Machine Learning

Raman spectroscopy provides label-free, chemically specific characterization of biological systems and has become an important tool for cancer diagnosis, molecular subtyping, microbiological identification, and intraoperative decision support. Biomedical Raman spectra are, however, high-dimensional, noisy, and affected by fluorescence background, acquisition variability, and biological heterogeneity, making robust computational analysis essential. This review examines the role of machine learning across the biomedical Raman spectroscopy pipeline, from preprocessing and signal correction to unsupervised structure discovery, supervised diagnosis and molecular stratification, representation and transfer learning, explainability, biomarker discovery, and multimodal integration with imaging, pathology, and molecular profiling. Emphasis is placed on the use of machine learning not only for diagnostic classification, but also for biologically interpretable and clinically actionable analysis. We also discuss the main barriers to clinical translation, including limited dataset sizes, inter-instrument variability, inconsistent preprocessing, insufficient external validation, reproducibility concerns, and limited sharing of software, data, and metadata. We argue that progress will require methodological advances together with standardization, robust validation, explainability, and deployment-ready analytical frameworks. By integrating methodological, biomedical, and translational perspectives, this review outlines key directions for developing reliable and clinically deployable Raman-AI systems.

We develop theoretical foundations for a practical quantum-advantage mechanism in quantum-informed machine learning for chaotic dynamical systems. A family of $k$-indexed higher-order quantum statistical priors (Q-Priors) hosts the $k$-point marginal of the invariant measure on $n_q = kq$ qubits, extending the single-site construction of prior work. We prove a two-stage advantage. In the representation stage, superposition and entanglement compactly store non-factorisable spatial correlations of the invariant measure on $n_q$ qubits. In the extraction stage, joint Bell measurements on two copies estimate any \emph{post hoc} Pauli functional with a copy-pair count independent of $n_q$, whereas any adaptive single-copy protocol for the corresponding full-Pauli read-out requires $Ω(2^{n_q})$ copies; this is a provable quantum-classical separation in copy-measurement complexity. The two-copy read-out is realised in simulation and on IQM superconducting processors. Two case studies instantiate the mechanism in workflows of independent scientific value. In a turbulent channel-flow study, the two-copy read-out yields the velocity-direction coherence as a named non-diagonal correlator of the invariant measure, and the multi-site $k = 2$ Q-Prior recovers DNS-level invariant-measure statistics that the unregularised baseline loses. In a medium-range weather forecasting workflow on the European Centre for Medium-Range Weather Forecasts ERA5 reanalysis, the diagonal $k \leq 2$ Q-Prior steers a Koopman rollout, improves anomaly correlation skill by 10% to 39% across 48 to 240h lead times, and stabilises long-horizon rollouts against collapse onto a static mean field. Together, the mechanism and these two case studies satisfy our practical-advantage definition, identifying a candidate route to practical quantum advantage before fault-tolerant hardware.

This paper introduces a new methodology for real-time prediction of ergonomic and non-ergonomic human poses using volumetric video data in three dimensions. Although the methodology was designed for ergonomic assessments, it can be adapted to other applications requiring real-time analysis of human posture. One aspect that makes this system stand out is its ability to analyze 3D point clouds during the assessment, enabling computation from multiple angles. This overcomes a critical limitation of cameras which provide often a fixed viewpoint, thereby restricting the data available for a thorough postural evaluation, especially when occlusions occur. The system continuously and automatically performs pose inference using the chosen perspective on the real-time streaming data; however, only the poses manually selected and labeled by the user are used to train the personalized deep learning classifier. The methodology has been refined through a case study in which RGB-D cameras captured subjects performing load-lifting tasks, enabling real-time skeletal labeling. The model was trained on this data and, following the training phase, performs inference on new streaming data in real time. This research offers a scalable and pragmatic approach for real-time ergonomic evaluation by combining state-of-the-art 3D data technologies and traditional 2D pose estimation algorithms. It addresses the increasing need for safety and health monitoring in workplace environments, marking a notable contribution to the domain.

This study investigates semiparametric efficient estimation of causal and structural parameters in a semi-supervised setting. In our setting, unlabeled auxiliary regressors are available in addition to labeled observations consisting of outcomes and regressors. Our goal is to construct estimators of causal and structural parameters whose asymptotic variances are smaller than those of estimators constructed using only labeled data. We refer to this framework as prediction-powered causal inference (PPCI). We first derive the efficient influence function and the efficiency bound, which imply that the use of auxiliary regressors can attain a smaller asymptotic variance than the efficiency bound attainable from labeled observations alone. Then, by combining the efficient influence function with the debiased machine learning (DML) framework, we propose methods that we call DML-PPCI. If we construct an estimating-equation estimator, we refer to the method as EE-DML-PPCI; if we construct a targeted-learning estimator, we refer to the method as TMLE-DML-PPCI. The asymptotic variances of both estimators match our derived efficiency bound. In the construction of the estimators, estimation of the efficient influence function plays an important role. In our study, the efficient influence function is also a Neyman orthogonal score, which depends on the Riesz representer and the regression function. For Riesz representer estimation, we develop semi-supervised generalized Riesz regression with convergence rate guarantees.

This study explores privacy-preserving machine learning (PPML) techniques using the PySyft platform to enable collaborative prediction of student retention between institutions. We developed a remote data science (RDS) framework with a semi-air-gapped architecture consisting of high-side and low-side servers, allowing researchers from three universities to build predictive models on sensitive student data without direct data access. Using historical data from a small private university (N=720), we evaluated three synthetic data generation approaches and validated the framework through inter-institutional collaboration. The results demonstrate consistent classification performance across institutions (Macro F1: 0.690--0.695) while maintaining strict Family Educational Rights and Privacy Act (FERPA) compliance. We also propose Data-Type-Aware Templates, a novel synthetic data method that prioritizes privacy over distributional fidelity. Our findings confirm that RDS-based PPML is technically feasible for educational settings and offers a practical alternative to federated learning for small-scale inter-institutional collaborations. The code is available at https://github.com/jtfields/NAIRR240195-Privacy-Preserving-Machine-Learning.

ML classifiers deployed in high-stakes domains produce predictions whose quality varies systematically across subgroups. For granular subgroups defined by intersections of multiple features, predictions are often inconsistent with the observed data: the model's outputs contradict the evidence available for that subgroup. This problem is exacerbated by regularisation, which improves aggregate performance by collapsing small subgroups into larger groups, disproportionately affecting demographic minorities. We define two requirements for consistent prediction: determinism (identical individuals receive identical predictions) and statistical consistency (we cannot reject, at significance level alpha, the hypothesis that the predictions for a subgroup were drawn from the Bayesian optimal target distribution inferred for that subgroup). From these requirements we derive the Fair Bayesian classifier, which enforces both across every group and subgroup simultaneously and abstains whenever no consistent deterministic prediction is possible. On three benchmark datasets (Adult, COMPAS, and Bank Marketing), standard classifiers produce statistically inconsistent predictions for a substantial proportion of subgroups. Our classifier achieves zero consistency error by construction while exceeding baseline accuracy and multicalibration on every dataset tested. Statistical consistency provides a principled foundation for prediction quality with direct implications for algorithmic fairness. Minority demographics are disproportionately concentrated in small subgroups, precisely where frequentist inference is least reliable; addressing this inference problem is therefore a necessary step toward fair ML. By enforcing Bayesian consistency at the finest resolution the data supports, the our classifier demonstrates that exhaustive subgroup fairness with principled abstention is achievable in practice.

This work investigates the impact of severe class imbalance on the performance of automated machine learning (AutoML) frameworks for multiclass network intrusion detection using the NSL-KDD dataset. Unlike previous studies that simplify the problem through binary classification or minority-class removal, we preserve the original five-class distribution, including highly underrepresented attacks such as R2L and U2R, enabling a realistic evaluation of imbalance-sensitive learning behavior. Nine open-source AutoML frameworks were analyzed under a unified and reproducible experimental protocol, considering differences in architectural design, ensemble strategies, validation procedures, hyperparameter optimization, and imbalance-handling mechanisms. The results demonstrate that frameworks incorporating ensemble learning and imbalance-aware optimization achieve better minority-class discrimination. PyCaret obtained the best overall performance, reaching 66% macro-F1, followed by AutoGluon with 55%, whereas frameworks lacking native balancing support exhibited significant degradation in minority-class detection capability. The analysis further shows that accuracy-oriented optimization alone is insufficient for highly imbalanced IDS scenarios, since high-weighted metrics may coexist with poor generalization on rare attack categories. As a contribution, this work establishes a standardized benchmark for AutoML-based intrusion detection under severe multiclass imbalance, highlighting current architectural limitations and the need for native integration of imbalance-aware optimization, resampling, and stratified evaluation strategies into automated learning pipelines. The source code is publicly available.

Traffic microsimulation combined with surrogate safety measures has increasingly been used as a proactive alternative to historical crash data for predicting crash frequency for current or planned road infrastructure designs. However, existing microsimulation-based safety studies have adopted simplified rule-based behaviour models, which reproduce traffic flow reasonably well but often fail to generate realistic conflict dynamics, limiting crash prediction accuracy. Recent advances in machine learning (ML)-based behaviour models offer a promising opportunity to potentially improve microsimulation realism and crash frequency predictions by learning human driving behaviour directly from large-scale trajectory datasets. To investigate this possibility, traffic microsimulation was conducted for five real-world signalised intersections in Leeds, UK, using both a standard rule-based model and a state-of-the-art ML model. Simulated vehicle trajectories were analysed using a two-dimensional Time-to-Collision metric to identify simulated conflicts, which were then modelled using Extreme Value Theory to predict crash frequency. Results show that conflicts from the ML model yielded crash predictions in line with the real-world crash data, whereas the rule-based model did not permit meaningful predictions, presumably due to a lack of model calibration to the specific simulated intersections. Directly using ML-generated simulated crashes to predict real-world crash frequency also yielded poor results, suggesting that while current ML models can realistically reproduce conflicts, they are not yet able to generate realistic crashes. Overall, the findings demonstrate that ML-based behaviour models are promising for improving crash prediction from simulated conflicts, without a need for location-specific model calibration, and suggest clear future directions for ML-based traffic microsimulation.

Network Intrusion Detection Systems (NIDS) heavily utlize Machine Learning (ML) but ML models can be manipulated via adversarial attacks. These attacks add carefully crafted perturbations to network traffic data that leads to misclassifications. While prior work has demonstrated adversarial vulnerabilities in isolated settings, systematic cross-architecture as well as class and category of attack based comparisons under controlled attack conditions remain limited, leaving practitioners without clear guidance on which models to deploy in adversarial environments. This paper asks a simple question: what type of classifier architectures actually hold up when attackers try to manipulate the systems? We put three popular architectures through their paces: a 1D Convolutional Neural Network, a Long Short-Term Memory (LSTM) network, and a Random Forest (RF) ensemble. Using the ACI-IoT-2023 dataset (over 1.2 million samples spanning 12 attack types), we subject each model with FGSM and PGD adversarial attacks, which apply gradient-based perturbations in normalized feature space consistent with established adversarial ML evaluation protocols, at perturbation budgets ranging from $ε=0.01$ to $ε=0.1$. Surprisingly, Random Forest achieved near-perfect baseline accuracy (99.98%), yet collapsed catastrophically under attack, dropping 73 percentage points at the smallest perturbation we tested. CNN, on the other hand, retained 95.5% accuracy at $ε=0.01$ and degraded gracefully as perturbations increased. LSTM fell somewhere in between. These findings flip the conventional wisdom where high baseline accuracy means nothing if a model shatters at the first sign of adversarial pressure. For practitioners deploying intrusion detection in adversarial environments, we recommend CNN-based architectures and provide scenario-specific deployment guidance.

The distinction between aleatoric and epistemic uncertainty has received considerable attention in machine learning research, mainly in the context of supervised learning but also in other settings such as generative modeling. In this paper, we offer a machine learning perspective on uncertainty modeling for dynamical systems, which has been studied much less so far. In particular, we ask: what uncertainties do we need for dynamical systems? We discuss sources of uncertainty, clarify their nature (aleatoric or epistemic), and consider how the objectives of representing and quantifying uncertainty vary across different tasks.

The escalating demand for mental healthcare, driven by rising societal stress, highlights the limitations of traditional psychiatric diagnostics. Conventional methods - relying primarily on clinical interviews and patient self-reports - are inherently vulnerable to subjective bias and the varying empirical judgment of practitioners. To address the need for quantitative evaluation, biological signal-based detection, including electroencephalography (EEG) and functional near-infrared spectroscopy (fNIRS), has emerged as a promising objective alternative. Such technology is particularly vital for identifying latent depressive states that may be unrecognized by the subjects themselves. Furthermore, in aging populations, the high comorbidity between depression and dementia necessitates early differentiation to prevent mutual symptom exacerbation and maintain Quality of Life (QoL). This pilot study of eleven healthy students establishes a framework for biological signal-based depression detection, serving as a foundational step toward automated, objective diagnostic tools for clinical use.

The expansion of the digital domain has resulted in a substantial increase in digital communication, with email emerging as one of the most prominent channels. The proliferation of email communication is apparent in both professional and personal contexts, thereby creating numerous vulnerabilities for malicious actors to exploit. Spam emails, a form of unsolicited correspondence often bearing malicious intent towards recipients, have been an ongoing challenge for email users since the inception of email technology, and this problem has been exacerbated by the growth of the digital landscape. Email spam filters are integral components of email clients, engineered to identify potentially harmful messages and alert users to their malicious content. Phishing, frequently the initial phase of malware-based attacks, is evolving rapidly, with malware becoming increasingly sophisticated over time. A widely adopted approach for detecting malicious activity within malware and spam domains is the application of machine learning. Our aim is to assess the impact of the evolution within the spam email domain on these machine learning-based detection systems and to explore strategies for mitigating associated performance degradation.

Recent developments in brain recording are driving a demand for machine learning tools capable of decoding the latent structure of large populations of neurons. In this paper, we provide a comprehensive survey that outlines the trajectory of Latent Variable Models (LVMs) from early state-space models to more recent deep generative models. We organize the literature into three closely related domains: (1) Single-Region Latent Dynamics, which includes models such as linear dynamical systems to more complex dynamics represented by Recurrent Neural Networks (RNNs) and Neural Ordinary Differential Equations (ODEs); (2) Multi-Region Communication, which employs probabilistic as well as subspace methods to study how information is transferred across different brain areas considering synaptic propagation delays and network connectivity; and (3) Behavior-Aligned Modeling, which seeks to disentangle neural activity related to task performance from other internal states via supervised or contrastive learning. This survey also includes large-scale neural foundation models, such as Transformers and diffusion models, that rely on large-scale pre-training for optimal performance across subjects. Finally, we conclude and discuss benchmarks, evaluation criteria, and open challenges, such as the ability to identify causal links or directionality of communication, to facilitate future research for bridging interpretable brain dynamics with reliable neural decoding.

Distributed machine learning (ML) is a key paradigm for today's large-scale artificial intelligence applications. As model inference arises as an important use case, faithful modeling of latency-sensitive collective communication has never been more important. Capturing the device architecture and modeling control and data paths at high fidelity is therefore a necessity today. Having a common, detailed representation for distributed ML infrastructure is also crucial. We revisit the promising open-source, community-driven simulator: ASTRA-sim. In this work, we identify limitations of the current ASTRA-sim simulator and augment it with new features. To this end, we enable fine-grained, high-fidelity simulation with a standardized infrastructure representation, opening new design space exploration opportunities. We propose the simulation at cache-line-sized load-store granularity, with a detailed graphics processing unit (GPU) execution model, to balance simulation scalability and fidelity. We also introduce InfraGraph, a standardized representation to capture distributed ML network infrastructure in detail. Using the updated ASTRA-sim 3.0 simulator, we showcase interesting design space explorations for designing optimized collective algorithms, network requirements, and GPU architectures.

Data leakage -- contamination of a model with information unavailable at baseline -- is the dominant reproducibility failure in machine-learning-based science, yet detection tools require training code, external data, or domain expertise. None operates on the artifact an auditor most often holds: the model's output. We ask what can be decided about leakage from predictions and outcomes alone. We give a decision-theoretic framework in which leakage diagnostics are functionals of the predicted-risk/outcome law, parameterized by a threshold-weighting linked to proper scoring rules and decision-curve analysis. We prove a sharp impossibility: a recalibrated leak matching an honest model's calibration and discrimination is indistinguishable from honest performance by \emph{any} function of the predictions, so the broad class is detectable only against an externally supplied ceiling on achievable discrimination. We then prove what leakage cannot hide: a near-deterministic subgroup -- the signature of a near-label leak -- produces a sustained unit-purity head that no legitimate predictor of a non-deterministic outcome can manufacture, yielding a prior-free test. These results organize leakage into a trichotomy -- miscalibrated, broad-calibrated, and deterministic -- each with a matched detector and failure mode. We validate on UK Biobank using time-windowed comorbidity leakage with known, graded severity, measuring a detection floor of $Δ\cstar \approx 0.007$ on this endpoint, below which residual leakage is undetectable from output and too small to alter conclusions. The numerical floor is cohort- and endpoint-specific; the structural lesson is general: output-only detection fails where residual leakage is indistinguishable from an honestly stronger predictor. The test returns a verdict on a prediction vector in under a second on commodity hardware.

Machine learning is increasingly used in critical domains, where both predictions and their associated confidence levels influence important decisions. To enhance transparency in such scenarios, it is important to understand why a model is confident or uncertain about its predictions. Recent logic-based approaches provide abductive explanations, minimal subsets of features sufficient to preserve the predicted class, with correctness guarantees. However, these methods focus solely on classification behavior and may produce explanations that cover instances with low predictive confidence. In this work, we introduce the concept of Minimum Confidence Threshold (MCT), which quantifies the weakest confidence guarantee provided by an abductive explanation. Building upon this concept, we propose confidence-aware abductive explanations, which preserve not only the predicted class but also a user-specified confidence guarantee. We formulate MCT computation as an optimization problem and introduce an algorithm for generating minimal explanations that satisfy a desired confidence threshold. We evaluate the proposed framework on boosted trees for binary classification, although the approach is applicable to other machine learning models that provide confidence scores. Experimental results show that traditional abductive explanations often provide substantially weaker confidence guarantees than the confidence associated with the explained instance itself. In contrast, confidence-aware explanations consistently improve the minimum confidence guaranteed by an explanation while requiring only a modest increase in explanation length. These properties make the proposed approach particularly suitable for applications where both predictive correctness and confidence are essential for trustworthy decision making.

AI efficiency at scale is becoming critical in finance as market data volumes surge across equities, ETFs, FX, options, and high-frequency trading streams. This growth creates a core challenge for mature financial AI systems: models must learn from larger historical corpora while still meeting real-time latency constraints in trading, risk management, and derivative pricing. We use exact nearest-neighbor learning for high-frequency financial time series as a concrete case study to show that Mojo-based financial AI can address this challenge. We introduce a Mojo SIMD k-d tree with variance-based splitting, contiguous flat-buffer storage, and compile-time vectorized distance computation. We also provide a runtime result showing that, under standard pruning and implementation-cost assumptions, the Mojo SIMD k-d tree asymptotically dominates Mojo SIMD brute force and scikit-learn's k-d tree in the fixed-stock, large-$n$, moderate-dimensional regime. Empirically, across eight financial datasets on x86 and ARM64 with up to 277K training samples, the method achieves 17.5--21.6$\times$ speedup over scikit-learn's k-d tree on x86 and 28.1--43.5$\times$ over scikit-learn brute force on ARM64 equity/ETF datasets, while preserving exact outputs. Beyond nearest-neighbor inference, Mojo's compiled execution enables an Extra Trees-based implied-volatility pricing model to train on $10\times$ more options data, reducing put-IV RMSE by 8.0%. These results position Mojo as a scalable, production-ready stack for financial AI and a promising foundation for efficient AI in other data-intensive fields. \keywords{Financial AI \and AI Efficiency \and Mojo \and SIMD \and K-D Trees \and KNN \and High-Frequency Trading \and Financial Time Series \and Scaling}

Submodular function minimization has gained a lot of interest in recent years. They are highly applicable in the area of Computer Vision and Machine Learning. Often such applications require to work with submodular functions defined on distributive lattice. Current best way of dealing with it is using a transformation which extrapolates the submodular function for the respective boolean lattice. It makes optimization system too inefficient due to enlargement of the working space. Quantitatively, the expanded space has additional exponential (in set size) number of elements. We propose a generic framework for dealing with distributive lattice which only works within distributive lattice. Our framework allows one to use already established submodular function minimization algorithms for boolean lattice. In our experiment, we show the huge improvement in terms of running time over tranditional methods for handling distributive lattice.

Feature interactions drive much of the predictive power of machine learning models, yet existing explanation methods only detect and quantify interactions without revealing their functional form, or visualize only restricted interaction types. We propose Surrogate-based Analysis of Interactions via Local effect Smooths (SAILS), a model-agnostic framework that analyzes pairwise interactions through interpretable generalized additive model (GAM) surrogates fitted to the local effects of a black-box model. For each interval of a feature of interest, the surrogate smooth terms isolate the interaction components on derivative level, enabling (i) interaction detection through a heuristic derived from significance tests on smooth terms, (ii) interaction form categorization into linear, product-separable, and non-product-separable types, and (iii) tailored, interpretable visualizations for each interaction type. We empirically validate the framework through controlled simulations and a real-world task, demonstrating its effectiveness for pairwise interactions, with limitations under strong feature correlations and higher-order interactions. SAILS fills a notable gap in the XAI toolbox, going beyond detection of interactions alone to characterizing their functional form.

Semantic faults specific to the use of machine learning models are a common problem for machine learning developers, causing suboptimal predictions, high computational cost, or incorrect outputs. For example, one may erroneously use unscaled data to train a scale-sensitive model. Machine learning developers detect these faults after training their models and manually analyzing the results, making it an inefficient process. We propose a novel data-aware static analysis approach to detect semantic faults in machine learning code, allowing developers to reveal these bugs while writing code instead of after training the model. Our approach uses combined data and control flow analysis, and API contracts, enabling data-aware reasoning about machine learning code at a high level of abstraction. We highlight the potential of our solution by analyzing a sample of real-world machine learning notebooks, finding that we can detect faults that require a data-aware approach.

The rapid growth of large-scale machine learning (ML) has made distributed training across multiple GPUs a fundamental component of modern ML systems. As model sizes and computational throughput continue to increase, communication overhead has become a dominant bottleneck in multi-GPU training, particularly when computation and communication are executed sequentially. This work explores concurrent execution of computation and collective communication using two portable runtime controls: shared-memory-driven occupancy shaping for computation kernels and elevated scheduling priority for communication kernels. Our approach regulates computation-kernel residency through per-block shared-memory allocation, leaving sufficient on-chip resources for communication kernels to make progress. In addition, assigning higher priority to communication streams ensures steady communication progress once resources become available. Experiments on NVIDIA A40, A100, H100, and AMD MI250X GPUs demonstrate that the proposed method enables effective computation-communication overlap and reduces total execution time by up to 25.5 percent, without modifying vendor libraries or kernel implementations.

Electronic health record (EHR) notes are dense medical documents containing large amounts of information, often filled with complex medical jargon. Highlighting all details in EHRs helps reduce the likelihood of missing crucial information by drawing attention to key content. This study proposes the design of a Cardiology Interface Terminology (CIT) to accurately highlight all details in EHR notes of cardiology patients. We introduce an innovative Machine Learning (ML) technique for the design of CIT. The ML technique requires training data. Manual preparation of such training data is time-consuming and expensive. The process of the CIT design includes three phases. In the first two phases, we innovatively derive a training data CIT to be used by the third phase, ML technique. We start by designing an initial CIT, composed of several components: the cardiology-related sub-hierarchies of SNOMED, other SNOMED concepts mined from EHRs of build set, and necessary components of terms e.g., medical abbreviations and medications. Utilizing an iterative process, fine-grained phrases containing initial CIT concepts are extracted from build set as CIT concept candidates. The candidate concepts are semi-automatically reviewed before being added to CIT, yielding the training data CIT, TCIT. In the third phase, a ML model is trained with TCIT to identify candidates fitting to be concepts in the CIT. This model is used to extract further concepts from build set, yielding the final CIT. The final CIT is then used to highlight the test set and evaluate the extent to which it captures details in an unseen EHR dataset. For this purpose, four evaluation metrics, coverage, breadth, completeness, and conciseness are used. The highlighted test set has a coverage of 74.21%, with a breadth of 1.68. For 20 random notes in test set, the average completeness is 98.2% and average conciseness is 84.2%.

Solving machine learning problems is complex and typically reserved for experts. Over the past two decades, systems have emerged to support non-experts. Based on our review, we identify three categories: (1) fully automated AutoML systems, (2) expert cheat sheets for algorithm selection, and (3) decision-support systems using selection criteria (accuracy, transparency, data requirements). We propose a new platform combining categories 2 and 3 to deliver semi-automated, intelligent solution recommendations for non-experts. Unlike existing approaches that recommend a single algorithm, our platform suggests a complete pipeline tailored to the user's problem. It integrates expert-defined selection criteria with transfer learning and automatically extracts data characteristics (e.g., class imbalance, missing values) from user-provided datasets. The platform uses first-order logic to reason over its knowledge base and recommends suitable algorithms ranked by relevance. It features a user-friendly interface and connects to a crowdsourcing platform for ML experts, ensuring continuous updates. The platform is built incrementally, allowing seamless integration of new algorithms, criteria, and domain knowledge. To our knowledge, this is the first free, publicly accessible online framework that systematically captures and operationalizes expert knowledge to guide non-experts in solving ML problems in a structured, transparent manner.

Scientific machine learning is limited less by model size than by the data it is trained on. Observational data records what happened but not why; template synthetic data has a known generating process but only for the simulator's template, not the case a user faces. We argue a third option is now operationally feasible: instrumented data, in which every datum carries the mechanistic model that produced it, an explicit uncertainty over that model, and an executable family of counterfactuals. Verification-and-validation (V&V) instrumented image-to-simulation pipelines are one realisation: a sensor observation becomes a fully specified, solver-backed simulation with explicit, editable parameters and a propagated aleatoric/epistemic uncertainty. The substrate is case-specific, mechanistically supervised, and supports causal interventions through Pearl's do-operator. Near-term consequences for validation, auditing, and surrogate training span computational biology, climate, materials, fluid mechanics, and medical imaging; a longer-term, falsifiable implication concerns foundation models for scientific reasoning.

Understanding how training data shape neural network predictions is a central problem in modern learning theory. In 2020, Pedro Domingos proposed an interpolation formula valid for every model learned by deterministic gradient descent. It expresses the model's prediction as an integral, along the optimization path, of a data-dependent kernel that aligns the model's gradients at the test and training data. Such a first-order characterization remains valid for models trained with batch-based stochastic optimization. In this paper, we develop second-order forms of these interpolation formulas. We show that the leading path-kernel interpolation is supplemented by a curvature-weighted interpolation term. For stochastic gradient descent, an additional sampling-induced component appears, coupling the curvature of the prediction with the covariance of mini-batch gradient noise. We also extend the representation to stochastic gradient descent with momentum, where the interpolation structure is preserved but with the weights modified by a memory-related factor. Moreover, we establish a concentration estimate for the terminal prediction, identifying the fluctuation scale around the expected second-order representation. Together, these results provide a refinement of the path-kernel interpretation of neural network prediction.

Many important outcomes unfold as dynamic cascades, including product adoption, disease spread, financial distress, and information diffusion. A central challenge is to recover the hidden influence network behind these cascades. Existing methods typically assume a specific diffusion model, and their performance degrades substantially when that assumption is misspecified. We propose CascadeNet, a Jacobian-based machine learning framework for network recovery that does not require specifying a diffusion mechanism. The key idea is that the underlying influence structure can be characterized by the Jacobian of the one-step transition function. CascadeNet first constructs a flexible estimator of the transition function, and further applies Neyman-orthogonal debiasing via the Riesz representer, so that the debiased Jacobian is $\sqrt{n}$-consistent and asymptotically normal, enabling formal inference on the network structure. We validate CascadeNet in both a simulation exercise and a real-world empirical application. In simulations, where the data-generating process is known, CascadeNet achieves the highest network recovery accuracy across nine common data-generating processes. In an empirical application to COVID-19 transmission across Spain's 52 provinces, CascadeNet recovers transmission networks that are significantly correlated with the true inter-province mobility network, whereas networks recovered by baseline methods show no significant alignment with the ground truth.

Physics-informed machine learning is often assessed by curve error, although engineering use depends on downstream decisions: ranking candidates, avoiding infeasible designs and limiting regret. We introduce pinn-gym, an open benchmark for material-conditioned lattice design that couples a transparent reduced-order crush-and-impact oracle with five printable polymer cards, dimensionless force-response targets and a protocol spanning curve fidelity, physical admissibility, top-k retrieval and mass regret. Across per-material, pooled and cross-material settings, low nRMSE is frequently insufficient to identify useful design selections. Physics-informed losses alter trade-offs rather than monotonically improving all metrics, and dimensionless conditioning improves comparability without making transfer symmetric. The benchmark is not a certified material model; within the released oracle, candidate generator and material cards, pinn-gym provides a reproducible testbed for evaluating PIML surrogates as decision systems rather than curve predictors alone.

This paper uses geometry to explain how a machine learning model can be stolen using an already existing well-known method. The author has shown the exact conditions required to perfectly copy the final layer of a transformer network. When looking deeper into the hidden layers the author has explained clear limits. The author has also demonstrated that a hidden network cannot be fully reverse engineered just by looking at the final results. The research clearly maps out what can and cannot be stolen from a model.

The dynamic nature of Internet of Things (IoT) environments affects the long-term effectiveness of Machine Learning as a Service (MLaaS) compositions. Existing adaptive composition methods are mainly based on service replacement or re-composition, where identifying suitable substitutes is difficult and time-consuming. To address this, we propose a novel Test-Time Adaptive (TTA) composition framework for MLaaS in IoT environments. First, we introduce a TTA-aware composability model to determine whether adapted services remain compatible with the existing composition. Next, we design a service-level adaptation model to adjust individual services during inference while preserving composition performance. Experimental results demonstrate that the proposed framework reduces computational time more effectively than traditional adaptive approaches.

Establishing quantitative relationships among mix design, raw material properties, curing conditions, and performance remains a long-standing challenge in cementitious materials, particularly for alkali-activated materials with variable precursor and activator chemistry. Here, we curated the largest literature-derived alkali-activated slag (AAS) dataset to date, comprising over 3100 compressive strength records, 155 chemically distinct ground granulated blast-furnace slags (GGBSs), and 24 attributes incorporating precursor chemistry, fineness, and reactivity. Multiple machine learning (ML) algorithms were benchmarked across progressively enriched feature scenarios, demonstrating that integrating GGBS compositions, fineness, curing conditions, and specimen geometry improves predictive performance. The average metal oxide dissociation energy (AMODE), a physically interpretable representation of precursor reactivity, provides a compact alternative descriptor to explicit oxide compositions while enabling comparable predictive performance. Model interpretation revealed physically consistent trends from heterogeneous data, including non-monotonic effects of Na2O dosage and silicate modulus, reduced predicted strength at higher water content and larger specimen size, and coupled oxide-level effects more coherently represented by AMODE than by individual oxide contents. Statistically constrained design space exploration reveals reactivity-dependent trade-offs among strength, embodied CO2 emissions, and cost. The design maps identify high-strength regions with substantially lower CO2 emissions than OPC-based references at similar cost. Overall, this work demonstrates how reactivity-informed ML can extract physically meaningful trends from heterogeneous AAS data and guide source-dependent binder design. The curated dataset is publicly accessible to support advances in cement and concrete research.

TorchKM is an open-source library for kernel machines, including support vector machines, kernel logistic regression, and kernel quantile regression, with GPU acceleration. The library features a scikit-learn-style API and is designed to exploit GPU-friendly linear algebra, accelerating the full training and model-selection pipeline through intelligent reuse of matrix operations. Benchmarks show competitive predictive performance with substantial speedups over standard baselines. The efficiency and programmable design also make TorchKM a kernel-learning component for AI-driven workflows. Code and documentation are available at https://github.com/YikaiZhang95/torchkm, and the package can be easily installed via PyPI.

Representative data is fundamental in machine learning, as limited data hinders generalisation. Collecting sufficient real-world samples is often infeasible. Synthetic data generation offers a practical solution, but only if the generated data faithfully reflects the structure of real observations. In this paper, a method for generating synthetic regression datasets that structurally resemble physics equations from a given equation corpus is presented. The approach uses a Bayesian Probabilistic Context-Free Grammar to capture the underlying algebraic structure of the corpus, from which novel equations are sampled. To ensure the generated inputs lie within a physically meaningful domain, the applicability domain is characterised for each equation through non-intrusive probing, also recovering inter-variable constraints. Input sampling further mimics realistic experimental conditions by drawing from random sub-ranges of the valid domain with mixed uniform and truncated normal distributions. The generated data is statistically validated against the Feynman equation corpus using Kolmogorov-Smirnov tests. The generated equations match the corpus on all of the eight studied structural features, compared to only two for an unsmoothed purely probabilistic grammar, demonstrating that the Bayesian prior is essential for structural fidelity given the size of the corpus. In a downstream hyperparameter-tuning task, a gradient-boosted regressor tuned on the synthetic data picks, on average, the 6th-best configuration out of 20 on real data, matching the result of tuning on real data itself and substantially outperforming random expression trees (10th) and noise (19th).

Multiple machine learning models can achieve near-equivalent predictive performance on the same task, yet provide divergent feature-based explanations. This is called the Rashomon effect of (explainable) machine learning, and it raises the question of which explanations, if any, are trustworthy. We propose a framework based on metamorphic testing that assesses explanation faithfulness without requiring ground-truth labels by exploring attributed feature importance from post-hoc explanation methods. Five metamorphic relations formalize expected consistency properties between model behavior and feature attributions. We apply this general framework to two tabular regression datasets and two post-hoc explainers (SHAP and LIME) to demonstrate the approach. The framework offers a practical, model-agnostic tool for selecting accurate models with reliable and trustworthy explanations.

The rights to rectification and erasure, as established under the General Data Protection Regulation (GDPR), are central to protecting individuals' privacy. However, their effective enforcement in machine learning (ML) systems remains challenging. Existing work has largely addressed these rights from either a legal or a technical perspective in isolation and disregards the fact that models are produced in complex supply chains involving multiple actors across development, distribution, and deployment. This paper presents a holistic survey of challenges in implementing the rights to rectification and erasure in ML models. Drawing on academic literature and guidance from data protection authorities, we find that many GDPR requirements cannot yet be technically met in practice. Our findings further suggest that issues arising in ML supply chains are insufficiently addressed in research. To tackle this gap, we introduce the notion of models in the dark -- derived models created further downstream in an ML chain without sufficient transparency or traceability -- and analyse the urgent challenges posed by this phenomenon. By adopting an interdisciplinary perspective, this work contributes to bridging the gap between legal requirements and the technical implementation of data subject rights in ML, ultimately supporting the development of trustworthy artificial intelligence.

Designing neural architectures for time-series forecasting and anomaly detection remains a resource-intensive task that often requires substantial domain expertise. Traditional Automated Machine Learning (AutoML) systems typically rely on static, predefined search spaces, limiting their ability to adapt to diverse data characteristics. We present GenAutoML, an agentic framework that leverages Large Language Models (LLMs) as neural architects to bridge natural-language requirements and executable PyTorch implementations. The framework incorporates a Sandboxed Reflection Loop for autonomous code refinement and a Signature-Aware Runtime that enforces architectural consistency and execution safety. To improve robustness under non-stationary conditions, we further introduce a Dynamic Reversible Instance Normalization (Dyn-RevIN) wrapper. Experiments on the ETTh1, ETTm1, and Weather benchmarks demonstrate that GenAutoML can dynamically generate task-specific neural architectures tailored to dataset characteristics. Among the generated models, WaveInterferenceNet achieves inference latency below 0.01 ms per sample while maintaining competitive predictive performance. By emphasizing computational efficiency, architectural adaptability, and stable optimization behavior, GenAutoML enables the creation of ultra-lightweight neural networks suitable for resource-constrained and latency-sensitive Edge AI deployments.

Ensuring public safety in densely populated urban environments remains a critical challenge, necessitating the deployment of intelligent and automated video surveillance systems. Traditional surveillance approaches rely heavily on manual monitoring, which is inefficient and susceptible to human fatigue, delayed response, and observational errors. To overcome these limitations, this work presents a real-time object detection-based surveillance framework. The proposed system focuses on detecting guns, knives, and region-specific blunt objects commonly involved in violent activities in Indian surveillance scenarios. A key contribution of this work is the use of a custom-created dataset collected using a mobile camera, consisting of 336 labeled images of blunt objects such as iron rods, wooden sticks, and plastic rods. This dataset is combined with a publicly available dataset of 7,623 images of guns and knives, forming a consolidated dataset of 7,959 images across three classes: gun, knife, and blunt object. The combined dataset is used to train a YOLOv8-based object detection model for real-time performance. Experimental evaluation shows that increasing the training duration significantly improves recall and average precision for the blunt object class without signs of overfitting. Overall, the proposed framework achieves an effective balance between accuracy and efficiency, making it suitable for deployment in real-world surveillance environments such as campuses, public spaces, and transportation areas.

Context. Despite the growing adoption of Machine Learning Operations (MLOps), teams often approach MLOps projects in an ad hoc manner due to the lack of consolidated architectural guidance. The community would benefit from a reference that synthesizes knowledge to inform the architectural design of MLOps systems, especially regarding the integration and deployment of ML models. Objective. In response, our goal is to provide a comprehensive overview of architecturally significant guidelines for the integration and deployment of ML models in MLOps systems. Method. We conduct a gray literature review of 103 web sources to analyze state-of-practice knowledge on MLOps model integration and deployment. We then apply thematic analysis to synthesize these practices into recommended guidelines. Results. We contribute a collection of 25 architecturally significant MLOps guidelines for model integration and deployment, organized into five categories, and describe their impact on the overall system architecture. Conclusion. Our results serve as an overview of state-of-practice MLOps guidelines to support researchers and practitioners with the integration and deployment of ML models in their MLOps systems.

We introduce Graph Cascades, a mesoscopic rewiring strategy for Graph Neural Networks (GNNs) and Graph Transformers (GTs) that captures intermediate-scale graph structure beyond purely local edges or fully global attention. Using contagion-based diffusion processes, Graph Cascades constructs, in O(|V|+|E|) time, an auxiliary graph where node pairs supported by repeated multi-hop reinforcement are promoted to direct neighbors. We theoretically characterize when reinforcement-based rewiring helps: sufficient conditions under which reinforcement-based edge selection is more label-aligned than direct adjacency, an SBM witness in which two-hop reinforcement is perfectly homophilic, and a formalization of mesoscopic connectivity via graph effective resistance. Empirically, across node-classification benchmarks, Graph Cascades improves multiple GNN and sparse-GT backbones, with the most reliable gains observed on heterophilic and moderate- to high-degree homophilic graphs. The theoretical conditions also identify regimes where mesoscopic rewiring is unlikely to be beneficial -- low-degree regular graphs and graphs with structural bottlenecks -- and these predictions match the observed failures. We additionally observe tight correlations between performance and structural properties in the rewired graphs.

Controlled experiments are the backbone of machine learning research, but at the scale of modern foundation models, they have become prohibitively expensive. Instead, the community increasingly relies on research strategies that approximate the ideal experiment at a fraction of the cost: proxy experiments and scaling laws, observational studies with publicly available models, and single-run designs that leverage variation within individual training runs. In this work, we argue that there is no free lunch when approximating large-scale experiments on a compute budget. Specifically, savings in compute come at the cost of validity threats -- hidden and sometimes untestable assumptions that, when violated, can invalidate research claims. To help navigate such threats, we propose an evaluation framework that casts foundation model research as a causal inference problem. Within this framework, we evaluate different research strategies through four types of validity adapted from the empirical social sciences -- statistical, internal, external, and construct validity. We find that each strategy comes with a characteristic validity profile: proxy experiments trade external and construct validity for statistical and internal validity; observational studies face confounding and effect heterogeneity; and single-run designs are strained by interference between treated units. This analysis reveals several validity threats that have received insufficient attention in the literature. Overall, our evaluation framework provides researchers with a practical toolkit for scrutinizing validity threats in foundation model research~designs.

Machine learning engineering (MLE) agents promise to automate end-to-end ML pipeline development from raw data and natural language instructions, potentially making ML accessible to non-technical domain experts. However, in sensitive and regulated domains, this abstraction creates a responsibility gap: end-users may lack visibility into design choices that affect correctness, robustness, fairness, and regulatory compliance. We argue that existing benchmarks are insufficient to assess whether MLE agents can be safely applied in such settings. We propose desiderata for a responsibility-centered evaluation framework and conduct an exploratory study on melanoma classification, focusing on fairness across skin tones as a responsibility constraint. When evaluating two recent MLE agents, we find that agent-generated pipelines show high variance and consistently underperform manually designed baselines in both predictive quality and fairness, despite fairness-oriented prompts. These preliminary results suggest that further research is needed towards redesigning MLE agents to allow humans to guide the search process and reliably assess the compliance and quality of the generated ML pipelines.

Large-scale hyperparameter optimization (HPO) in automated machine learning (AutoML) consumes substantial computational resources, raising growing concerns about scalability and energy efficiency. Existing methods use prior information heuristically to accelerate both black-box and multi-fidelity settings, but they lack a characterization of how prior informativeness quantitatively reduces sample complexity. In this work, we provide the first distribution-dependent sample complexity bounds for multi-fidelity HPO with priors through the formal lens of fixed-budget best-arm identification. By modeling priors directly over arm means as configuration performance, we derive explicit, distribution-dependent error bounds that quantify the relationship between priors and evaluation budget. Our analysis shows that informative priors, which concentrate probability mass on near-optimal arms, yield reductions in the number of required evaluations, whereas baseline performance is recovered with uninformative or misleading priors. We conduct proof-of-concept experiments on a synthetic benchmark and on LCBench, a common multi-fidelity HPO benchmark for deep learning, to confirm our theoretical results, achieving up to 90% budget reduction while retaining solution quality. Together, our results provide a principled foundation for prior-guided and compute-efficient green AutoML.

Accurate flood forecasting is essential for mitigating disaster risks and protecting communities. However, purely data-driven machine learning models often struggle in data-scarce environments and may violate fundamental hydrological principles. Standard Long Short-Term Memory (LSTM) networks can generate physically inconsistent predictions, particularly when extrapolating to extreme weather conditions. To address these limitations, we propose a Physics-Informed Machine Learning (PIML) framework that incorporates hydrological knowledge directly into the loss function of an LSTM model. Specifically, a Trend Alignment constraint penalizes directional inconsistencies between precipitation and discharge trends, improving model robustness without requiring complex hydrodynamic equations. This regularization encourages the model to learn physically plausible hydrograph behavior, even with limited training data, while enhancing reliability during peak flood events. Experimental results show that the proposed physics-informed model outperforms a standard LSTM baseline in data-scarce settings, increasing the Nash-Sutcliffe Efficiency (NSE) from 0.20 to 0.23 when trained on only 5% of the available data. Additional stress tests under simulated extreme climate scenarios demonstrate that the baseline model exhibits unstable behavior, whereas the physics-informed model maintains directional consistency and physical plausibility. Although accurately predicting extreme peak magnitudes remains challenging with limited data, the proposed approach substantially reduces unphysical fluctuations common in purely data-driven models. These findings demonstrate that simple physical constraints can significantly improve the reliability of deep learning models for real-time flood forecasting, offering a practical solution for ungauged basins and evolving climate conditions.

Conventional hearing aids rely on fixed, frequency-dependent amplification and compression to manage reduced sensitivity, which often fails to provide sufficient listening support in complex environments, such as situations with multiple speakers (the ``cocktail party'' problem). To more comprehensively address the underlying encoding dysfunctions of hearing loss, we introduce the Differentiable Auditory Loop (DAL), a new open-source framework for personalized hearing aid design and fitting. Our first implementation of DAL incorporates CARFAC, a differentiable model of human cochlear function, which we ported to JAX, to optimize a deep neural network to match impaired auditory neural activity patterns with a normal-hearing reference. To build a hearing aid with the fine-grained spectro-temporal signal processing required, we adopt SEANet, a waveform-to-waveform fully convolutional UNet generator. We fine-tune the network by comparing the outputs of a CARFAC model fitted to normal hearing with that of a CARFAC model fitted to match each subject's individual hearing impairment. The comparison is done using loss functions derived from the respective CARFAC neural activity pattern (NAP) outputs and stabilized auditory images (SAIs), the latter providing a 2D representation that captures phase-insensitive temporal structure in the auditory nerve output. Through gradient descent, the SEANet model learns to both denoise the input and compensate for the hearing loss modelled by the impaired CARFAC model. Across neural-representation and signal-fidelity metrics, the DAL-optimized SEANet model outperformed the tested master hearing aid (MHA) baselines. The DAL framework provides a practical path toward model-based, machine-learning-driven personalization of hearing aid signal processing. Next steps include hardware deployment to enable real-world clinical testing.

Breast cancer recurrence, a leading cause of long-term mortality among survivors, requires timely and accurate risk assessment to guide follow-up care and treatment planning. Traditional predictive models, often limited to either structured or unstructured data alone, struggle to capture the full clinical context. This study examines the impact of integrating multi-modal clinical data, including treatment records, pathology reports, and clinician notes, on recurrence prediction. By integrating a rule-based regular expression extraction mechanism with a rigorous precedence-based conflict reconciliation strategy, our approach effectively recovers definitive tumor characteristics from free-text pathology narratives to augment structured records. We also benchmark performance against commonly used feature sets from prior breast cancer studies to assess the added value of multi-modal integration. Single-source and multi-modal inputs are evaluated across a range of machine learning models. Results show that multi-modal integration consistently improves predictive accuracy compared to single-modal methods.

The IEEE P3109 draft standard defines a parameterized family of binary floating-point formats and associated operations, with a focus on facilitating machine learning. These formats allow efficient and consistent representation of values in a small number of bits. The defined formats are parameterized over width and precision in bits, signedness, and the presence of infinities. Operations are defined by decoding floating-point values to the set of closed extended reals: the reals augmented with positive and negative infinity and NaN (Not a Number). Explicit treatment of NaN and infinite operands ensures that only real arithmetic is invoked in operation definitions. Extensive rounding and saturation modes are defined; stochastic rounding is included. Operations are exception-free, accelerating throughput, with exceptional situations communicated through return values, e.g., NaN. Operations on blocks of values sharing a common scale factor are defined in terms of the underlying operations in a uniform manner. System vendors may describe approximate implementations via a novel scale-invariant measure, akin to units in the last place, called kappa-approximation. Standard function definitions and various other properties are mechanically verified and generated using formal specifications.

Large machine learning models benefit substantially from multimodal inputs that provide a complementary view of the same example. We introduce QUIVER (QUantum-Informed Views for Enhanced Representations, a paradigm that enriches classical data-driven features with a quantum Fisher view: a geometrically motivated, basis-independent summary of higher-order correlations captured by a variational quantum circuit (VQC) trained to perform the same task. Unlike classical feature augmentation, the quantum Fisher information matrix encodes the intrinsic geometry of the learned quantum state manifold. While this feature map, motivated by quantum information theory, is ordinarily non-trivial to model classically, it can surface statistical structure that additional classical data or model capacity finds difficult to learn. This makes the quantum Fisher view a genuinely complementary modality rather than a redundant one. We demonstrate that QUIVER improves standard performance metrics on two benchmark datasets from very different fields: QM9 for predicting molecule properties, and JetClass for predicting jet flavor at the Large Hadron Collider (LHC). The core contribution, however, is domain-agnostic: the quantum Fisher view can be fused into a broad class of model architectures via targeted modifications to the base architecture, to incorporate information about the quantum geometry of the problem. These results demonstrate that quantum-geometric features, extracted from simulated variational circuits, can deliver measurable value for standard machine learning tasks, well before the advent of fault-tolerant quantum hardware.

Knowledge of real-time road slipperiness, or even better, a refined estimate of peak grip potential, is a critical input for vehicle warning and intervention control systems. Typically, friction is estimated through dynamics-based recursive estimators by calculating the slip slope; however, its efficacy is heavily constrained by the vehicle dynamic scenario. When the vehicle is cruising and there is little to no slip, these methods become ineffective due to the inability of present-day production-grade sensors, such as wheel speed sensors, and methods to either measure or accurately estimate micro slip, which is crucial for distinguishing different surfaces. To address this challenge, the correlation between vehicle signals and road surface condition during cruising needs to be uncovered using machine learning. In this paper, a feature-based framework and an end-to-end data-driven framework are used to correlate the statistics of vehicle dynamics behavior with the condition of the road surface and perform binary classification into grip, dry or damp, and slip, snow or ice, conditions. A sliding-window approach is adopted to batch a short buffered window of wheel speeds, wheel torques, longitudinal acceleration, steering angle, and yaw rate, which are fed into a machine learning module for predicting the road state. Validation results on public-road data show scenarios where the data-driven method identifies the road surface correctly even during cruising, showing promise for accurate data-driven friction-related state estimators in the field of tire and vehicle dynamics.

Self-harm is a major public health concern, but current surveillance relying on hospital presentations is inadequate due to the low sensitivity of diagnostic codes. Emergency Department (ED) triage notes, recorded at the initial point of contact, provide a succinct summary of presentations and an opportunity to identify self-harm. We developed a three-stage approach, augmenting traditional machine learning with large language model-based screening and evidence extraction to detect self-harm in ED triage notes. We assessed model transferability across three Australian hospitals. Our approach showed AUPRCs of 0.887 +/- 0.016 and 0.884 +/- 0.012 during internal and external validation. Prospectively, it achieved AUPRC of 0.881 +/- 0.008 at the development site, and 0.879 +/- 0.012 and 0.816 +/- 0.015 at two external sites without site-specific retraining. A key advantage of the approach is that it enables identification of the primary self-harm method with an accuracy of 95%, supporting more granular surveillance beyond binary classification.

Our work presents a method for ECG segmentation and arrhythmia detection using Tiny Machine Learning (TinyML) models for real-time, on-device inference on resource-constrained embedded systems. We develop INT8 quantized autoencoder-based TinyML models with minimal layers and parameters for embedded deployment. These models are evaluated using a custom dataset derived from the MIT-BIH Arrhythmia Database and validated in both PC-based simulations and on-device environments. For the evaluations, over 95,000 ECG segments are processed on an ESP32-S3 microcontroller running the TensorFlow Lite Micro runtime. Post-evaluation, detailed analysis, including annotation-wise and record-wise failure analysis, is conducted to characterize model behavior across diverse ECG morphologies and rhythm patterns and to explain missed detections. In several cases, apparent misclassifications may correspond to early or subtle anomaly patterns labeled as normal in the reference annotations, highlighting the model's sensitivity. A refined evaluation by filtering out ambiguous cases in the dataset shows that the best-performing DNN-based autoencoder achieves a recall of 84%, an F1-score of 79%, a model size of approximately 180 KB, and an inference latency of 9 ms on-device. These results demonstrate the feasibility of low-power, privacy-preserving embedded wearable systems capable of performing accurate arrhythmia detection entirely on-device.

Consumer-price measurement increasingly draws on alternative data sources -- scanner, web-scraped, and transaction/receipt data -- whose product descriptions are short, noisy, and carry no standard product code, so each item must first be mapped to a consumption classification (e.g., the UN COICOP scheme) before prices can be compared. This paper studies that mapping as a general, reproducible method. The pipeline is: (i) text normalization and tokenization of noisy item names; (ii) a prefix-tree (trie) rule-based pre-classifier driven by per-category key-phrases and stop-phrases; and (iii) a per-category binary confirmation model. For labels at scale we use a human-in-the-loop protocol in which annotators give a binary valid/reject judgment aggregated by a dynamically updated reliability weight; the model joins the same rule, enabling continual fine-tuning. On a reproducible synthetic benchmark of six COICOP-like categories, under one matched protocol, cheap models win and order-sensitive ones do not help: a character n-gram logistic regression tops every category (mean F1 = 0.997), word-order features add nothing, and small CNN/LSTM models are the weakest in this small-data regime. The trie alone admits only 32-50% of items, so the learned stage is necessary, and about 66 labels per category suffice. A Monte-Carlo study of the labeling protocol is self-critical: the reliability-weighted vote barely beats plain majority while Dawid-Skene recovers labels markedly better. No proprietary or production data are used; all code and synthetic data are released at https://doi.org/10.5281/zenodo.20909563

Machine learning has accelerated quantum chemistry but is hindered by the prohibitive cost of generating high fidelity training data. Multifidelity machine learning (MFML) mitigates this overhead by systematically combining abundant low fidelity data with sparse high fidelity data. In spite of its success, standard MFML schemes rely on pre-defined scaling factors to determine sparse data ratio across fidelities, often generating redundant multifidelity data resulting in a loss of efficiency. Here, we introduce an adaptive on-the-fly multifidelity framework for machine learning that autonomously determines training dataset composition. By dynamically querying training samples at each fidelity, the algorithm saturates model accuracy at lower fidelities before moving up to more expensive reference calculations. We benchmark the novel adaptive-MFML across diverse chemical properties including the computational chemistry gold standard coupled cluster energies, and the more chemically challenging excitation energies. In our numerical experiments we show that our adaptive algorithm reduces data generation costs by up to a factor of 30 compared to single fidelity methods and improves upon standard MFML by up to a factor of 5. The mitigation of data redundancy establishes a high-accuracy low-cost pathway for sustainable cost-aware machine learning in quantum chemistry.

A new class of asynchronous adaptive first-order optimization methods is introduced, comprising asynchronous variants of several popular algorithms. Versions of these methods using momentum and/or inexact normalization are also considered. The convergence of methods in the class on non-convex functions is analyzed in a fully stochastic setting, and is shown to be (up to logarithmic factors) of order O(1/sqrt{t}) under reasonable assumptions. Numerical experiments suggest that such asynchronous adaptive algorithms are very relevant in heterogeneous large-scale machine learning systems.

Small-to-medium scientific datasets place machine learning pipelines under two compounding pressures. Single-run feature selection produces feature sets that change substantially under small perturbations of the training data, and any procedure that uses the same data for selection, tuning, and evaluation produces optimistically biased performance estimates. The two failure modes are routinely treated as separable, but in the regimes where scientific data live, they interact: an unstable selection inflates the variance of an already-optimistic score, and standard remedies for one rarely address the other. RobustModelMaker is a Python framework that couples bootstrap stability selection with strict nested cross-validation, performs all preprocessing and selection inside each fold, and produces a stability-tested feature subset together with a leakage-safe performance estimate. The framework supports nine algorithms across binary classification, multiclass classification, and regression. Behaviour is verified by a deterministic test suite spanning unit, performance, and reproducibility checks on three real scientific datasets comparing to three alternative selectors (ANOVA F-test, recursive feature elimination with cross-validation, and Boruta) on both predictive score and a Jaccard measure of selection stability. RobustModelMaker is competitive in score with the best alternative selector on each dataset, and occupies a position on the joint score-stability frontier that none of the alternatives match across all three task types. Two example applications, ovarian cancer biomarker discovery from the PLCO Trial and critical-temperature regression on the UCI Superconductivity Data, illustrate how the framework is used in practice and what trade-offs become visible when stability is treated as a first-class deliverable rather than an emergent property.

The GDP of a country is modelled as the relative interaction between two agents - working hours, reflecting the social choice of a population, and Total Factor Productivity, reflecting the collective investment in productivity enhancers. It is shown that a Random Forest model can accu- rately predict the GDP from these two factors. The differences in the choices made by Germany and USA are analysed though Gini importance, SHAP plots and partial dependency. It is shown that the differences in the social structure of the countries are reflected in the relative contribution of working hours and productivity to the GDP.

Imbalanced learning is a critical challenge in machine learning, where underrepresented target values can bias models and degrade prediction performance on rare but important cases. Although extensively studied in classification, imbalanced regression remains relatively underexplored. Existing methods mainly focus on either data-level balancing, which may introduce noise and overfitting, or algorithm-level balancing, which often struggles with highly complex target distributions. To address these limitations, we propose a unified hybrid framework that integrates both data- and algorithm-level balancing strategies into a regressor-agnostic pipeline. The proposed framework consists of five stages: (1) adaptive bin partitioning to dynamically segment the target space based on local linear coherence; (2) target-conditioned representation learning using a Conditional Variational Autoencoder; (3) multistage data-level balancing through feature-space clustering and oversampling of minority clusters; (4) algorithm-level balancing using a novel Latent-Density Weighted Loss (LDWL) to emphasize rare samples in latent and target spaces; and (5) attention-based gated fusion for final regression. Experimental results on benchmark datasets demonstrate that the proposed framework consistently improves predictive performance compared to standalone regressors and existing imbalanced regression approaches.

Proper accounting of the energy requirements and environmental impact of artificial intelligence (AI) systems is necessary for researchers, developers, policy makers, and users to assess the barriers to building systems at scale. With the growing complexity of pipelines and underlying infrastructure needed to develop and deploy AI systems, previous approaches for evaluating AI efficiency which focus on the costs of a single training run or an individual inference prediction are no longer sufficient. In this position paper, we enunciate the need for applying life cycle assessment to evaluate the costs of the machine learning model development and deployment pipeline to properly account for the required resources and downstream impact. Life cycle assessments enable the incorporation of costs across the full life cycle of an AI system and its underlying infrastructure, from the embodied costs associated with the physical computing hardware through the operational costs in training and inference.

The treatment of ischemic stroke using mechanical thrombectomy involves difficult decisions under intense time constraints. Numerical physics simulations can in theory inform operators to make better decisions regarding treatment approaches and device selection, but are too slow to do so in practice. In this thesis, we investigate if current machine learning based surrogates can accurately emulate these simulations in a step-by-step manner while making them significantly faster. To do this we train three surrogate models on two simulations that involve a simplified aspiration procedure, with varying levels of geometric complexity. Our results show that two of our models accurately predict singular simulation steps and provide substantial speedups, especially when combined with specific data augmentations. However, the models showed a lack of stability when emulating simulations with complex geometries over longer time periods. Overall, this work provides a foundation for future studies to develop stable methods that scale to realistic numerical physics simulations of mechanical thrombectomy.

This study addresses the challenge of controlling a complex, multi-parameter technological process -- pectin hydrolysis--extraction -- using machine learning methods. The experimental foundation is a unique database comprising 1,000 laboratory experiments conducted under controlled conditions on seven types of plant raw material with four variable process factors (temperature 85--130 C, pressure 0.9--2.2 atm, holding time 3--10 min, pH 1.5--2.0). Four output characteristics were recorded: pectin yield, galacturonic acid content, molecular weight, and degree of esterification. To solve the multi-task regression problem, 11 algorithms were trained and compared: regularised linear models, ensemble methods (Random Forest, Gradient Boosting, XGBoost, CatBoost, Extra Trees), k-nearest neighbours, support vector regression, and a multilayer perceptron. The best results were demonstrated by CatBoost (average R-squared approximately 0.946 after hyperparameter optimisation). Feature importance analysis revealed the dominant role of the raw material type (63.6% of total importance), followed by temperature and holding time. The developed pipeline was exported in a production-ready format and deployed as an interactive web interface. The findings demonstrate that ensemble methods combined with rigorous statistical analysis and interpretable AI significantly reduce the need for physical experiments and form the basis for intelligent pectin production control.

Transistor scaling is approaching a quantum-mechanical limit, as thin gate oxides induce electron leakage through quantum tunneling. Unlike conventional digital systems, AI inference can tolerate such errors provided their structure is modeled correctly. In this paper, we introduce quantum tunneling-aware machine learning (QTAML). We derive the deployment-time weight-error distribution from first principles using the Wentzel-Kramers-Brillouin (WKB) approximation and show that it has structure that generic Gaussian noise models miss: an exact affine mean drift, a per-bit variance hierarchy dominated by the most-significant bit, and a per-layer dependence on $\|W_\ell\|_\infty$ and the trained-network Jacobian. We package these three structural properties into a single deployment-time algorithm, Tunneling-Aware Compensation (TAC), that combines closed-form mean correction with an optimal layer-adaptive bit-budget allocation derived from the WKB variance decomposition. Across four convolutional architectures at $p_\mathrm{flip}$=0.10 and a transformer encoder at $p_\mathrm{flip}$=0.05, TAC reaches $95\%$ of clean accuracy with 3.4$\times$ to 33.6$\times$ less ECC overhead than Uniform-MSP, the natural baseline derived from the same physics. The closed-form saturation ratio $ρ^*$ predicts these gains in advance, and on heterogeneous architectures WKB-derived scoring outperforms magnitude-based allocation by up to 24 percentage points at small budgets. The algorithm requires no retraining, no labels, and no inference-time overhead. We also verify the WKB-derived distributional theorems to Monte Carlo precision. These results connect WKB tunneling physics with noise-aware deep learning and suggest a principled path toward hardware--software co-design beyond conventional scaling limits.

Automated data science is a structured model-selection problem. A solution must choose data transformations, feature representations, architecture, training procedure, evaluation protocol, and refinement strategy for a task. AutoML systems automate parts of this process, but typically search within predefined pipeline, model, and hyperparameter spaces. LLM-based agents offer greater flexibility through retrieval, code generation, and execution feedback, yet their modelling decisions are often unstructured, difficult to verify, and hard to reuse. We introduce \textsc{MOSAIC} (Modular Orchestration for Structured Agentic Intelligence and Composition), a structured agentic framework for memory-grounded model selection and workflow construction. Given a task and dataset, \textsc{MOSAIC} builds a semantic task profile, retrieves prior cases and source-code modules, and constructs a blueprint: an intermediate representation specifying selected modelling components, composition, interface constraints, and execution requirements. This blueprint turns model selection into a staged, context-grounded search and grounds LLM-based code generation in retrieved evidence rather than unconstrained synthesis. Candidate models are validated by execution and refined using diagnostic feedback, training traces, task metrics, and a failure-aware reinforcement learning policy. We instantiate \textsc{MOSAIC} on financial time-series forecasting and generation, where models must satisfy predictive accuracy, distributional fidelity, execution reliability, and downstream financial criteria such as risk and tail behaviour. Experiments against AutoML and agentic baselines show that \textsc{MOSAIC} improves task performance, execution success, and decision traceability, demonstrating the value of treating automated data science as structured, reusable, and execution-grounded model selection.