Machine Learning

Stock recommendation systems face the dual challenge of adapting to rapidly changing market conditions while maintaining low-latency predictions for end users. Traditional batch-trained models fail to capture concept drift, and monolithic architectures struggle to provide fault tolerance under load. This paper presents a scalable online deep learning-based stock recommendation system built on a distributed microservices architecture using Kubernetes, Docker, and RabbitMQ. The system employs a hybrid leader-follower architecture where a primary model continuously trains on streaming financial data, including EPS, MACD, and price, from the Alpha Vantage API while multiple replica models serve user-facing recommendations in parallel. A multilayer perceptron implemented with TensorFlow Recommenders generates content-based recommendations using explicit user ratings (1-5) and transfer learning. The architecture ensures high availability. The leader persists model weights to Google Cloud Object Storage, allowing replicas to recover seamlessly upon failure, while RabbitMQ provides message durability and replay. Results demonstrate that the system serves stock recommendations in 23 seconds per request and processes up to 500 portfolio addition requests per second per follower. Key limitations include data staleness (up to 150 minutes due to API rate limits) and the absence of a service mesh for inter-cluster security. This work contributes a production-ready reference architecture for online recommender systems that balances consistency, availability, and scalability in a financial domain context

Verbalized Machine Learning (VML) parameterizes a model as a natural-language prompt that an LLM evaluates as f(x; theta). The framework is interpretable, but it commits to a single hypothesis with no measure of uncertainty, and that hypothesis varies substantially across optimization runs on the same data. We propose the Verbalized Particle Posterior (VPP), which treats verbalized learning as a Bayesian inference problem: maintain a population of natural-language hypotheses as particles, update them with Metropolis-Hastings (VPP-MH) or Sequential Monte Carlo (VPP-SMC), and predict by Bayesian model averaging. Both algorithms treat the LLM as a black box, requiring no access to logits or gradients. A distinctive consequence follows. In classical Bayesian learning, model selection sits outside the posterior; in VPP both model structure and parameters share a single language space, and the posterior ranges over both. We evaluate VPP on regression, classification, and rule-discovery benchmarks. It improves over a single VML run on every benchmark and matches or exceeds an oracle-best ensemble of independent VML runs on most, while eliminating the catastrophic single-run failures that VML occasionally produces. Because each particle is a human-readable hypothesis, the posterior is itself something a reader can inspect, seeing in plain text which explanations the data supported and which it ruled out.

Compressible multiphase flows involving shocks and material interfaces arise in applications such as bubble collapse and droplet breakup, where strong nonlinear interactions produce complex interface deformation, mixing, and multiscale dynamics. Developing reliable machine learning surrogates for these flows remains challenging due to the simultaneous presence of compressibility, sharp discontinuities, and multiphase effects. In this work, we introduce the first large-scale benchmark specifically designed for shock-driven compressible multiphase flows, comprising 2.4 TB of high-fidelity 2D and 3D datasets featuring shock-induced bubble collapse and droplet breakup. We evaluate diverse surrogate model families on our benchmarking framework: Neptuna {https://github.com/tumaer/Neptuna}, including convolutional, spectral, transformer-based, and pre-trained PDE foundation models. Beyond standard MSE training, we investigate composite losses combining MSE with Sobolev, interface-aware, and structure-aware terms, together with adaptive loss balancing using SoftAdapt and GradNorm. Evaluation includes pointwise, spectral, feature-focused, structural, and physics-informed metrics. Results show that no single model performs best across all datasets and metrics, while composite losses significantly improve interface preservation and spectral fidelity. Among adaptive weighting strategies, SoftAdapt provides the most consistent improvements with almost no overhead compared to MSE-only training.

Prior classical-ML learning-curve work fits power laws to tree, linear, and kernel models on tabular data, but at small scale: typically one curve, one team, a handful of cells. We present a distributed classroom-scale replication: 127 graduate students each ran a fixed protocol on 3 assigned datasets, drawn from 18 tabular classification and regression datasets and 6 model families (Boosting, Random Forest, SVM, Linear/Logistic, Ridge, Lasso), yielding 11,536 training runs and 1,648 fitted power-law curves of the form error(N) = a N^(-b) + c. Three findings. (1) Power laws fit: R^2 > 0.8 on 77.7% of cells, with tree ensembles dominating at full data (Boosting 50% of datasets, RandomForest 33%; linear models underperform on classification). (2) Approximate shared exponents within a model family: for 5 of 6 families, a single family-level exponent predicts each family's cross-dataset curves nearly as well as per-dataset exponents (R^2 gap < 0.011), though AIC favors the unconstrained fit and curve collapse is partial (32-58% of points within +/-0.5 dex). We frame this as approximate predictive compressibility, not dataset-independent universality; Lasso fails outright (negative control) and Ridge is fragile under leave-one-dataset-out. (3) Replicator-implementation variance: with random_state=42 fixed, independent re-implementations of the same protocol still differ by mean CV(b) = 0.144 on the fitted exponent -- not seed variance, but the spread induced by unconstrained parts of the protocol (preprocessing, encoding, missing-value handling). We release the aggregated curves, per-cell fits, and a practical data-requirement table for N* to reach target error 0.15.

Previous work has shown that the simple dataflow primitives of the Lustre language allow the natural, semantically unambiguous, and compact representation of machine learning (ML) applications, including models featuring complex conditional execution and recurrent state. The Lustre clock calculus is responsible for the static determination of important properties such as liveness (absence of deadlocks) and static memory bounds. Yet existing clock calculi are tailored for embedded control applications. We show they do not cater for the representation of control patterns commonly found in training algorithms, resulting in cumbersome expressions and inefficient compilation. We propose a conservative extension of Lustre's clock calculus addressing this limitation, thereby facilitating the embedding of ML models in reactive applications.

Simulation-based inference (SBI) with machine learning is an increasingly important tool for solving inverse problems in science and engineering, including parameter inference and the inversion of detector effects. We provide an overview of the Bayesian and frequentist statistical frameworks, describe how machine-learning-based SBI methods, such as neural posterior estimation and neural likelihood estimation, can be used for parameter estimation within these frameworks, and show that the same methods can also be applied to Empirical Bayes or unfolding tasks. We also discuss how to validate inference results and the limitations of SBI with machine learning.

Iris recognition is a reliable biometric approach that identifies individuals using the distinctive and stable texture of the iris. However, recognition performance can degrade when discriminative iris texture is partially occluded by eyelids, eyelashes, specular reflections, or other acquisition artifacts. Existing approaches often perform recognition directly on degraded samples or rely only on the remaining visible iris region, which may be inadequate when substantial texture is corrupted. To address this limitation, we propose an occlusion-aware iris recognition framework with three sequential modules: occlusion-type identification, diffusion-based reconstruction, and deep-learning-based recognition. First, a residual 2D CNN-based network determines whether an iris image is non-occluded or belongs to one of the controlled occlusion categories. Second, the occluded image, binary mask, and predicted occlusion type condition a denoising diffusion probabilistic model to reconstruct the corrupted region. Finally, VGG19-HPMNet, a modified VGG19 model with horizontal pyramid mapping, extracts discriminative global and part-wise local iris features for recognition. Experiments on the CASIA-Iris-Thousand dataset under a controlled synthetic-occlusion protocol show that the proposed framework improves iris recognition performance by identifying the occlusion type, reconstructing masked regions, and re-evaluating the restored iris samples.

Machine-learning surrogates of physical systems face a paradox: explainable models facing the challenge of expressivity to capture complex nonlinear flows, whereas expressive deep surrogates match high-fidelity simulations only through massive parameterisations that turn the learned dynamics into a black box. Here, we introduce quantum-compressed machine learning (QCML), which resolves this tension by compressing the latent propagator of a flow surrogate from $524{,}288$ trainable parameters to no more than $8$. This parameter reduction brings the learned dynamical law to the parameter scale of a physical constitutive relation rather than a black-box neural network, making the surrogate directly interpretable and controllable without sacrificing expressivity. The compression is realised by a structured quantum circuit whose unitary propagator constrains the latent spectrum to the unit circle exactly and by construction, replacing exponential error growth with linear accumulation over autoregressive rollouts. Classical regularisation only approximates this constraint: even a quantum-inspired classical baseline penalised towards unitarity collapses within one Lyapunov time on turbulent channel flow, whereas QCML remains stable over the full rollout. Shared phase and coupling angles parameterising the circuit correspond directly to modal frequencies and inter-mode interactions, giving the learned dynamics a physical interpretation in spectral space. On two patient-specific cardiovascular benchmarks, the structured QCML propagator matches the predictive accuracy of its classical counterpart on surface pressure spectra, pressure drop, and wall shear stress. These results establish QCML as a working component of scientific machine learning and a concrete contribution towards practical quantum advantage in real-world prediction.

The Single Constant Multiplication problem is a fundamental NP-hard optimization task in hardware design, which seeks to decompose a fixed constant using only additions, subtractions, and bit-shifts. Although dynamic programming methods can produce near-optimal SAT encodings for SCM, their encoding cost remains high for large constants. We propose a neuro-symbolic framework that accelerates SCM SAT encoding by identifying good rules for guiding operator selection during decomposition. Our approach employs a graph neural network model to predict promising operator types from constant decompositions, and exploits the resulting confidence scores to prune no-good choices in the symbolic search. Experimental results on unseen 17-32 bit constants demonstrate one to two orders of magnitude reductions in encoding time, over 97% reduction in memory usage, and an order-of-magnitude decrease in branching, while preserving near-optimal encoding quality in terms of additions. These results show that learning-guided symbolic strategies can significantly improve the scalability and efficiency of SCM encoding. Our code and data are publicly available at: https://github.com/Chufeng-Jiang/SCM_MLDP

Scaling semiconductor quantum dot arrays toward fault-tolerant quantum computing requires efficient tuneup of spin qubits, a process that depends on the analysis of charge stability maps (CSMs) and remains largely manual. While machine learning has been widely applied to CSM analysis in reservoir-coupled devices, automated tuning in the increasingly important isolated-mode regime has received limited attention. In isolated-mode CSMs, charge transitions appear as near-vertical lines, making them well suited to compact, task-specific models. We present two convolutional neural networks with fewer than one million parameters, trained on CSMs collected from 32 silicon metal-oxide-semiconductor (SiMOS) double-quantum-dot devices measured at approximately 1 K using an automated cryogenic probing system. Sixteen devices were used for training and sixteen were held out to evaluate cross-device generalization against hand-labeled ground truth. CSMClassifier identifies charge instability and sensor artifacts, achieving 94% macro-averaged accuracy across three quality classes on 2,407 held-out images. ChargeLineNet localizes charge-transition lines and determines electron occupancy, achieving 95.3% exact line-count accuracy on 1,131 held-out images. Combined into a single pipeline, the models correctly determine electron occupancy for 93.8% of clean held-out images. Pre-training on synthetic images substantially improves label efficiency. Fine-tuning the pre-trained model on limited experimental data maintains over 90% accuracy, whereas training from scratch degrades significantly under the same conditions. Together, the two models occupy only 6.5 MB and process images in less than 60 ms on standard laboratory hardware, demonstrating a practical path toward scalable, automated characterization and tuneup of quantum-dot devices.

In large-scale machine learning, distributed training commonly involves multiple workers evaluating the gradients of the model on different dataset partitions. A common challenge is the presence of straggling workers, which may significantly slow down training. Traditional gradient coding (GC) addresses this by duplicating dataset partitions across workers, allowing for the replacement of missing gradients from stragglers. However, GC requires workers to evaluate gradients on multiple dataset partitions in each step, potentially increasing overall training time. In this paper, we propose to pipeline GC, such that gradient evaluation is segmented across multiple steps and each worker evaluates gradients on just a single dataset partition per step. We develop the pipelined version for fractional repetition (FR) and cyclic repetition (CR), two representative dataset placement schemes in GC, and prove convergence guarantees for both. Through extensive simulations and experiments on cloud infrastructure, our schemes not only significantly reduce training time but also accelerate convergence compared to GC and other baselines.

Machine learning (ML) models are increasingly integrated into optical network automation frameworks to support tasks such as failure management, performance monitoring and resource allocation. In these environments, ML-driven predictions may be directly coupled with control-plane actions where incorrect decisions can immediately impact service quality, resource efficiency, and network stability. As automation levels increase, ensuring the reliability of individual decisions at deployment time becomes a critical requirement. Explainable artificial intelligence (XAI) techniques have emerged to improve transparency by highlighting the factors influencing ML predictions. In addition to identifying influential features, they provide insights into the underlying reasoning process of the model, revealing how different input variables contribute to the final outcome and how feature interactions shape the decision boundary. In this work, we introduce explanation-based runtime verification, an approach that exploits model explanations to assess the soundness of individual ML decisions before they are executed in the network control loop. The proposed approach evaluates explanation coherence and physics grounding consistency at runtime, enabling the system to defer or reject decisions flagged as uncertain. We demonstrate the effectiveness of our approach on a representative use case of lightpath quality of transmission classification. Experimental results show that explanation-based verification can intercept a significant fraction of erroneous decisions while preserving high automation rate.

Unique and rapid classification of knots and links is an open mathematical problem that is relevant to a range of (bio)physical systems, including polymer melts, DNA, and proteins. In this paper, we explore a data-driven approach to the classification problem of link topology. Extending the framework introduced in Ref. 1 (Sleiman et al, 2024 Soft Matter, 20(1), pp.71-78), we show that a feedforward neural network trained on the writhe density matrix classifies thermally equilibrated configurations of the first six prime links with 97% accuracy. We demonstrate that this accuracy remains high across a range of temperatures and lengths of link components, while rapidly deteriorating with the addition of topology-altering Gaussian noise; a result consistent with the writhe density matrix containing features sensitive to topology. Our results show that neural networks based on the writhe density matrix efficiently classify two-component links, establishing machine learning as a promising tool for rapid classification of more complex link topologies, e.g. Borromean rings and multi-component links, as the computational cost of exact numerical calculation of topological invariants becomes prohibitive.

This Good Practice Guide presents work done in the QUMPHY project (Uncertainty quantification for machine learning models applied to photoplethysmography signals) that considered both machine learning and uncertainty quantification for problems which used photoplethysmography (PPG) signals from wearable devices as input. It provides high-level guidance on what types of machine learning model might be used and how different models compare when applied to both regression and classification tasks. It provides guidance on the implementation of different methods for uncertainty quantification, covering both model-dependent and model-independent techniques, and on the validation of the results provided by those methods. It also describes six benchmark problems together with pointers to different benchmark datasets for each problem. Software is described that can assist practitioners in implementing the methods described herein and there is a brief consideration of ethical issues. It concludes with a summary and recommendations.

The rapid proliferation of data-intensive applications, cloud infrastructure, and IoT ecosystems has made proactive resource provisioning critical for maintaining optimal network performance. However, network administrators face a constant battle against capacity constraints, where traditional reactive approaches fail to accurately anticipate traffic fluctuations. This inability to foresee demand leads to costly over-provisioning, unexpected downtime, and degraded quality of service directly impacting operational budgets and business continuity. To achieve efficient capacity planning, accurate forecasting of bandwidth utilization is essential. This study addresses the challenge by evaluating a diverse spectrum of models including seasonal decomposition, Prophet, Random Forest, XGBoost, Support Vector Regression, and advanced deep learning architectures like bidirectional and Convolutional LSTMs - using a common interface dataset benchmarked across MAPE, NRMSE, and R-square metrics. Ultimately, this research delivers actionable insights into the trade-offs between model accuracy and computational efficiency, empowering engineers, operators, and business owners to select the optimal forecasting model for their specific infrastructure needs.

Large metal-organic framework (MOF) databases support simulation, screening, and machine learning through crystallographic information files (CIFs). Subtle chemical and structural errors in these inputs can compromise downstream results and hinder manual inspection. LLM advances in computational chemistry offer paths beyond predictive screening toward fine-grained diagnosis with evidence-grounded explanations. However, two challenges remain: (i) limited fine-grained attribution: MOF-specific validators and machine-learning models scale detection but provide fixed checks, readiness scores, or coarse labels rather than evidence-grounded explanations; and (ii) unreliable CIF reasoning: direct LLM auditing is costly and unreliable because chemical evidence is implicit across atom-site records and requires geometric, connectivity, occupancy, and charge calculations. Both stem from weak coupling between chemical evidence and language-model explanation. We introduce MOF-Sleuth, a reinforcement-guided CIF auditing agent with two modules: a deterministic Forensic Lab and a Sleuth reasoning engine. The Lab derives composition, geometry, connectivity, occupancy, coordination, and charge evidence, and Sleuth uses this evidence to produce an evidence-grounded explanation, error types, and a binary decision. Reward-guided reinforcement learning (RL) turns tool measurements into chemical explanation-level supervision, rewarding not only the final answer but also cited chemical evidence and evidence-supported diagnoses. We introduce Chemically Grounded Diagnosis (Chem-GD), a metric that assesses whether a correct diagnosis is explained by factual, relevant CIF-derived evidence. Across four benchmarks, MOF-Sleuth establishes state-of-the-art performance among LLM-based approaches and MOF-specific machine-learning methods, demonstrating gains in detection, attribution, and grounded explanation quality.

In this paper, we present SCPP (Soft Clustering Python Package), an open-source Python framework for soft clustering. SCPP establishes a canonical, scikit-learn-compatible estimator interface that standardizes model training, prediction, membership representation, evaluation, and benchmarking across heterogeneous soft clustering methods, including fuzzy, probabilistic, graph-based, matrix factorization, and deep learning methods. The framework currently integrates 40 representative algorithms together with a comprehensive benchmarking comprising datasets, clustering quality metrics, and standardized runtime, memory, and scalability evaluation. SCPP further provides extensive documentation, practical examples, automated testing, and seamless integration with the scientific Python ecosystem, enabling reproducible experimentation and straightforward extension with new algorithms. The source code is publicly available at https://github.com/soft-clustering/soft-clustering.

Differentially private machine learning enables model training on sensitive data while ensuring that individual data is unlikely to be recoverable from the parameters of the resulting model. However, existing work often privatizes both training inputs and their labels, and these protections may be conservative when labels are public or can be safely made public. Therefore, in this work we propose a novel private training framework that instead privatizes training inputs while keeping labels public. We consider neural networks with softmax output layers, and thus the mapping from training inputs to the output of the softmax layer is a mapping onto the unit simplex. We randomize softmax outputs during training by applying the Dirichlet mechanism to enforce differential privacy for the training inputs, hence the ``end-to-end'' label. Because training data is reused across multiple training epochs, we use the notion of \Renyi differential privacy to formulate tight bounds on the strength of privacy provided by the Dirichlet mechanism across repeated uses. We show empirically that we attain new state-of-the-art accuracy when training from scratch on CIFAR10, MNIST, MedMNIST, FashionMNIST, and SVHN across all privacy budgets evaluated. Notably, when implementing $(ε, δ)$-differential privacy with $δ=10^{-5}$, we improve the prior state-of-the-art accuracy from $78.37\%$ to $88.17\%$ at $ε=4$ on CIFAR10, and our approach has $82.96\%$ accuracy even for $ε=1$, which significantly outperforms prior work.

We audit whether candle-based machine-learning models can turn predictions of cryptocurrency extrema or short-horizon outcomes into positive Binance Spot paper policies after assumed costs. Numerical results come from scripted fixed-seed model runs and deterministic simulators; human-supervised AI agents supported the July 20 evidence-integrity revision through literature retrieval, separately tasked critique, artifact reconciliation, documentation, and source packaging, not trading decisions. The strongest later-period evidence, conditional on extensive predecessor search, is negative: an unchanged ten-pair mandatory-daily selector lost 6.72% over 19 July cycles at an assumed 31-bps completed-cycle cost, with 3 wins and 16 losses. In short model-specific July evaluations, the validation-selected local-minimum policy returned -1.79%, while the local-maximum sell-to-cash/re-entry policy underperformed continuous holding by 2.80%; their gross mean advantages of 11.11 and 12.21 bps were below even the 21-bps stress. A Gurgul-inspired, OHLCV-only daily adaptation attained minimum/maximum ROC AUC of 0.874/0.896 but average precision of only 0.134/0.116 and lost 44.30% over seven cycles, versus -41.20% for buy-and-hold. A forensic audit also downgraded an earlier One4All "30-day holdout": its dates had influenced prior architecture work, its four-hour outcome horizon was not purged at split boundaries, it used same-close entry, and its raw result directories were absent. Across the tested, mostly exploratory protocols, event-ranking performance did not establish positive executable policy value. Every operational decision remains NO_TRADE.

Activities in aqueous electrolyte solutions, usually described by ionic activity and osmotic coefficients, are important properties for modeling many processes in industry and nature. Established activity models, such as those of Pitzer or Bromley, require fitting to experimental data for each electrolyte of interest and thus cannot predict properties for unstudied systems. While some predictive approaches exist, they are typically limited in scope and rely on additional ion-specific descriptors. In this work, we introduce a new hybrid model that combines the physics-based Bromley model with a matrix completion method (MCM) from machine learning. The MCM is employed to predict the electrolyte-specific parameters of the Bromley model, exploiting the fact that these parameters can be arranged in a matrix with cations and anions as rows and columns, respectively. Due to the lack of experimental data for many electrolytes, the initial parameter matrix is sparsely populated, making the prediction of the Bromley parameters for unstudied electrolytes a matrix completion problem. The hybrid model, Bromley-MCM, was trained end-to-end on experimental data for mean ionic activity coefficients and osmotic coefficients of aqueous solutions of 478 electrolytes at 298 K from the Dortmund Data Bank. As output, we obtain a completed matrix of Bromley parameters for 83 cations and 112 anions, enabling consistent prediction of concentration-dependent activities in aqueous solutions of 9,296 electrolytes at 298~K. This substantially extends the applicability of the Bromley model while maintaining high predictive accuracy, as demonstrated through evaluations on electrolytes excluded from model training.

In this work, we incorporate first principle physics into the construction of data-driven methods by considering a model that accounts for the different sources of energy losses during vehicle operations. Our results show that Bayesian linear regression based on this physics-aware model can improve the reliability of the expected energy consumption, as compared with standard linear regression. Further, it is shown that more complex machine learning models such as neural networks and gradient boosted regression trees, based on the same physical model, can further improve the accuracy in energy forecasting and significantly outperform standard versions of the same machine learning models. In addition to point predictions of the energy consumption, we develop a framework for estimating the corresponding uncertainty in the form of predicted standard deviation. Our results show that all of the models learn to estimate the uncertainty reasonably well.

This paper presents an Optuna-based formulation-level auto-tuning framework for support vector machines (SVMs) implemented on multiple quantum-inspired annealers. In an annealing-based SVM, continuous dual variables are discretized and converted into a quadratic unconstrained binary optimization (QUBO) model. This transformation introduces three coupled classes of parameters: representation parameters-the encoding base B and bit depth K-which determine numerical range, resolution, and QUBO size; the RBF kernel parameter γ, which determines classifier geometry; and the equality-constraint penalty ξ, which controls feasibility and coefficient balance. We formulate their joint selection as a mixed discrete-continuous black-box optimization problem. The framework has two optimization levels: an inner annealer minimizes the generated QUBO, while an outer Optuna loop reconstructs the formulation in every trial and maximizes validation accuracy. The same solver-agnostic procedure is applied to Fixstars Amplify Annealing Engine, Toshiba SQBM+, and Fujitsu Digital Annealer using TPE and Gaussian-process samplers and is compared with conventional grid search. Experiments on linear and nonlinear classification tasks with 0-20% label noise show mean gains over grid search of approximately 0.8 and 2.1 percentage points, respectively. The results demonstrate that formulation quality and backend capability must be evaluated jointly and that task-level feedback can compensate for discretization, penalty imbalance, and backend-dependent approximate optimization.

Delay-risk models are usually judged by predictive accuracy. What matters in practice is narrower: with capacity to review only a few shipments, which ones should a manager check first? We evaluate whether machine learning clears a demanding no-model baseline: inspect the highest-value shipments first. Across three real supply-chain contexts: SCMS procurement, DataCo logistics, and Olist e-commerce, we use leakage-controlled rolling-origin evaluation and 1000-sample paired bootstrap confidence intervals. Ranking by predicted delay severity times known value (M1) beats severity-only ranking in all three datasets, yet it does not generally beat value sorting. At a 10% review budget, M1 minus VALUE_ONLY is -5.5 percentage points (pp) for SCMS, +10.1 pp for DataCo, and -4.9 pp for Olist. The divide is consistent with severity learnability: DataCo has R^2 = 0.27 and calibration bias of +0.01 days, whereas SCMS and Olist have R^2 of approximately -0.02 and negative calibration bias. Nested-CV cost-sensitive retraining does not deliver a stable improvement over M1. Rather than proposing a new learning algorithm, this paper presents a deployment diagnostic and evaluation protocol. Value sorting should remain a permanent benchmark, and ML should be deployed only after severity learnability and calibration have been audited and the model clears that gate under leakage-controlled rolling-origin evaluation.

This study contributes toward development of an Automated Data Processing (ADP) framework designed to evaluate and reinforce optimal machine learning model-feature combinations for predictive tasks in fused deposition modeling (FDM) process datasets. The methodology is centered around a reinforcement learning-inspired policy updating mechanism, where multiple machine learning models are trained on both full feature sets and feature subsets selected through Shapley-based Explainable AI (SHAP XAI) across 217 datasets. At each episode, the framework assesses the predictive accuracy and F1-scores of each model-feature pair, computes a scalar reward, and updates $Q$ values to guide future model selection. SHAP XAI feature importance was employed to generate reduced yet informative feature subsets to enable the framework to explore performance with dimensionality. The policy was shown to evolve over multiple episodes, with reward distributions used to visualize performance stability. Overall, results indicate that leveraging the ADP framework through XAI algorithms successfully converges toward optimal model-feature configurations with improved accuracy and stability. Specifically, the proposed framework improves the test-set AUC from 0.9248 to 0.9731 and increases the mean reward value by more than fifty percent compared with the baseline full-feature configuration.

Physics-Informed Neural Networks (PINNs) solve PDEs by incorporating physical constraints into neural-network training, but large-scale problems are limited by automatic-differentiation memory overhead and inefficient execution of grid-based PDE operators. We present FlashPDE, a drop-in fused operator library for grid-based scientific machine learning. FlashPDE replaces fragmented PyTorch finite-difference execution with differentiable Triton kernels. Each operator integrates fused stencil evaluation, an analytic discrete-adjoint backward pass, and boundary-gradient correction within a unified PyTorch autograd Function interface. The library provides 14 differentiable PDE operators covering 17 configurations across 1D--3D elliptic, parabolic, and Navier--Stokes systems, while remaining independent of neural architectures and training strategies. Experiments on an NVIDIA A100 GPU show that FlashPDE reduces peak memory usage by up to 37.0x compared with coordinate-based automatic differentiation and reduces CUDA kernel launches by up to 3.5x compared with eager PyTorch finite-difference implementations. Across six representative PDE benchmarks, FlashPDE achieves up to 2.30x end-to-end time-to-solution speedup and up to 19.2x kernel-level acceleration while maintaining numerical agreement with PyTorch finite-difference references. FlashPDE provides a hardware-efficient execution layer that bridges differentiable PDE solvers and GPU-optimized numerical computation within the PyTorch ecosystem.

Representation is a central concept in modern machine learning, where it usually refers to internal encodings that support learning and generalization. As models scale and their capabilities become increasingly human-level, this representational language sometimes shifts from an engineering context into the more philosophically loaded domain of mental representation. We argue that this is the case for recent claims about the convergence of representational properties across different AI models. In particular, we assess the arguments developed in The Platonic Representation Hypothesis, according to which this convergence is driven by a unified structure of reality. We examine this claim by introducing arguments and ideas from debates about mental representation in the philosophy of mind. We argue that these philosophical resources can clarify what is at stake in such claims, explain why alignment evidence alone is insufficient for strong metaphysical conclusions, and suggest directions for future research.

Drift detection is a core component of production machine learning monitoring systems, where detectors are used to compare incoming data with a reference distribution and trigger alerts when changes occur. However, these detectors are often evaluated in research settings that emphasize detection accuracy under synthetic shifts, while overlooking false alarms under continuous monitoring. In production environments, models are monitored repeatedly over time and across many features, and even small false positive rates can accumulate into frequent alerts, leading to alarm fatigue. We empirically analyze false positive behavior across five commonly used drift detectors: PSI, KS, MMD, LSDD, and adversarial validation. Consistent with existing literature, PSI exhibits strong sensitivity to batch size, producing frequent false alarms at small sample sizes; however, we further observe that its behavior stabilizes and improves substantially once batch sizes exceed approximately 200 samples. In contrast, KS, MMD, and LSDD display persistent fluctuations across batch sizes, while remaining comparatively more reliable than PSI in low-data regimes. Applying a Bonferroni correction reduces false positive rates, but often at the cost of reduced true positive sensitivity, reinforcing the well-known stability - sensitivity trade-off in drift detection. This work provides a systematic comparison of false positive behavior across multiple drift detectors under continuous monitoring conditions. We identify tradeoffs across detector families and provide practical guidelines for selecting and calibrating drift detectors in production ML systems.

Auto Research uses language-model agents to propose, implement, and evaluate machine-learning changes in a closed loop, but is usually judged by its terminal pipeline. A terminal score cannot reveal which technical decision produced a gain or distinguish a reusable discovery from a change adapted to development feedback. We introduce intervention-centered Auto Research, which validates research decisions rather than only final artifacts and makes their reliability measurable. Feature, Model, Representation, and Data axes are searched independently with inner five-fold feedback. Each axis winner is frozen before an outer-holdout matrix compares all alternatives on evidence the loop never sees. Across 701 agent-executed attempts spanning ten Matbench endpoints, outer evidence confirms the selected intervention on nine of ten endpoints and preserves 89.3% of non-tied intervention orderings. It also rejects an aggregate Representation gain that inner feedback endorsed. The resulting matrix reveals an information-dependent hierarchy. Composition-only tasks support several routes to improvement, whereas structure-informed tasks favor local geometry features and complementary tree ensembles. A subsequent compatibility test combines already frozen Feature and Model code without further search or tuning and raises mean outer-holdout improvement from 19.0% to 26.3%. By validating decisions rather than only artifacts, this design turns adaptive search into reusable evidence wherever agents propose executable alternatives against a fixed evaluator.

Polycystic Ovarian Syndrome (PCOS) is a widespread hormone problem for women of childbearing age. Women with PCOS may not ovulate; they might have high levels of androgens and have many small cysts on the ovaries. It can cause missed or irregular menstrual periods, excess hair growth, acne, infertility, and weight gain. Machine Learning (ML) can effectively diagnose this disease at an earlier stage as tons of medical data are available now. Traditional approaches to detect PCOS encompass a combination of clinical evaluation, medical history assessment, physical examination, and laboratory tests. These approaches aim to identify the characteristic symptoms and hormonal imbalances associated with PCOS. Physical examination requires good resources and costs time and money. In recent times, data-driven techniques have substantially advanced disease prediction within the medical field. We aim to utilize ML approaches, incorporating unique feature selection algorithms, to predict PCOS. This paper introduces a data-driven approach to PCOS diagnosis, combining Feature Engineering and ML. Several feature selection approaches have been considered to select sets of features for training the ML model, including CatBoost, Extreme Gradient Boosting (XGBoost), Light Gradient Boosting Machine (LGBM), AdaBoost, Random Forest (RF). Results demonstrate that AdaBoost, with ten features selected by RF Feature Importance and Highest Correlation (HC), provides the highest test accuracy.

Accurate articulation angle estimation of trucks with trailers is critical for autonomous driving and advanced driver assistance system (ADAS). Existing methods either require manual initialization, additional sensors, or prior knowledge and signals from trailers, or they lack real-world validation, limiting practical deployment. This paper presents multiple learning-based models to directly estimate articulation angles from visual and kinematic inputs, eliminating the need for dedicated driving maneuvers for initialization, bounding box annotations, trailer-mounted sensor signals, or prior knowledge of trailer parameters. Two learning-based models are integrated with a kinematic model within an extended Kalman filter (EKF) framework, and an adaptive weighting scheme based on uncertainty quantification is applied for measurements involving visual input. Extensive real-world experiments with different trailer types demonstrate the approaches' robustness and generalization under out-of-domain conditions, including new trailers, varying colors, and lighting conditions. Results show that the hybrid method achieves accurate and reliable articulation angle estimation while maintaining reduced implementation requirements and practical deployment advantages.

Differential privacy (DP) is increasingly deployed to limit membership inference risk in machine-learning systems. Prior work has shown that DP-SGD can widen accuracy disparities across demographic groups, but this framing treats fairness as a purely outcome-side concern. We argue that privacy cost, the information leakage borne by each group, is itself a form of harm, and adopt a compensatory-fairness framework in which a group that involuntarily bears greater privacy exposure is owed proportionally greater benefit from the system. From this principle we derive the \emph{Privacy-Cost Equity Ratio} (PCER), a group fairness metric defined as a group's positive prediction rate normalized by its per-group overfitting gap. By a standard membership inference bound, this overfitting gap upper-bounds each group's vulnerability to inference attacks, making PCER a conservative measure of benefit relative to exposure. PCER needs only per-group train and test accuracy (no shadow models), making it a practical post-hoc audit tool. We evaluate PCER alongside standard fairness metrics across six benchmark--attribute combinations spanning tabular and NLP domains, under DP-SGD at a range of privacy budgets, and validate the overfitting-gap proxy against a direct threshold membership-inference attack. The results reveal patterns that outcome-based metrics miss. On COMPAS, PCER uncovers a persistent double disadvantage: the protected group bears both greater privacy exposure and worse predictive outcomes, something demographic parity gap masks entirely. Sensitivity analysis shows very strong privacy guarantees collapse both groups' overfitting to a numerical floor, rendering exposure-based audits uninformative in that regime. Together, these findings show that fairness audits of privacy-preserving systems must account for who bears the cost of protection, not only who benefits from its outcomes.

Organic mixed ionic electronic conductors (OMIECs) are a promising class of polymer materials for applications spanning neuromorphic computation to energy efficient electronics and bioelectronics. Despite being highly tunable, the relationship between structural features and key performance properties such as charge carrier mobility is poorly understood. Scanning nanodiffraction in the transmission electron microscope (TEM) is a powerful probe for elucidating this structure-property relationship, but produces large, noisy datasets that are difficult to interpret because polymer reflections exhibit several distinct morphologies. To address the complexity, we trained a machine learning (ML) model to detect these polymer diffraction peaks and their intensities from synthetic data. Compared to correlative peak detection algorithms, the conventional method for analyzing nanobeam 4D scanning transmission electron microscopy (4DSTEM) data, we show that the ML model is significantly faster and outperforms correlative algorithms in almost all cases, opening up the possibility of near-live visualization of 4DSTEM experiments.

One of the main strengths of Constraint Programming is the ability to reduce the search space via propagation. However, propagation is a double-edged sword, with more pruning power coming at the price of larger computation time. For each problem constraint, the best propagator depends on the specific instance and may change at search time. In the literature, Machine Learning (ML) techniques and activity-based heuristics have been applied respectively for choosing (statically) the propagators for a batch of problems and to adapt (dynamically) the propagation strength. We propose to merge those efforts by using an oracle function, obtained via ML, to decide whether to run complex propagators for a target constraint. A combination of design choices makes the approach flexible and easy to embed in state-of-the-art solvers. In this paper, we focus on investigating the feasibility of building an oracle for the Energetic Reasoning propagator. Our experiments show that high prediction accuracy can be obtained, provide suggestions for classification features, and highlight important issues to address when building such an oracle.

To address the escalating energy and latency demands of machine-learning workloads, we introduce a blueprint for an energy-efficient and fast thermodynamic computing stack that leverages stochastic analog processes in physical hardware. In this work, we focus on energy-based thermodynamic computing where the stochastic process is well described by Langevin dynamics with tunable energy potentials. The implementation of such potentials in physical hardware enables us to generate and sample from basic parameterized energy-based models. We demonstrate how to construct and train popular classes of machine learning models based on these hardware-native energy-based models, using the framework of probabilistic graphical models. We analyze the runtime and energy consumption of different models in this thermodynamic paradigm based on theoretical considerations and numerical studies. As a preliminary experimental realization of such hardware, we present our stochastic analog superconducting circuits driven by thermal noise. Together, these results outline a path toward energy-efficient thermodynamic hardware for probabilistic machine learning.

Data-driven pre-fault dynamic security assessment (DSA) rapidly evaluates the dynamic risk of credible contingencies on a power system using machine learning. Existing approaches face two limitations. First, they require a large labelled database for training, with a separate model trained, tuned, and maintained for each contingency in a potentially long list of credible contingencies. Second, the trained models generalize poorly to unseen contingencies. This work addresses the limitations by using a tabular foundation model (TFM) that assesses stability through in-context learning, requiring no retraining or hyperparameter optimization. A single TFM can assess many contingencies at once, removing the need for one model per classifier. We also characterize when the use of electrical distance coordinates (EDC) as continuous features enables generalization of TFM to unseen contingencies and when they do not, demonstrating how a few labelled samples can reliably improve generalization. Through comprehensive case studies on the IEEE 68-bus system, we show that a single TFM attains an average Macro F1 score of about 90% with only 120 labelled samples per contingency, roughly two orders of magnitude fewer than conventionally assumed, without any model retraining or hyperparameter tuning. For new/unseen contingencies, we show that using just 10 labelled samples of the new contingency with EDC encoding matches the best achievable transfer learning oracle model, which requires fully labelled data and is not deployable in practice. Overall, this initial study paves the way towards developing and deploying foundation models for power system operations, with possible applications across multiple operational tasks.

Accurate hand gesture recognition using surface electromyography (sEMG) typically relies on multichannel sensor arrays and computationally intensive models. This limits practical deployment in low-power and embedded systems. This study investigates the feasibility of classifying ten hand gestures using a single sEMG channel combined with lightweight machine learning architectures. Raw sEMG signals were transformed into a comprehensive feature-based representation, including time-domain, frequency-domain, higher-order-crossing, and relative-intensity features. Feature redundancy was reduced using Pearson correlation filtering and the removal of highly correlated features, while dimensionality-reduction techniques (LDA and PCA) were applied selectively. Three classifiers, a feed-forward neural network (NN), k-nearest neighbors (KNN), and a support vector machine (SVM), were systematically evaluated across four experiments. Results demonstrate that combining time and frequency features with Pearson filtering and a compact NN can achieve up to 90 percent accuracy, even with limited temporal and spatial information. These findings highlight the potential of single-channel sEMG systems for cost-effective, low-power gesture-recognition applications.

The flourishing code hosting platforms and coding agents enable even beginners with private data to build tailored Machine Learning (ML) models using available code quickly. The training data for ML models, often regarded as private property (e.g., clinical records, transaction information), is at significant risk of information leakage. Property Inference Attacks (PIAs), as a significant type of privacy attack, aim to expose global property information of the training set. In this paper, we present Code-Poisoning Property Inference Attack (CPPIA), the first code-level PIA, which overcomes four limitations of existing works: insufficient attack performance, severe degradation of model accuracy, high computational overhead, and failure under defenses. We consider malicious code providers from code hosting platforms (GitHub) and coding agents (Codex). Upon downloading the poisoned code, data holders train models with their private data without professional auditing, subsequently releasing label-only APIs to the public. The adversary embeds the properties into secret samples during training and queries the trained model on these samples later to leak privacy. CPPIA offers 100% attack accuracy without degrading model accuracy. It is also computationally lightweight and requires no shadow models. We evaluate the attack performance across four datasets, eight model architectures, eighteen properties, and under three defense mechanisms, demonstrating the universality and effectiveness of CPPIA.

Recent FPGAs have improved deep learning (DL) inference efficiency through dedicated tensor blocks and in-BRAM computation. ReRAM-based analog in-memory computing (IMC) pushes efficiency further, offering an order-of-magnitude improvement in compute density and energy efficiency over conventional digital logic by performing vector-matrix multiplication (VMM) directly within the ReRAM crossbar; prior work has integrated such IMC blocks into FPGAs for DL inference. However, conventional IMC designs support only static-weight VMM, leaving nonlinear operations and dynamic matrix-matrix multiplication (DIMM) to the FPGA fabric. As a result, the benefits of IMC are largely confined to static-weight models, whereas Transformer-based models, which rely on frequent nonlinear and DIMM operations, gain only limited improvement. Moreover, the ADCs within each IMC block consume more than 70% of its area and power, further limiting system efficiency and scalability. To address these limitations, we propose a novel FPGA architecture that integrates an ADC-free IMC block, replacing the conventional ADC with analog content-addressable memories (ACAMs) that natively perform nonlinear operations inside the block. To fully exploit this block, we conduct an FPGA-aware design-space exploration that determines optimal crossbar dimensions while balancing FPGA area, flexibility, and DL performance, and we develop an efficient mapping that leverages ACAMs to carry out DIMM operations, extending the applicability of IMC to attention computation. On CNN and Transformer-based benchmarks, the proposed architecture achieves up to 40x and 1.9x higher energy efficiency and 4.1x and 2.5x higher area efficiency, respectively. Overall, it significantly improves FPGA DL inference efficiency and sustains robust gains on Transformer-based workloads across long input sequences, advancing domain-specialized FPGA design.

This study concentrates on predicting stock prices in the Egyptian market, focusing on the EGX30, an influential financial hub in the Middle East. While most research focuses on global stocks, there's a growing need to understand stock trends in developing countries like Egypt. The study compares different machine learning models for forecasting EGX30 trends, covering short and long-term predictions. Using historical EGX30 data, including metrics like root mean squared error, Mean Absolute Percentage Error, and coefficient of determination, models like K-Nearest Neighbours, random forest, extreme gradient boosting, long short-term memory networks, and gated recurrent unit networks were evaluated. The goal is to determine the most effective models for EGX30 prediction, considering Egypt's unique market dynamics. Insights from this study aid investors in making informed decisions. Results show that the Gated Recurrent Unit (GRU) outperformed the other models in the one-week, one-month, and two-months while the eXtreme Gradient Boosting (XGBoost) model outperformed others in the one-day predictions, highlighting their usefulness in predictive analysis for financial markets. The study also showed the importance of using the ensemble techniques, especially in the long-term predictions which proved better results reaching 5 times the GRU in the two-month predictions. Additionally, the study notes the surprisingly good performance of K-Nearest Neighbours (KNN) on long-term predictions, suggesting its enduring relevance and potential for future applications in the fintech domains.

The rapid deployment of machine learning systems across cloud, edge, and enterprise environments has brought model optimization to the forefront of systems-engineering. Despite a rich literature spanning quantization, pruning, knowledge distillation, parameter-efficient fine-tuning (PEFT), and inference-time optimization, practitioners are often left navigating these techniques through heuristics rather than principled methodology. We argue that optimization should be formulated as a constraint-driven, multi-objective engineering decision and introduce a unified framework that characterizes any production deployment along five interacting constraint dimensions: data availability, latency budget, memory budget, accuracy tolerance, and retraining budget. Building on this taxonomy, we synthesize empirical gains reported across the research literature and map them to operational constraints rather than algorithmic categories. To ensure practical relevance, we selected these techniques by reviewing recent literature for methods that report measurable improvements against critical deployment bottlenecks. We propose a prescriptive decision framework and provide optimization pipelines for four representative industrial scenarios to illustrate it in practice. To the best of our knowledge, this work provides one of the first structured attempts to formalize model optimization as a constraint-aware, multi-objective engineering process, synthesizing quantitative evidence from the research literature.

Global fits in high energy physics and cosmology often face the challenge of exploring high-dimensional parameter spaces with computationally expensive or topologically complex likelihood functions. In this work, we present a Machine Learning framework designed to emulate complex, often non-Gaussian likelihood landscapes using gradient-boosted regression trees (XGBoost). We discuss the advantages of the Machine Learning approach in terms of computational efficiency and the resolution of confidence regions, particularly in scenarios with complex correlations or "curved" degeneracies. We validate this methodology by applying it to a recent analysis on flavour anomalies in semileptonic $B$ meson decays and discussing the adaptability of this framework to other phenomenological systems, such as axion-like particles or cosmology global fits. Finally, we utilise SHAP (Shapley Additive exPlanations) values to provide a transparent analysis of feature importance, ensuring that the Machine Learning predictions remain physically interpretable and consistent with the underlying physics.

Machine learning interatomic potentials (MLPs) have revolutionized atomistic modeling, offering the potential to replace traditional methods like Density Functional Theory (DFT). However, inference time of MLPs is orders of magnitude slower than that of classical force fields, hindering real-world applications for biomolecular systems that require timescales of microseconds and beyond. Implicit solvent MLPs can address this issue, but are faced with data challenges associated with coarse-grained modeling. Consequently, previous approaches relied on empirical force field data, thereby inherently limiting the MLP's accuracy. Here, we introduce the Transferable Water Implicit Network (TWIN), an implicit water MLP parametrized entirely by an Equivariant Graph Neural Network and trained solely on ab initio and experimental labels. We demonstrate TWIN's transferability across drug-like molecules, peptides, and proteins, achieving excellent results on ab initio and experimental crystallographic and NMR benchmarks, consistently outperforming previous machine-learning-based implicit solvent or coarse-grained models. Furthermore, TWIN closely matches DFT-based explicit solvent MLPs while providing a two-order-of-magnitude faster timestep evaluation, paving the way for efficient ab initio-level modeling of biomolecular systems in aqueous environments.

The early detection of Chronic Kidney Disease using machine learning has attracted significant interest in healthcare-related computer science. Despite rapid advancements in this field, many reported studies remain inconsistent and potentially misleading. A significant drawback is the lack of organized evaluation regarding methodological concerns. Key issues include data leakage, limited access to temporal patient records and inconsistency in reported clinical indicators. This research offers a systematic literature review of existing CKD prediction studies using interpretable machine learning techniques, where nineteen relevant studies were selected via systematic searches across major academic databases. To assess methodological reliability, this study introduces a structured taxonomy of information leakage and a quantitative leakage scoring framework to systematically evaluate reliability across CKD prediction studies. The analysis reveals a strong relationship between leakage and inflated performance. Here, High leakage-studies report an average accuracy of 95.48%, compared to 80.2% for leakage-free studies, reflecting an increase of approximately 15.28%. Furthermore, a cross-study feature stability analysis shows that only a small subset of predictors is consistently reproducible, with over 80% lacking reliability. Overall, the findings suggest that many reported performance improvements stem from methodological limitations rather than true predictive capability.

Containerization has become increasingly essential in the machine learning (ML) domain, providing reproducibility, portability, and environment consistency. While prior studies have analyzed Dockerfile structures and best practices, none have examined ML projects in depth to reveal how the iterative nature of ML workflows influences container footprint, build performance, and caching behavior. We present the first large scale empirical study of 1,993 ML related Dockerfiles, combining quantitative analysis of container roles in ML projects and build dynamics with a qualitative investigation of refactoring practices. Results show that containers serve distinct roles across training, inference, and infrastructure. Containers are typically large, averaging 10.27 GB in size, and require long build times of about 8.84 minutes. We find that 44.4% of commits trigger rebuilds, primarily due to context file changes (96.4%), with experimentation being the main motive behind those commits that initiate rebuilds. Despite partial cache reuse, 71% of rebuild work is wasted on redundant computation. From stable projects, we identify 7 recurring ML-specific Dockerfile refactoring patterns that improve build efficiency and reduce container footprint.

We present a physics-constrained machine learning framework for accelerating the direct numerical simulation (DNS) of turbulent reacting flows. The model replaces the direct evaluation of detailed chemical source terms with a surrogate that predicts reaction rates from a reduced thermochemical state. To improve physical consistency, the second law of thermodynamics is incorporated as a training constraint by enforcing non-negative entropy generation, which restricts the evolution of the thermochemical state to physically admissible directions and improves stability during time integration. The approach is demonstrated on DNS of a two-dimensional planar lean premixed methane-air flame interacting with a turbulent flow field. The model reproduces detailed-chemistry results with high fidelity while achieving more than an order-of-magnitude reduction in computational cost. Furthermore, a residual-based synthetic data augmentation strategy enables parametric exploration by constructing new training data from the original dataset, allowing accurate simulation at new inlet conditions without additional detailed-chemistry CFD runs. These results demonstrate that thermodynamically constrained machine learning can provide reliable and computationally efficient surrogates for detailed chemistry in high-fidelity combustion simulations.

Motivation: Rare disease (RD) diagnosis is frequently delayed due to the similarities in symptoms to common disease variants. Machine Learning Algorithms applied to Electronic Health Records show promise for accelerating the diagnosis; however, legal and privacy concerns pose significant barriers. To address these issues, Synthetic Data Generation is an alternative method for obtaining Electronic Health Records and can be applied with any Machine Learning algorithm for benchmarking and development purposes. Despite the availability of Synthetic Data Generation algorithms, support for generating a subset of patients that differ in a definable degree from the majority to simulate patients with RD is often lacking. Results: We present SYNRARE, a graphical user interface based on the Synthea framework that enables easier modification and generation of synthetic Electronic Health Records of RD patients, which differ only to a definable degree from patients with common diseases, thereby enabling the benchmarking and testing of algorithms under controlled technical conditions. SYNRARE enables researchers to rapidly benchmark their Machine Learning algorithms across any scenario. Availability and implementation: SYNRARE, including detailed instructions for installing, is available at https://gitlab.sdu.dk/screen4care/synrare.

Thematic indexing -- the practice of assigning structured conceptual labels to sections of text -- is essential to scholarly access in large-scale literary and historical editions, yet it remains a largely manual, labour-intensive process. This paper explores the application of machine learning to automatic thematic indexing, using two substantial sub-corpora of the Complete Works of Voltaire as a test case: the Essai sur les mœurs et l'esprit des nations and the Questions sur l'Encyclopédie. The task is framed as a multi-label classification problem, in which a model must assign the set of index entries that a professional indexer would apply to a given page of text. We compare a range of approaches -- from encoder-based models with classification heads to generative large language models (LLMs) fine-tuned via Low-Rank Adaptation (LoRA) -- spanning model sizes from approximately 3 to 120 billion parameters. Our best-performing model, from the Mistral family in a 4-bit quantised configuration, achieves F1 scores of up to 0.67; we argue that these figures represent lower bounds, given the inherent subjectivity of professional indexing and the frequency with which model predictions prove semantically valid despite diverging from the print index. We further evaluate cross-corpus generalisation and conduct a detailed qualitative analysis of model behaviour on literary and rhetorical features of the source texts that prove particularly resistant to automated treatment. Our findings have implications for the broader challenge of providing structured thematic access to large-scale literary and historical corpora.

Designing balanced adversaries is a central but labor-intensive task in tabletop role-playing game (TTRPG) development. In systems such as Pathfinder, each monster is described by many numerical attributes that jointly determine its power, summarized as an ordinal level. We investigate whether machine learning can support designers by predicting this level from a monster's attributes, framing the task as tabular ordinal regression. We introduce what is, to our knowledge, the first dataset built specifically for TTRPG monster-level prediction, derived from publicly available Pathfinder Second Edition data. Using it, we compare classical regression models with rounding schemes, dedicated tabular ordinal regression algorithms, and neural networks with ordinal-aware losses. To mirror real design workflows, we evaluate all models under chronological and expanding-window protocols with several complementary metrics. Results show that tree-based ensembles outperform linear models and neural approaches, achieving near-perfect ordinal ranking and high predictive accuracy. Explainable AI analyses, such as feature importance and error distributions, show that the model is aligned with human intuition and follows patterns grounded in game rules. Together, these results show that machine learning can reliably approximate designer judgments and serve as an effective computer-aided tool for monster balancing and broader TTRPG system design.

Missing data is ubiquitous in real-world datasets. Traditional methods either discard incomplete samples or apply imputation techniques that ignore potentially informative missingness patterns, implicitly assuming that missingness occurs randomly. However, missingness patterns might provide additional information. We propose pattern-aware graph neural networks that explicitly encode which features are missing alongside observed values. We used four encoding strategies -- learned embeddings, frozen random embeddings, statistical features, and hierarchical representations -- across seven UCI datasets with naturally occurring missingness. Our Pattern-aware methods achieve substantial improvements over baselines, with an average improvement of 17% in balanced accuracy and 22% in F1-macro across all datasets. The benefits vary significantly by dataset: annealing shows dramatic improvement (+80% balanced accuracy), while hepatitis and soybean show minimal gains (+4--5%). Notably, even simple random pattern embeddings perform comparably to learned embeddings (0.650 vs 0.663 balanced accuracy), suggesting that distinguishing between patterns may be more important than task-specific optimization. Our ablation study reveals that attention mechanisms, while helpful, are not critical when pattern information is available -- simple mean aggregation with pattern awareness achieves 0.640 balanced accuracy compared to 0.645 for attention-based variants.

The escalating demand for Machine Learning (ML) training resources in recent years has resulted in a substantial gap between the high demand and the available supply. Efficient allocation of these scarce and expensive resources is crucial for organizations to maximize their return on investment. Existing resource allocation mechanisms, like Karma [OSDI'23], are designed to guarantee Pareto efficiency and max-min fairness in settings with dynamic (time-varying) user demands, but fail to preserve these key properties in the presence of demands with heterogeneous values. Given the ubiquity and inevitability of heterogeneity in organizational values of different workloads, effective resource allocation policies must accommodate these variations. In this paper, we describe the design, implementation, deployment, and theoretical analysis of Quota Marketplace, a market-based mechanism to efficiently allocate ML training chips (like GPUs), explicitly addressing scenarios with demands of heterogeneous value. We detail the implementation of this mechanism within Google and present metrics that demonstrate its impact. We also discuss many business-critical requirements that the Quota Marketplace handles quite effectively, and document the gains and opportunities it has unlocked. We establish theoretically how this market-based approach achieves the essential properties of Pareto efficiency and max-min fairness by allowing the users to express the value of their workloads and enabling dynamic resource pricing based on supply and demand fluctuations. Ultimately, the market facilitates resource allocation that aligns with organizational priorities.

Over the last few years, there has been an increased interest in making machine learning models more interpretable. Although a great deal of effort goes into developing techniques for interpreting the interactions learned by a given model, fewer studies focus on assessing the quality of such explanations. Even fewer focus on how to adjust the model to produce explanations faithful to prior knowledge, a process known as explanation-guided learning. Furthermore, most approaches in this area focus on classification problems and usually assume prior knowledge about which input features or regions are most important. In this work, we introduce a new approach to steering neural networks based on partial dependence, such that their average response to certain features aligns with specific functional domain knowledge about the problem. We empirically demonstrate on a range of regression problems, including dynamical systems forecasting, that models whose training has been controlled using our method perform better than unconstrained models and are more data-efficient. Moreover, we highlight that interpretations obtained from the former actually align with the user-provided knowledge, whereas those obtained from the latter do not.

For urban managers and designers, improving the functional attributes of urban communities to enhance territorial resilience in the face of complexity and uncertainty is crucial. Currently, community planning often follows a top-down approach and lacks effective metrics to quantify informal behaviors of residents, leading to frequent conflicts with original plans. This study introduces CommuniWave, a machine learning model designed to efficiently detect and quantify the Degree of Informal Behavior (DIB) in urban communities. The model integrates a Behavior Capture Net (BCN) based on mmaction2, a self-developed YOLOv10 model (YLX), and a Behavior Eval Model (BEM) using random forest. Ultimately, by generating DIB fluctuation charts from street videos, the model facilitates dynamic monitoring, supporting urban managers in making refined decisions to enhance the overall resilience of communities.

Choosing a learning rate scheduling strategy is critical to neural network training, but manual selection is costly and rarely exhaustive. While classical AutoML approaches often treat the scheduler as a secondary hyperparameter, we systematically investigate its impact on classification accuracy across a diverse pool of architectures. We evaluated 30 representative architectures from convolutional and transformer families within the LEMUR neural network dataset. Through automated source-code injection, we applied 25 scheduler configurations across nine PyTorch families, evaluating a total of 3,938 model variants on CIFAR-10. Our best configuration achieved a top-1 accuracy of 86.45%, with 237 variants exceeding 80%. The results show that the choice of scheduler depends heavily on the architecture: CosineAnnealingWarmRestarts and CyclicLR consistently outperform basic decay strategies. The resulting accuracy landscape, contributed to the LEMUR nn-dataset, provides a practical reference for principled scheduler selection.

Male infertility is a significant yet often underdiagnosed aspect of reproductive health, with semen analysis serving as the cornerstone of clinical evaluation. To address this problem, this study investigates the use of machine learning algorithms to classify male fertility status based on key semen parameters, i.e., sperm concentration, motility, and morphology, using the VISEM dataset. This dataset includes semen samples from 85 participants, classified into three categories, i.e., Fertile, Sub-Fertile, and Infertile, according to the World Health Organization's criteria. After pre-processing and feature engineering, the dataset was used to train and assess multiple classification models using the LazyPredict framework. Among the more than 40 algorithms tested, the Nearest Centroid classifier achieved an accuracy of 94.2%, outperforming other models such as Support Vector Machines and Quadratic Discriminant Analysis. The model's robustness was validated using 5-fold cross-validation and multiclass ROC-AUC analysis. This study illustrates that machine learning models can provide fast, accurate, and objective assessments of semen quality, potentially supporting clinical decision-making in andrology and assisted reproductive technologies. These findings emphasize the growing potential of machine learning to enhance fertility diagnostics and inform patient-specific treatment strategies.

In cloud computing, the public cloud service providers (CSPs) can provide cloud storage as the primary service while providing additional machine learning (ML)-based services by using the clients' data in storage. This business model extends the border of cloud computing services and brings in new business growth possibilities. Although it is promising, the model also brings in security concerns since the public commercial cloud cannot be fully trusted. For example, the public commercial clouds may sell clients' sensitive data to the government or other companies. To address the security concerns, an immediate solution is to require clients to encrypt their datasets before outsourcing to the cloud. However, if a database is formally encrypted, then the database contains only pseudorandom numbers, making it impossible to enable ML over it. In this project, we propose MLQENABLER (ML Queries Enabler) scheme to enable secure ML queries over encrypted database in cloud storage. MLQENABLER employs an index-aid approach to achieve security and ML capability simultaneously. Our initial experiments show that MLQENABLER achieves an acceptable security level while incurring only a slight ML performance degradation.

We present path_boost, a Python package for interpretable supervised learning on graph-structured input data. The package implements PathBoost, a gradient boosting algorithm that automatically discovers predictive labeled paths within graphs during the learning process. Unlike graph neural networks, which are generally difficult to interpret, PathBoost produces an additive prediction model over path-based features that explicitly reveals which substructures drive predictions. To avoid an exhaustive enumeration of all possible paths, the algorithm iteratively selects and extends paths during learning based on their predictive power, using boosting to combine weak learners into a strong ensemble. The package supports both regression and binary classification. Key features include compatibility with scikit-learn workflows, support for custom base learners and selectors, automatic starting node selection, parallel training across anchor nodes, and built-in variable importance computation. We demonstrate PathBoost on molecular property prediction of transition metal compounds, where atoms serve as nodes and bonds as edges, and further benchmark PathBoost against an established graph neural network and a graph kernel method across six molecular datasets. The package is available on PyPI and GitHub under an open-source license.

Many machine learning models are defined for inputs of different sizes, such as point clouds containing different numbers of points, sequences of tokens of different lengths, and graphs on different numbers of nodes. Such models are trained on finitely many examples of necessarily limited sizes. How well do these models generalize from inputs of small size to larger inputs of size not seen during training? Furthermore, evaluating such models on large inputs is often expensive. How can we sketch large inputs to obtain smaller ones on which the model takes similar values? At the heart of both questions is the need to compare inputs of different sizes and to approximate large inputs by small ones. We present a unified approach to address these questions by using random sampling maps to compare inputs of different sizes. The sampling maps we consider are generalizations of sampling with replacement, random binning, and species sampling. We characterize the application domains in which each type of sampling is appropriate in terms of the symmetries and relations between problem instances of different sizes in the domain. Our framework yields explicit generalization and sketching rates for function classes continuous with respect to a chosen notion of sampling, encompassing large families of functions defined on sequences, graphs, and tensors of different sizes. Specific examples include moment polynomials on measures, homomorphism densities and numbers of graphs, permutation-invariant transformers, and graph neural networks.

Modern machine learning (ML) increasingly relies on complex models whose behavior is difficult to characterize beyond empirical performance metrics. Across a wide range of tasks, including prediction, generation, and decision-making, models with similar empirical performance can exhibit markedly different properties in terms of their transparency, interpretability, robustness, fairness, privacy, and certifiability. This survey highlights how optimization- and certification-oriented reasoning can provide a useful framework for reasoning about such differences, supporting tasks ranging from model training and selection to auditing and certification. We review and synthesize recent advances at the intersection of combinatorial optimization (CO) and trustworthy ML, covering both training and post-training tasks, including interpretable model learning, explanation generation, robustness analysis, fairness auditing, model compression, and privacy attacks and protections. Across these domains, CO formulations offer additional capabilities over purely heuristic approaches, e.g., gradient-based ones, notably global guarantees, formal certificates, and explicit treatment of trade-offs. While scalability remains an important challenge, continued progress in solvers and hybrid algorithms suggests a growing role for CO in the design and deployment of trustworthy ML systems.

In agentic scientific machine learning (SciML), large language model (LLM) agents can discover surrogate models and select one by an automated score, typically an error metric. A low error, however, does not establish that the predicted fields satisfy the physics that matter for mechanics, such as boundary conditions, superposition, stiffness scaling, or causality. We introduce Physics-Audited Agentic SciML (PA-SciML), a verification-first workflow for agentic SciML discovery. The workflow fixes a scoring evaluator before search, derives reviewable machine-checkable physics requirements, checks each trained candidate on its outputs, and separately searches prescribed input ranges or measured load-history spans for high-violation cases without reference solution fields. A surrogate is reported as verified only under the stated checks. When enabled, the workflow also adds advisory numerical probes before training and tests one modeling change at a time to record which isolated edits are associated with score gains before reuse. In the reported computational-solid-mechanics numerical examples, the static elasticity run selects a surrogate with lower validation error than the error-only baseline while both selected models pass the common linear-elastic checks. In the transient elastodynamics run, an error-only baseline with similar mean error fails a stricter causality check by responding to future parts of the loading history, while the selected surrogate passes the stated checks. The main distinction is per-candidate physics evidence on predicted fields, not a richer aggregate score.

Computing-in-Memory (CIM) accelerators execute Matrix-Vector Multiplications (MVMs) in memory, making them a compelling solution for Machine Learning (ML) workloads. However, existing ML workload partitioning approaches for CIM accelerators do not fully account for Resistive Random Access Memory (RRAM) constraints such as limited memory, high write latency, and limited endurance. They also neglect parallelism, low-level architectural effects, or the Central Processing Unit (CPU) as a complementary compute resource. To address these limitations, we propose an Integer Linear Programming (ILP)-based workload partitioning framework for heterogeneous CPU-CIM systems. It minimizes end-to-end inference latency under RRAM constraints, captures parallelism, and combines empirical profiling with analytical models. Using our framework, heterogeneous CPU-CIM execution achieves speedups of up to 30.9x over CPU-only execution on an edge CPU and 7.3x over a high-performance CPU. A Design Space Exploration (DSE) yields further design insights for future CIM accelerators.