influences generalisation from finite data. In this work, we develop a PAC-Bayesian framework for PIML that provides high-probability generalisation guarantees in the presence of unbounded losses. We adopt a multi-task perspective that jointly treats data fidelity, PDE residuals, initial and boundary conditions, avoiding the looseness induced by standard union-bound approaches. Our analysis leverages the structure of physics-informed objectives to derive novel bounds where the complexity scales with input-gradient norms of the losses, revealing a direct link between physical regularity and generalisation. We instantiate this framework under Sobolev and Poincaré-type assumptions, yielding two classes of bounds that trade off statistical complexity and smoothness in different regimes. Building on these results, we propose a self-bounding-aware learning algorithm that directly optimises tractable surrogates of the derived bounds, along with a practical procedure to estimate the associated constants in realistic settings. Empirical evaluations on standard PDE benchmarks demonstrate that our bounds are non-vacuous, significantly tighter than union-bound baselines, and can be effectively minimised during training. Overall, our results provide a principled statistical foundation for the generalisation of physics-informed models.

This paper applies machine learning to the difficult and important task of version control merging. (1) We constructed a dataset, Merge-Bench, of 7938 real-world merge conflict hunks from 1439 GitHub repositories. The ground truth is the merge resolution that developers committed to the repository. Our dataset construction methodology is scalable to arbitrary amounts of data since no manual labeling is required. (2) We trained a model, LLMergeJ, to resolve merge conflicts in Java programs. Our approach uses Group Relative Policy Optimization (GRPO), an online reinforcement learning method, to train a Large Language Model (LLM). (3) We performed two evaluations of the performance of LLMs on resolving merge conflicts. On Java programs, LLMergeJ with 14B parameters outperforms 3 commercial LLMs, trailing only Gemini 2.5 Pro. Across 11 programming languages, commercial LLM performance is largely stable from language to language. The best models correctly resolve less than 60% of merge conflicts.

Realistic physical systems are characterised by emergent interactions across multiple length and time scales, posing a significant challenge for predictive machine learning (ML) models. Most scientific ML models focus on a narrow range of interactions. While machine learning force fields (MLFFs) offer near-quantum accuracy, the ubiquitous message-passing layers miss long-range many-body effects. Here we introduce the Multiscale Structural Ensemble (MuSE), a hierarchical model that uses Soft Coarse-Graining Pooling to construct coarse representations from smooth fractional assignments of atoms to coarse nodes, enabling MLFF modules to operate across multiple scales. MuSE is architecture-agnostic and coupled with SO3krates, MACE, and PaiNN MLFFs for both molecules and materials. We demonstrate the power of MuSE through Hessian-based benchmarks, folding trajectories for biomolecules, and energy profiles in molecule-graphene nanostructures, where MuSE accurately captures quantum-mechanical interactions at relevant scales -- unlike other recent long-range ML models.

Communication protocol design is a central challenge in large language model-based multi-agent systems. Existing single-channel approaches face an inherent communication trilemma: text-based methods are interpretable but verbose, while latent-space methods are efficient but opaque and limited to unidirectional workflows. Inspired by multi-channel communication theory, we propose HyLaT, a hybrid latent-text communication protocol that transmits elaborate cognitive signals through a latent channel for efficiency, while expressing concise critical signals in natural language to preserve interpretability and precision. We introduce a two-stage training framework combining single-agent hybrid generation learning and multi-agent interactive co-training, enabling agents to generate and interpret hybrid messages across multiple rounds of interaction. Experiments demonstrate that HyLaT reduces communication overhead significantly while maintaining competitive task performance, with strong generalization and robustness across diverse settings.

Electricity expense management presents significant challenges, as this resource is susceptible to various influencing factors. In universities, the demand for this resource is rapidly growing with institutional expansion and has a significant environmental impact. In this study, the machine learning models long short-term memory (LSTM), random forest (RF), support vector regression (SVR), and extreme gradient boosting (XGBoost) were trained with historical consumption data from the Federal Institute of Paraná (IFPR) over the last seven years and climatic variables to forecast electricity consumption 12 months ahead. Datasets from two campuses were adopted. To improve model performance, feature selection was performed using Shapley additive explanations (SHAP), and hyperparameter optimization was carried out using genetic algorithm (GA) and particle swarm optimization (PSO). The results indicate that the proposed cooperative ensemble learning approach named Weaker Separator Booster (WSB) exhibited the best performance for datasets. Specifically, it achieved an sMAPE of 13.90% and MAE of 1990.87 kWh for the IFPR-Palmas Campus and an sMAPE of 18.72% and MAE of 465.02 kWh for the Coronel Vivida Campus. The SHAP analysis revealed distinct feature importance patterns across the two IFPR campuses. A commonality that emerged was the strong influence of lagged time-series values and a minimal influence of climatic variables.

Student attrition represents a significant challenge for higher education institutions because it impacts both academic results and financial viability. Machine learning provides an effective solution to identify students who require assistance before they leave their academic programs. The research investigates how machine learning approaches enable institutions to predict student withdrawal and enrollment cancellation through data-driven insights for strategic decisionmaking. The evaluation of models includes Logistic Regression, Random Forest, Support Vector Machines (SVM), and K-Nearest Neighbors (KNN) based on academic performance and demographic data and enrollment records. The results show that logistic regression and linear SVM models produced the highest accuracy which demonstrates ML's capability to detect students at risk.

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.

This work presents a high-fidelity computational fluid dynamics (CFD) and data-driven modeling framework for assembly-level flow characterization in a four-loop pressurized water reactor (PWR). A full lower-plenum and core-inlet domain was constructed using publicly available geometry and operating conditions, enabling transient simulations with pump-induced swirl boundary conditions. The results show that cold-leg swirl and lower-plenum transport generate strongly heterogeneous assembly-wise inlet flow distributions, particularly near the lower core region, while axial resistance and mixing progressively homogenize the flow at higher elevations. These physics-informed datasets were subsequently used to evaluate machine learning (ML) applications for partial field reconstruction and short-term autoregressive prediction. A 3D convolutional-based inpainting model successfully recon-structed missing assembly-level mass flow rates from partial observations, with errors concentrated in the highly turbulent base (bottom) layer and diminishing significantly in upper layers. Comparative analysis across multiple ML models demon-strates that spatially aware architectures, particularly ConvLSTM, significantly outperform sequence-based (LSTM) and operator-learning (DeepONet) approaches by effectively capturing coupled spatio-temporal dynamics. The study also high-lights key challenges, including the sensitivity of inlet flow predictions to turbulence and mesh resolution, as well as the absence of full-scale experimental validation data. Despite these limitations, the results remain consistent with expected physical behavior. Overall, this work establishes high-fidelity CFD as a critical foundation for developing data-driven surrogates, sparse sensing strategies, and future multiphysics coupling frameworks.

Evaluation harnesses are software systems that orchestrate model evaluation by managing model invocation, data loading, metric computation, and result reporting. Despite their critical role in machine learning infrastructure, their operational challenges and engineering concerns have received limited attention so far. We present an empirical study of 57 evaluation harnesses, deriving a five-stage harness model and classifying 16,560 issues by workflow stage and root cause. Most harness operational challenges concentrate in the Specification stage (41.4% of issues), where harnesses integrate external models, datasets, and scoring judges. The three most frequent root causes of operational challenges are unimplemented features (24.3%), documentation gaps (20.3%), and missing input validation (17.2%), which together account for 61.7% of classified issues, spanning both defects in existing functionality and capability gaps that block intended workflows. Root causes also vary by workflow stage: environment incompatibility and external dependency breakage account for 36.2% of provisioning issues, whereas algorithmic error (25.9%) and validation gap (22.5%) dominate assessment issues. Together, these contributions establish an empirical foundation for treating evaluation engineering as a distinct software engineering concern.

The grading of gemstones is currently a manual procedure performed by gemologists. A popular approach uses reference stones, where those are visually inspected by specialists that decide which one of the available reference stone is the most similar to the inspected stone. This procedure is very subjective as different specialists may end up with different grading choices. This work proposes a complete framework that entails the image acquisition and goes up to the final stone categorization. The proposal is able to automate the entire process apart from including the stone in the created chamber for the image acquisition. It discards the subjective decisions made by specialists. This is the first work to propose a machine learning approach coupled with image processing techniques for emerald grading. The proposed framework achieves 98% of accuracy (correctly categorized stones), outperforming a deep learning approach. Furthermore, we also create and publish the used dataset that contains 192 images of emerald stones along with their extracted and pre-processed features.

Lipid nanoparticles (LNPs) are efficient delivery systems for negatively charged nucleic acids. Their multi-component architecture yields a core-shell structure. Small-angle X-ray scattering (SAXS) is an important characterization technique for LNPs, but recovering internal structure and size distribution from SAXS is an inverse problem with non-unique solutions. Realistic models are often too expensive for systematic exploration. We introduce a machine-learning-accelerated, differentiable framework for SAXS analysis of heterogeneous, polydisperse LNPs. The forward model combines a core-shell particle with a Gaussian random-field interior, a neural surrogate for the monodisperse SAXS map, and a differentiable layer integrating over particle-size distributions. The surrogate reduces prediction cost by four orders of magnitude, while differentiability enables large-scale multi-start fitting and ensemble identifiability analysis. Applied to synthetic and experimental MC3 LNP data, the framework shows that near-identical SAXS fits can arise from distinct parameter modes, with the experimental fits dominated by a trade-off between size-distribution and interior-structure parameters.

Machine learning interatomic potentials (MLIPs) require generating computationally expensive, large-scale training datasets to accurately simulate materials and molecules. Incorporating electronic structure information using multitask learning improves sample efficiency, however, training on full Hamiltonian matrices, which scale quadratically with the number of atoms, is intractable for large datasets. In this work, we show that multitask learning utilizing orbitally resolved semiempirical charges significantly improves sample efficiency and accuracy in MLIPs. To efficiently predict orbital charges, we implement a specialized equivariant model, reducing charge prediction error compared to an invariant baseline. By augmenting training with computationally inexpensive GFN1-xTB orbital charges, which scale linearly with the number of atoms, our model achieves a 46% reduction in energy mean absolute error and requires five times less data to match the performance of energy-only models. Furthermore, our approach outperforms models trained on expensive density functional theory (DFT) atomic charges, capturing orbitally resolved electronic complexity and forcing the network to learn a physically accurate latent space that spontaneously clusters metals by shared chemical properties. Because orbital charges are only required during training, this approach preserves inference efficiency, providing a scalable recipe for developing accurate, data-efficient foundation models for complex chemical systems.

In this paper, we introduce the first machine learning framework for predicting optimal processing times in Single-Level Tree Network (SLTN) architectures for the Divisible Load Theory (DLT) paradigm. Using a feedforward neural network(FNN) with 16 engineered features, we train a model on 100,000 synthetically generated configurations to predict optimal processing times without explicit formulation of DLT equations. The model achieves 97-99% accuracy (R-square factor) with mean absolute percentage error of 1-5%, demonstrating that neural networks can effectively learn complex load distribution relationships. Feature importance analysis reveals that the model implicitly captures DLT mathematical structure, including load conservation and simultaneous finishing constraints. With inference times under 1 millisecond, the approach serves as a viable option over traditional DLT computation, enabling applications in real-time scheduling, design space exploration, and cloud resource allocation. The method generalizes well across diverse system configurations (n=3 to 20, load size =1 to 100 GB) with consistent accuracy, though performance degrades slightly for very large or highly heterogeneous systems. This work demonstrates the feasibility of using machine learning to accelerate distributed computing optimization while maintaining near-optimal accuracy.

Several machine learning models are defined for inputs of any size, such as graphs with different numbers of nodes and point clouds containing varying numbers of points. The universality properties of such any-dimensional models remain poorly understood, as universality is traditionally studied for models accepting inputs of a fixed size, defined on a compact subset of their domain. In sharp contrast, any-dimensional models can be viewed as sequences of functions defined on growing-sized inputs, and it is not clear in which sense they can be universal. We develop a systematic approach to establish any-dimensional universality, by identifying any-dimensional functions with a unique function taking inputs in a suitable infinite-dimensional limit space containing inputs of all finite sizes as well as their limits. Using the symmetries of these inputs and relations between inputs of different sizes, we show that this limit space admits a natural topology with rich families of compact sets on which any-dimensional universality can be established. We illustrate our approach by showing that several existing architectures fail to be universal, and we propose simple modifications that restore universality.

In a landscape of high-performance distributed ML systems, JAX has emerged as a framework of choice. However, JAX's modular design philosophy leaves it without a standardized checkpointing solution. In this paper, we introduce Orbax, a modular, JAX-native checkpointing library that abstracts the complexities of distributed accelerator systems while also providing flexibility for user-friendly checkpoint manipulations throughout the ML model lifecycle. We demonstrate performance exceeding comparable PyTorch competitors by up to 3.5$\times$ for saving and 2$\times$ for loading. The library is available at https://github.com/google/orbax.

Machine learning methods rely on data. However, gathering suitable data can be challenging due to availability constraints, cost, or the need for domain expertise. Expanding datasets with additional sources is a common response to limited data, yet this practice does not always improve downstream performance and can sometimes lead to a loss of performance, known as negative transfer. We propose RADAR, a simple, geometrically grounded metric for estimating cross-domain transferability in foundation models. RADAR analyzes the layer-wise evolution of representations by measuring angular alignments and relative changes in distance along layer-to-layer displacement trajectories, and by comparing empirical distributions of within-domain and cross-domain dynamics. We hypothesize that domain transferability is related to the divergence between these trajectory distributions. We evaluate the metric across multiple modalities, including cross-lingual sentiment classification with text embedding models and cross-domain image classification with foundation vision models. Across several settings, RADAR provides competitive predictive performance relative to existing transferability metrics on several vision and text benchmarks, with particularly strong results when domain transitions are smooth or cleanly separated. Our ablations further suggest that the effectiveness of transferability estimation depends on the geometry of the model's internal representation space, with different modalities favoring different topological formulations.

Modern smart grids rely on dense measurement infrastructures, communication links, and intelligent field devices. Although this improves supervision and control, it also increases vulnerability to cyber-physical disruptions. Operators must distinguish physical incidents, such as faults or line disturbances, from malicious actions, such as false data injection or unauthorized command execution. This chapter investigates this problem using the well-known MSU/ORNL Power System Attack Dataset. The proposed method combines machine learning with genetic-algorithm-based feature selection. The objective is twofold: to classify attack and natural events accurately, and to determine whether a reduced set of physically informative PMU/IED measurements can support reliable detection. Several baseline models are evaluated, including logistic regression, RBF-SVM, XGBoost, Random Forest, and Extra Trees. The results show that tree-based ensemble models are the most effective for the considered dataset, with Extra Trees providing the strongest full-feature baseline. After feature selection, the GA + Extra Trees model reduces the clean PMU feature space from 112 attributes to an average of 27.4 attributes over five runs, while increasing macro-F1 from 0.9118 to 0.9212 and ROC-AUC from 0.9791 to 0.9837. These results indicate that many synchronized electrical measurements are redundant. A compact subset of phasor-based features can still provide accurate and interpretable anomaly detection in smart grids.

Antimicrobial stewardship (AMS) is critical in pediatric intensive care units (PICUs), where diagnostic uncertainty often drives broad-spectrum antibiotic use, increasing antimicrobial resistance and potential long-term harms. Machine learning offers a promising approach for identifying patient-level opportunities for stewardship interventions from electronic health record data, yet prior work has focused largely on adult populations and static tabular representations. We present a systematic benchmarking study of AMS intervention prediction in the PICU across the public Paediatric Intensive Care database a private cohort from the University Children's Hospital Zurich, Switzerland. We define four clinically relevant proxy targets for reducing antibiotic exposure: intravenous-to-oral switching, de-escalation, discontinuation, and short-course therapy. Under a unified evaluation framework, we compare tabular, sequence-based, and graph-based temporal models at multiple temporal resolutions. We find that predictive performance is driven primarily by target prevalence and dataset characteristics rather than model complexity. Sequence models improve the precision-recall trade-off over tabular approaches at coarse (24-hour) resolution, while finer temporal modeling provides limited additional benefit. However, these gains come at the cost of poorer calibration, with simpler tabular models yielding more reliable probability estimates. Our findings highlight the importance of target design, temporal representation, and calibration in clinical machine learning, and provide practical guidance for developing reliable decision support systems for pediatric AMS.

Scientific machine learning often requires combining known physics with unknown parameters or correction terms learned from data. Existing approaches either ignore known structure, encode it as a soft penalty, or require hand-written PyTorch code for each equation. We present The Neural Compiler, a system that translates programs written in a first-order Scheme-like expression language into frozen, differentiable PyTorch modules. These modules match the source program to floating-point precision and provide gradients through autograd. In hybrid models, the compiled module encodes known physics exactly while learned components model the unknown remainder. We evaluate the compiler across six experiment domains: Feynman physics equations, Lotka-Volterra dynamics, a damped pendulum, a one-dimensional heat equation, three-dimensional vector mechanics, and compositional generalization. Compiled modules match hand-coded PyTorch implementations numerically for single equations, showing no accuracy loss from compilation. With only 1 to 4 trainable parameters, compiled models recover physical constants to less than 1 percent error in most cases, while standard PINN baselines with more than 8500 parameters show 7 to 93 percent error. Compiled modules also compose with zero error, while neural approximations can accumulate large errors in deep composition chains. The main value of the compiler is not improved accuracy over hand-coded equations, but systematic composability: it generates correct, differentiable modules from symbolic specifications without rewriting each equation by hand. The system supports 51 primitive operations, including vector and matrix algebra, enabling PDE discretizations and hybrid scientific models. This string-in, module-out interface also provides a natural target for large language models that translate scientific descriptions into executable differentiable modules.

Symbolic methods are generally not considered competitive with strong modern learners on realistic supervised tasks. We evaluate Algebraic Machine Learning (AML), a framework that learns through subdirect decomposition of algebraic structure rather than numerical optimization, against standard baselines on image and tabular classification across varying training-set sizes. We find that AML trained only on training data without using validation or cross-validation outperforms a family of cross-validated baseline methods including CNNs on small to medium image datasets (50--2000 training examples). On tabular datasets in the same size range, XGBoost is overall the best performing method, but AML is nonetheless comparable to methods incorporating task-specific biases such as LightGBM and random forests. AML achieves this competitive performance across two very different types of datasets using a generic algebraic inductive bias, rather than the modality-specific biases built into standard baselines like CNNs for images or XGBoost for tabular data, and requires no cross validation because it has no task-dependent hyperparameters to tune.

Sentiment analysis, also referred to as opinion mining, primarily tries to extract opinion from any text-based data. In the context of movie reviews and critics, sentimental analysis can be a helpful tool to predict whether a movie review is generally positive or negative. It can be difficult for the ML models to understand the context or metaphysical sentiment accurately, as ML models rely largely on statistical word representations. The objective of this paper is to examine and categorise movie reviews into positive and negative sentiments. Diverse machine learning models are considered in doing so, and Natural Language Processing (NLP) methodologies are employed for data preprocessing and model assessment. The IMDb dataset is used. Specifically, Naive Bayes, Logistic Regression, Support Vector Machines (SVM), LightGBM, LSTM, and transformer-based models such as RoBERTa and DistilBERT were evaluated. After a lot of testing with accuracy, precision, recall, F1-score, and ROC-AUC, RoBERTa performed better than all the other models, with an accuracy of 93.02%. A soft voting ensemble that combined all the models also improved classification performance, showing that model ensembling works well for sentiment analysis.

We study black-box auditing for machine learning algorithms that claim R \ 'enyi differential privacy (RDP) guarantees. We introduce an auditing framework, based on hypothesis testing, that directly estimates Rényi divergence between neighboring executions using the Donsker-Varadhan (DV) variational estimator. Our analysis yields explicit and non-asymptotic confidence intervals for RDP auditing via class-restricted DV estimators, separating statistical estimation error from algorithmic privacy leakage. We prove matching minimax lower bounds showing that, up to logarithmic factors, our sample-complexity guarantees are information-theoretically optimal, thereby establishing the first optimal guarantees for auditing RDP via DV estimators. Empirically, we instantiate our framework for auditing DP-SGD in a fully black-box setting. Across MNIST and CIFAR-10, and over a wide range of privacy regimes, our auditors produce a strong overall improvement on empirical RDP lower bounds compared to prior state-of-the-art black-box methods especially at small and moderate Rényi orders where accurate auditing is most challenging.

Explainable AI (XAI) methods identify which features are relevant to a model's predictions but often fail to clarify why certain decisions are made. In this work, we present a novel method that integrates causality with argument-based reasoning to explain why models may be making predictions. Our approach first identifies causal relationships among variables using causal discovery methods and then translates these into a Bipolar Argumentation Framework (BAF) to represent supportive and opposing interactions among features. By using semi-stable semantics, we find extensions of features that explain why certain outcomes may have been chosen. We demonstrate our method on two benchmark datasets and compare its results against standard post-hoc explainability approaches.

Prototype-based explanations offer an intuitive, example-based approach to support the interpretability of machine learning black box classifiers but often lack feature-level granularity. We introduce a framework that integrates feature importance at two levels to address this gap. First, for local explanations, we propose \textit{alike parts}: a method that uses feature importance scores to highlight the most relevant, shared feature subsets between a classified instance and its nearest prototype, guiding user attention. Second, we augment the global prototype selection objective function with a feature importance term to actively promote diversity in the feature attributions of the selected prototypes. Experiments on six benchmark datasets show that this augmented selection process maintains or, in some cases, increases the prediction fidelity of the surrogate model, suggesting that feature diversity does not compromise model fidelity.

Global Navigation Satellite Systems (GNSS) are widely used to provide position, velocity, and timing (PVT) information for various applications, including transportation, location-based communication services, and intelligent agriculture. In urban canyons, high-rise buildings and narrow streets can cause signal obstruction, non-line-of-sight (NLOS) reception, and multipath effects that introduce errors in GNSS pseudorange measurements. Although multi-constellations GNSS effectively increase the number of available satellites, the inclusion of degraded signals can lead to severe positioning errors. This study proposes a machine learning framework for the weighted least squares (WLS) algorithm incorporating activation functions to enhance positioning accuracy. Several signal quality indicators are employed as training features for ensemble learning algorithms to identify poor quality signals by providing quality scores. Then, activation functions are employed to transform the machine learning predicted scores to appropriate weights for WLS positioning. To evaluate the performance of our approach, experiments are conducted using real-world datasets from Hong Kong and Tokyo urban areas. Comparative analysis of activation functions reveals that sigmoid functions consistently yield the greatest improvements with different machine learning algorithms and GNSS constellation configurations. The proposed algorithm demonstrates substantial reductions in positioning errors for both single- and multiconstellation scenarios. Furthermore, our results indicate that the proposed algorithm exhibits strong geographical transferability. The proposed algorithm maintains comparable level of performance when trained on data from other regions with similar levels of urbanization.

Integrating machine learning (ML) with physical models (PM) has emerged as a promising way of retrieving geophysical parameters from remote sensing data. In this context, a ML model for estimating forest height from TanDEM-X interferometric coherence measurements has recently been proposed, that constrains the learning process through a PM. While the features used for training and inversion where selected to ensure the physical consistency of the solutions, they could not resolve all height / structure and baseline / terrain slope ambiguities in the data. To improve this, the extension of the feature space with optical Landsat data is proposed able to provide complementary information on forest type or structure. The extended model is applied and validated on several TanDEM-X acquisitions over the Gabonese Lopé national park site and assessed against airborne LiDAR measurements. Results show a 13.5% reduction in RMSE and a 16.6% reduction in MAE compared to the original hybrid model, confirming the added value of multispectral inputs.

Objective: The growing availability of large-scale observational clinical datasets and challenges in conducting randomized controlled trials have spurred enthusiasm in using causal machine learning (ML) for causal inference in observational data. We present a roadmap for applying causal ML to observational data. Materials and methods: We outline the importance of assessing validity assumptions within available data and applying causal ML responsibly for clinical experts using causal ML and ML practitioners with limited clinical expertise. Observations: Despite advances in causal ML, its limitations remain largely under-appreciated across disciplines. This gap in shared knowledge may impact the validity of findings. Discussion: Causal assumptions must be satisfied and modeling choices justified. Otherwise, these approaches risk producing biased or misleading results, with consequences for clinical research and patient care. Conclusion: Causal ML can be a powerful tool for generating causal hypotheses. We provide a template to strengthen the rigor and interpretability of causal analyses.

Long non-coding RNAs (lncRNAs) are emerging regulatory molecules implicated in chronic disease pathogenesis, including Type 2 Diabetes Mellitus (T2D). We investigated ten literature reported lncRNAs associated with T2D: MALAT1, MEG3, MIAT, ANRIL, GAS5, KCNQ1OT1, H19, BCYRN1, XIST, and HOTAIR across two independent population-based RNA-seq cohorts. Single-omics approaches provide an incomplete view of disease biology, therefore, an integrative multi-feature framework was developed, extracting expression, secondary-structure, and sequence features for each lncRNA. Eight machine learning (ML) classifiers were evaluated under stratified k-fold, leave-one-out cross-validation (LOOCV), and repeated hold-out schemes to ensure robust performance estimation. SHAP analysis was applied for subject-level association interpretation. In one cohort, GAS5 and XIST expression features, along with GAS5, MEG3, and ANRIL sequence features, were found to be associated with T2D, while MALAT1 expression and KCNQ1OT1, ANRIL, and MEG3 sequence features were found to be associated in the second cohort. MEG3 was identified by SHAP as the dominant lncRNA in both cohorts. ML results were consistent with established statistical methods while additionally providing population- and subject-level disease association profiles linked to specific molecular feature types. The proposed framework advances mechanistic understanding of T2D and supports lncRNA-based precision medicine.

NIST Iris Exchange (IREX) offers an appealing solution to evaluating new open-source iris recognition algorithms, but it presents high barriers to entry because these algorithms must be written in C++, using a specific API, and adapted to meet strict IREX speed and memory constraints. The main goal of this paper is to lower these barriers and advance open-source iris recognition large-scale evaluations by offering: (a) two new modern deep learning-based open-source iris matchers (ArcIris and TripletIris), along with their C++ IREX X-compliant implementations, which are the first open-source iris recognition methods included into the IREX X leaderboard (and thus IREX-vetted), as well as new segmentation and iris circular approximation models that can be incorporated into any new iris recognition method, and (b) a performance assessment (according to IREX X testing protocols) of all major and currently available open-source iris recognition solutions. The paper also provides Python implementations of the new ArcIris and TripletIris methods and discusses the differences one may encounter between C++ and Python implementations of the same conceptually equivalent approaches. Finally, the paper offers open-source, IREX X-compliant C++ implementations of two existing methods: (a) an iris image filtering-based algorithm utilizing human saliency-driven kernels (HDBIF), and (b) a human-interpretable algorithm for detecting and comparing Fuchs' crypts (CRYPTS). In addition to IREX X evaluation results, the paper reports the performance of all methods on major academic benchmarks: Quality-Face/Iris Research Ensemble (Q-FIRE), Warsaw-Biobase Post-Mortem Iris, CASIA-Iris-Thousand-V4, CASIA-Iris-Lamp-V4, IIT Delhi Iris Database, IIITD Contact Lens Iris Database, NDIris3D, and Notre Dame Variable Iris Image Quality Release 2 (VII-Q-R2).

Deploying large deep neural networks on memory-constrained mobile devices is a central challenge in edge ML. While compression, pruning, and quantization reduce per-parameter cost, transformer-based models remain too large for the 3.3-7.4 GB RAM envelope of commodity Android handsets. We present the DNN pipeline scheduling subsystem of CROWDio, which achieves practical ONNX inference across resource-constrained Android workers without model modification, by distributing memory pressure across devices via five mechanisms: JIT deferred partition loading, a single-partition-resident constraint, a 4-tier affinity scheduler, a zlib-compressed tensor transport, and a streaming 1:1 dependency model. Evaluated on DistilBERT (Sanh et al., 2019) (approximately 67 M parameters, SST-2) across five Android handsets over ten runs, our system holds peak per-device RSS to 43+-2 MB and limits battery draw to 50+-3 mAh per run, while streaming concurrency cuts batch latency 34% below barrier synchronisation.

Fine-tuning adapts a pretrained machine learning model to a small, sensitive dataset, but this process risks memorizing individual new data points, making the model vulnerable to adversaries who seek to extract sensitive information. In this work, we develop a randomized algorithm based on the exponential mechanism for fine-tuning while ensuring differential privacy. Our key idea is to construct a simple utility function that combines a local quadratic approximation of the pretrained model with information from the new dataset. The resulting exponential mechanism admits exact sampling from a multivariate normal distribution in closed form. We establish theoretical privacy guarantees, sensitivity bounds, and accuracy estimations for our method. We further introduce a random-projection strategy that makes the approach scalable to high-dimensional models. Numerical experiments on the MNIST benchmark and the MIMIC clinical dataset demonstrate competitive performance against existing differentially private fine-tuning techniques.

Vascular structures in the retina contain important information for the detection and analysis of ocular diseases, including age-related macular degeneration, diabetic retinopathy and glaucoma. Commonly used modalities in diagnosis of these diseases are fundus photography, scanning laser ophthalmoscope (SLO) and fluorescein angiography (FA). Typically, retinal vessel segmentation is carried out either manually or interactively, which makes it time consuming and prone to human errors. In this research, we propose a new multi-modal framework for vessel segmentation called ELEMENT (vEsseL sEgmentation using Machine lEarning and coNnecTivity). This framework consists of feature extraction and pixel-based classification using region growing and machine learning. The proposed features capture complementary evidence based on grey level and vessel connectivity properties. The latter information is seamlessly propagated through the pixels at the classification phase. ELEMENT reduces inconsistencies and speeds up the segmentation throughput. We analyze and compare the performance of the proposed approach against state-of-the-art vessel segmentation algorithms in three major groups of experiments, for each of the ocular modalities. Our method produced higher overall performance, with an overall accuracy of 97.40%, compared to 25 of the 26 state-of-the-art approaches, including six works based on deep learning, evaluated on the widely known DRIVE fundus image dataset. In the case of the STARE, CHASE-DB, VAMPIRE FA, IOSTAR SLO and RC-SLO datasets, the proposed framework outperformed all of the state-of-the-art methods with accuracies of 98.27%, 97.78%, 98.34%, 98.04% and 98.35%, respectively.

Accurate disease risk prediction is challenged by heterogeneous features, limited data, and class imbalance. This study presents yvsoucom-iterkit, a deterministic AutoML framework that models pipeline optimization as a configuration-level system with full reproducibility and traceable execution logs, enabling systematic analysis of component attribution, interactions, similarity, and cross-seed robustness. Experiments on the Pima Indians Diabetes and Stroke datasets across more than 18,000 pipeline configurations reveal a structured yet partially redundant search space, where performance is dominated by a small subset of interacting components. Ensemble models achieve stable performance, reaching a Weighted-F1 of 0.89 on Pima and 0.94 on Stroke. Macro-F1 reaches approximately 0.88 on Pima but drops to 0.6560 on Stroke due to severe imbalance. Cross-seed experiments show that ensembles reduce variance compared to single models. Friedman testing ($p < 0.05$) confirms significant ranking differences across configurations. Based on analysis of component attribution, interaction, and similarity, optimal configuration design reveals dataset-dependent behavior. For the Pima dataset, computational efficiency benefits from simplified search spaces where redundant components can be removed, with split ratio playing a key role. In contrast, the Stroke dataset requires enhanced imbalance-aware strategies, where RandomOverSampler improves Macro-F1 from 0.6560 to 0.6766. These findings demonstrate that effective AutoML optimization is achieved through optimal configuration design, where carefully constraining the search space to high-impact components can improve performance, stability, and interpretability while reducing unnecessary search complexity.

Large Language Model (LLM) agents are increasingly applied to engineering design tasks, yet existing evaluation frameworks do not adequately address multi-agent systems that combine simulation, retrieval, and manufacturing preparation. We introduce a benchmark suite with three evaluation dimensions: (1) a workflow benchmark with seven prompt styles targeting distinct cognitive demands-including direct tool use, semantic disambiguation, conditional branching, and working-memory tasks; (2) a Retrieval-Augmented Generation (RAG) benchmark with gated scoring isolating retrieval contributions to parameter selection; and (3) an High Performance Computing (HPC) benchmark evaluating end-to-end ML training orchestration on a SLURM cluster. Alongside the benchmark we present EngiAI, a Multi-Agent System (MAS) reference implementation built on LangGraph that operationalizes the benchmark by coordinating seven specialized agents through a supervisor architecture, unifying topology optimization, document retrieval, HPC job orchestration, and 3D printer control. Across four LLM backends and two EngiBench problems, proprietary models achieve 96-97% average task completion on Beams2D, while open-source 4B-parameter models reach 55-78%, with clear generational improvement. Conditional branching proves most challenging, with task completion dropping to 20-53% for the conditional style on Photonics2D. RAG gating confirms near-perfect retrieval-augmented scores (about 1.0) versus near-zero without retrieval, validating the evaluation design. On HPC orchestration, one model completes all pipeline steps in 100% of runs while another drops to 50%, revealing that multi-step instruction following degrades over long-running workflows.