Machine Learning Framework

Blood-brain barrier (BBB) permeability is a critical determinant in the development of central nervous system therapeutics because it directly influences the ability of drug candidates to reach their target sites within the brain. In this study, an explainable machine learning framework was developed to predict BBB permeability using molecular descriptors generated from the MoleculeNet BBBP dataset with the RDKit cheminformatics toolkit. Fifteen physicochemical descriptors extracted from 2,039 compounds were used to train four supervised machine learning algorithms, including Logistic Regression, Support Vector Machine (SVM), Random Forest, and Extreme Gradient Boosting (XGBoost). Hyperparameter optimization was performed using GridSearchCV, while model interpretability was investigated using SHapley Additive exPlanations (SHAP). Among the evaluated models, the optimized XGBoost classifier achieved the best predictive performance, with an accuracy of 88.97%, a precision of 88.92%, a recall of 97.76%, an F1-score of 93.13%, and a ROC-AUC of 0.9282. Stratified five-fold cross-validation further demonstrated the robustness of the proposed model, yielding a mean ROC-AUC of 0.8982 +/- 0.0130. Feature importance and SHAP analyses consistently identified TPSA, HBD, and LogP as the most influential molecular descriptors governing BBB permeability prediction. Overall, the proposed framework provides an accurate, interpretable, and computationally efficient approach for BBB permeability prediction and may serve as a valuable tool for the early-stage screening of CNS drug candidates.

Food waste in the restaurant sector poses a substantial challenge to environmental sustainability and economic efficiency. This paper presents an exploratory machine learning framework for estimating daily restaurant food waste quantities from operational and contextual features. A structured dataset was constructed by integrating restaurant demand records, meteorological data and temporal event indicators, yielding 77,980 records across 27 features. Because large-scale ground-truth food waste measurements are not publicly available, the target variable was derived from operationally justified assumptions, with the complete construction formula and controlled stochastic variability disclosed for full reproducibility. Four supervised regression models, namely Linear Regression, Decision Tree, Random Forest and Gradient Boosting, were evaluated under a chronological 70-30 train-test split that respects the temporal ordering of restaurant operations, augmented by 5-fold time-series cross-validation. All reported metrics are explicitly scoped to performance against the constructed target and do not imply validation against measured food waste. Ensemble methods consistently outperformed linear baselines. Random Forest attained an MAE of 6.19 kg, RMSE of 8.36 kg and $R^2$ of 0.817 on the realistic feature subset following systematic exclusion of algebraically leakage-prone variables. Feature importance analysis identified menu diversity, operational area and temporal activity patterns as the primary predictive drivers. The full dataset, target construction formula, codebase and experimental configurations are publicly released to support reproducibility and future extension to empirically measured waste data.

Time series data is very common in many real-world applications and in numerous domains, with increasing interest for automated information extraction using machine learning. One of these subfields is time series clustering, which consists in identifying clusters among a set of time series in an unsupervised fashion. Most time series clustering algorithms suffer from the same balancing act: they trade clustering performance for faster runtimes or vice versa. We present a novel time series clustering algorithm that we call CLUES-WEASEL, which stands for CLustering with the UnsupervisEd Second version of Word ExtrAction for time SEries cLassification. CLUES-WEASEL extracts features using the unsupervised version of the transformation step of WEASEL 2.0, which is a time series classification algorithm, then reduces these features using principal component analysis, and finally performs clustering with the $k$-means algorithm using these reduced extracted features. Through extensive experiments, we prove that CLUES-WEASEL is significantly better than any other existing time series clustering algorithm while being (much) faster than any state-of-the-art one. We also show that the architecture of CLUES-WEASEL can work well with other time series feature extraction algorithms. Our findings highlight the relevance of CLUES-WEASEL for time series clustering.

Coarse-grid numerical solvers can substantially reduce the computational cost of time-dependent PDE simulation, but under-resolution often degrades both the trajectory and the spatial fidelity of the solution. We introduce RECAST (Recurrent Error Correction And Super-resolution of coarse-grid Trajectories), a machine-learning framework designed to restore this lost accuracy while retaining coarse-grid evolution. RECAST combines learned correction within the numerical time-stepping loop with reconstruction of the corresponding fine-grid state from the corrected coarse history. We evaluate the framework on six one-dimensional PDE systems spanning transport, diffusion, dispersion, reaction, and wave dynamics, using spatial grids coarsened by factors of 8-16 and 1000-step closed-loop rollouts from unseen initial conditions. Across the test cases, RECAST remains closely aligned with the fine-grid reference solutions and reduces time-averaged relative error by approximately 50-92% compared with the corresponding uncorrected coarse-grid solvers. Additional tests show generalization to unseen PDE parameter values, while comparison with a contemporary coarse-correction architecture shows that RECAST achieves lower error and better long-horizon agreement with the fine-grid reference over 5000-step rollouts. These results demonstrate that the learned correction and reconstruction capabilities of RECAST can enable substantially coarser PDE evolution without the corresponding loss of solution fidelity, providing a proof-of-concept route toward machine-learning acceleration of higher-dimensional numerical simulations across science and engineering.

Developing nonlinear models that are both expressive and computationally efficient remains a challenge in machine learning and nonlinear system identification. Tensor network kernel machines (TNKM) address this challenge by combining nonlinear feature representations with compact low-rank tensor-network parameterizations. However, practical and extensible software frameworks for developing TNKM models remain limited. In this work, we introduce "tnkm", an open-source Python library for constructing and training TNKM models using JAX. The library provides a unified interface for combining different feature maps, tensor-network architectures, and optimization strategies, including alternating least squares and gradient-based methods. We demonstrate the capabilities of "tnkm" on nonlinear benchmark problems, showing that the implemented models achieve competitive prediction accuracy while retaining compact parameterizations and efficient training. The proposed framework facilitates reproducible development and application of tensor-network-based learning methods.

Conventional BB84 Quantum Key Distribution (QKD) systems rely on a fixed 11% Quantum Bit Error Rate (QBER) threshold to detect eavesdropping. However, stealthy attacks can remain below this threshold while still compromising channel security. This paper proposes a temporal QBER based machine learning framework for detecting and classifying eavesdropping attacks in BB84 QKD systems. Rather than relying on average session level QBER, the framework extracts 63 physics-informed temporal features capturing burst behavior, temporal instability, basis dependent asymmetry, and QBER loss interactions. Random Forest, XGBoost, and Support Vector Machine with a Radial Basis Function kernel (SVM-RBF) classifiers are evaluated on seven eavesdropping attacks and a normal channel scenario under noisy and lossy conditions. Averaged over ten independent runs, XGBoost achieves the best performance with 88.01% (0.47%) accuracy and a macro F1 score of 0.8803, while SVM-RBF performs comparably, confirming the robustness of the proposed features. Evaluated as a binary attack-versus-normal detector for comparison with conventional monitoring, a fixed 11% QBER threshold achieves only 25.82% accuracy with a False Negative Rate (FNR) of 0.8477, whereas the proposed framework reduces the FNR to 0.0198, substantially improving detection of stealthy attacks that evade threshold-based monitoring. SHapley Additive exPlanations based (SHAP) explainability shows that physics-informed temporal and channel derived features are highly discriminative for identifying eavesdropping strategies. These results demonstrate that temporal QBER driven machine learning provides an accurate, explainable, and practical framework for multi attack security monitoring in BB84 QKD systems.

We present scikit-fingerprints, a comprehensive, fully scikit-learn compatible library for molecular machine learning in Python, based on RDKit. Molecular fingerprints and related functionalities are workhorses of chemoinformatics, yet the widely used open-source frameworks are not compatible with the wider Python machine learning ecosystem based on scikit-learn conventions. scikit-fingerprints closes this gap, bringing molecular fingerprints, molecular filters, similarity and distance measures, applicability domain estimation, data splitting strategies, and more under a single, familiar interface. Scikit-learn compatibility means that an entire chemoinformatics workflow, from a raw SMILES string to a deployable model, can be assembled from composable building blocks and can reuse the mature tooling of the surrounding ecosystem. The underlying RDKit code makes it familiar and extensible for custom chemoinformatics use cases. We put a strong focus on unified interfaces, ease of use, computational efficiency, customization, and extensibility. scikit-fingerprints makes molecular machine learning faster to prototype, easier to reproduce, and simpler to deploy.

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.

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.

Circuit analysis can support not only model explanation but also downstream interventions such as pruning, editing, steering, and selective fine-tuning. However, conducting such analyses currently requires stitching together separate implementations for discovery, evaluation, and intervention, as well as hand-authoring the contrastive prompts required by many discovery methods. This fragmentation makes methods difficult to compare and limits their application beyond canonical tasks. We introduce CircuitKIT, a source-available library that connects the circuit-analysis workflow through a typed, serializable representation. CircuitKIT provides a suite of discovery algorithms, declarative interfaces for mapping structured data into discovery tasks, complementary circuit diagnostics, and downstream application modules. Together, these components provide common infrastructure for conducting and comparing circuit analyses. The library, examples, notebooks, and documentation are released at https://github.com/Lexsi-Labs/CircuitKIT .

Automated algorithm selection in black-box optimization typically relies on supervised models that map landscape features to algorithm performance labels. Such models are costly to train, benchmark-dependent, and often fail to generalize to unseen problem classes. We study an unsupervised alternative: multi-kernel clustering over heterogeneous landscape representations, in which problem instances are grouped without using performance labels in the clustering stage, and the resulting clusters are mapped post hoc to solver recommendations through a strictly separated three-stage evaluation protocol. Drawing on two decades of advances in multiple kernel learning, we adopt a multi-kernel k-means formulation that jointly learns cluster assignments and kernel weights over four heterogeneous landscape views: ELA, DeepELA, DoE2Vec, and TransOptAS. On affine BBOB-derived selector tasks for Differential Evolution (DE) and Particle Swarm Optimization (PSO) at a fixed evaluation budget, we report mean plus or minus standard deviation selector profiles over 50 independent random seeds for stochastic configurations. Multi-kernel clustering obtains the strongest mean profile on the DE portfolio and remains competitive with, and nominally ahead of, the leading baselines on the more compressed PSO portfolio, where differences among the best methods are small relative to stochastic variation. In representative median-seed runs used for visualization, the learned kernel weights retain ELA and TransOptAS while assigning zero weight to DeepELA and DoE2Vec, providing a task-specific interpretation of which representations are retained by the multi-kernel model for selector-oriented grouping.

Adaptive Mixture Independent Component Analysis (AMICA) is widely used in EEG research and has long been associated with strong empirical performance for blind source separation. Despite its impact, practical use has historically depended on a single Fortran implementation, accessed via the EEGLAB toolbox for MATLAB, limiting its accessibility for analytical pipelines not designed within the MATLAB ecosystem. Here we present AMICA-Python, a Python implementation of the AMICA algorithm, with a scikit-learn-conformant API designed for integration with existing scientific Python pipelines. The implementation follows the reference algorithm closely while adopting modern software engineering practices and an interface familiar to Python users. Additionally, we introduce an optional Anderson acceleration scheme that can dramatically reduce the time to convergence for this relatively slow algorithm. To evaluate numerical agreement and practical performance, we benchmarked AMICA-Python against the reference Fortran implementation on 14 open EEG recordings. After averaging 3 runs of each implementation on all 14 recordings, AMICA-Python closely matched the reference, with a median final normalized log-likelihoods of 11.572 for both the Fortran and Python implementations, and a negligible median relative absolute difference of only $1.07\times10^{-8}$ when normalized by the absolute Fortran value. Runtime was also competitive. Relative to the reference implementation, AMICA-Python was 17.7% faster, while the Anderson-accelerated variant was 34.1% faster. AMICA-Python reproduces the reference implementation to high numerical precision with competitive runtime, while making AMICA available through a more accessible and extensible Python interface.

Improved Kernel Partial Least Squares (IKPLS) algorithms 1 and 2 are among the fastest PLS calibration algorithms. This article focuses on two shared steps, the computation of the $\mathbf{X}$ rotations, $\mathbf{R}$, and the $\mathbf{Y}$ loadings, $\mathbf{Q}$, and accelerates both. For $\mathbf{R}$, term-by-term accumulation is replaced by a direct evaluation strategy that requires the same number of multiplications but parallelizes better on modern hardware. For $\mathbf{Q}$, I identify - to the best of my knowledge, for the first time - equivalences showing that each $\mathbf{Y}$ loading is obtainable, up to explicitly derived constants, from quantities already computed earlier in the same iteration, and I exploit them in IKPLS to reduce the cost of each loading from $Θ\left(KM\right)$ to $Θ\left(M\right)$ operations whenever $M = 1$ or $2 \leq M < K$, with $K$ predictor variables (number of columns in $\mathbf{X}$) and $M$ response variables (number of columns in $\mathbf{Y}$). Both improvements provably yield exactly the same $\mathbf{W}$, $\mathbf{P}$, $\mathbf{Q}$, $\mathbf{R}$, and $\mathbf{T}$ as the original algorithms. Benchmarks with NumPy (CPU) and JAX (GPU) show speedups of up to two orders of magnitude for the isolated steps and of approximately $2\times$ (CPU) and $6\times$ (GPU) for entire fits. Both improvements are implemented in the free, open-source Python package \texttt{ikpls}.

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.

The exponential increase in scientific publications has driven the emergence of new trends. Accurate forecasting of these developments is essential for researchers and professionals to stay updated with advancements in the field. This study presents an automated pipeline for trend prediction in the wireless networks and mobile computing domain by integrating clustering, topic modeling, and time series analysis. The process begins with the collection of 127,820 abstracts from high-impact journals and conferences, followed by extensive preprocessing and semantic embedding using the SPECTER model. AutoCluster applies meta-learning to select the most suitable clustering algorithm based on the dataset meta-features, ensuring semantically coherent groupings. AutoTopicModeling then employs a successive halving strategy to identify the best-performing topic model per cluster, followed by LLM-assisted topic labeling and optional label generalization. Finally, AutoTrendAnalysis transforms topic-labeled data into time series and applies forecasting models -ARIMA, STL, Prophet, or LSTM - to predict future topic popularity. Topics are classified as strong, weak, or noise signals based on forecast trajectories, offering interpretable insights into emerging and declining research themes. The framework is scalable, adaptive, and designed for robust trend analysis across scientific domains. Experimental results demonstrated high predictive accuracy, achieving a Root Mean Square Error (RMSE) of 36.76.

Deep Learning (DL) has advanced various fields by extracting complex patterns from large datasets. However, the computational demands of DL models pose environmental and resource challenges. Deep Shift Neural Networks (DSNNs) present a solution by leveraging shift operations to reduce computational complexity at inference. Compared to common DNNs, DSNNs are still less well understood and less well optimized. By leveraging AutoML techniques, we provide valuable insights into the potential of DSNNs and how to design them in a better way. We focus on image classification, a core task in computer vision, especially in low-resource environments. Since we consider complementary objectives such as accuracy and energy consumption, we combine state-of-the-art multi-fidelity (MF) hyperparameter optimization (HPO) with multi-objective optimization to find a set of Pareto optimal trade-offs on how to design DSNNs. Our approach led to significantly better configurations of DSNNs regarding loss and emissions compared to default DSNNs. This includes simultaneously increasing performance by about 20% and reducing emissions, in some cases by more than 60%. Investigating the behavior of quantized networks in terms of both emissions and accuracy, our experiments reveal surprising model-specific trade-offs, yielding the greatest energy savings. For example, in contrast to common expectations, quantizing smaller portions of the network with low precision can be optimal with respect to energy consumption while retaining or improving performance. We corroborated these findings across multiple backbone architectures, highlighting important nuances in quantization strategies and offering an automated approach to balancing energy efficiency and model performance.

This paper explores the problem of finding the minimum zero-forcing set on undirected graphs and proposes an adapted machine-learning framework to solve the problem. The minimum zero-forcing set problem is a graph coloring problem where the color of an initial set of nodes propagates throughout a network. The set of nodes is zero-forcing if it forces all uncolored nodes to change color under the constraint of the color-change rule. There are several applications to this problem across different domains such as network science, network control, and designing logical circuits. Finding the minimum zero-forcing set is shown to be NP-hard. We propose a reinforcement learning framework, SD-ZFS, that adapts the S2V-DQN architecture to the ZFS problem. We train several models on this adapted framework and analyze the performance across graph datasets that have varying structures. We evaluate how the models trained on the framework generalize, scale, and transfer to different network types. The results demonstrate the effectiveness of the framework when compared against the optimal solution and greedy heuristic. We provide further insight into how the ZFS problem can be solved through machine-learning and the influence of network structure on the problem.

Big-Data-as-a-Service (BDaaS) platforms require re liable automation across data ingestion, cleaning, feature engi neering, model development, deployment, and post-deployment monitoring. However, existing LLM-based data science agents and AutoML systems mainly focus on isolated workflow stages, leaving limited support for lifecycle-level orchestration, artifact governance, human oversight, and drift-aware adaptation. This paper proposes a trustworthy self-composable BDaaS frame work based on LLM-orchestrated multi-agent collaboration. The proposed architecture decomposes the BDaaS lifecycle into specialized agents for data ingestion, data cleaning, feature engineering, AutoML training, model evaluation, MLOps de ployment, monitoring, and drift detection. A central LLM or chestration layer coordinates agent execution, validates interme diate outputs, manages workflow context, and enables dynamic workflow composition. The framework also incorporates shared artifact governance, reproducibility support, human-in-the-loop checkpoints, and drift-aware feedback loops. A prototype-based evaluation is conducted using controlled tabular benchmark datasets with missing values, categorical variables, outliers, class imbalance, and simulated covariate drift. Compared with manual ML, AutoML-only, and single-agent LLM baselines, the pro posed multi-agent BDaaS pipeline achieves competitive predictive performance while improving lifecycle-level reliability, including workflow completion, artifact traceability, deployment readiness, reproducibility, and drift recovery. The results suggest that LLM-orchestrated multi-agent systems can extend conventional AutoML toward trustworthy, adaptive, and production-oriented BDaaS lifecycle automation.

This study presents a statistical and machine learning framework for characterizing a hydrogen-based multi-energy system (H-MES) using one year of high-resolution operational data. Statistical analysis revealed a binary operation driven by renewable surplus, with solar irradiance explaining 45.7% of rank-based variance in hydrogen production, a large effect by conventional standards. Only high-irradiance periods triggered meaningful electrolyzer engagement, while electricity demand exerted a weaker inverse suppression effect ($ε^2 = 0.126$). Multiple regression confirmed electrolyzer power as the dominant linear predictor, with a synergistic solar-wind interaction. Notably, Random Forest analysis ranked wind output first in predictive importance despite its weak bivariate correlation (r = 0.167), revealing non-linear dynamics invisible to parametric methods. A sequence model exploited strong 24-hour autocorrelation (r = 0.845) for operational forecasting, while a reinforcement learning agent optimized hydrogen revenue dispatch. The core contribution is demonstrating that statistical and machine learning approaches are complementary for H-MES modeling and control.

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.

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}

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.

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.

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.

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

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

Clinical dietary assessment can generate detailed but high-dimensional nutrient and food-group information that is difficult to translate quickly into counselling priorities. This paper proposes an explainable unsupervised-to-supervised machine learning framework for discovering, reproducing and interpreting dietary patterns using public UK National Diet and Nutrition Survey data. Adult participants aged 19 years and above from NDNS Years 12-15 were represented using 25 energy-adjusted nutrient and food-group features. K-means, Gaussian Mixture Models and Agglomerative Clustering were compared across k = 2-8, with stability and dietetic interpretability used alongside internal validation metrics. The selected K-means k = 4 solution identified four interpretable dietary patterns: high fat/meat and sodium, higher fibre fruit-vegetable micronutrient, high free-sugar snacks and sugary drinks, and dairy/cereal calcium-rich saturated-fat. A supervised surrogate classifier reproduced held-out cluster membership with high test performance (macro-F1 = 0.963), but was interpreted only as an explanatory surrogate rather than as an independent clinical prediction model. SHAP analysis linked predictions to dietetically meaningful drivers, suggesting potential value for dietitian-in-the-loop assessment, counselling prioritisation and follow-up monitoring.

This paper compares a PyCaret AutoML branch and a CNN-BiLSTM branch for binary hate speech detection on Indonesian Twitter using the HS label from the corpus of Ibrohim and Budi. Both branches share the same preprocessing pipeline so that the comparison reflects modelling differences rather than inconsistent data preparation. The conventional branch uses TF-IDF with a lexicon-based abusive-word count, whereas the neural branch learns dense token representations and captures both local phrase patterns and bidirectional context. The benchmark is built from the released 13,130-row annotation table, whose HS label yields a 58:42 class ratio. On the held-out split, CNN-BiLSTM achieves the best result with 83.8% accuracy, 79.8% precision, 82.7% recall, and 81.2% F1-score. Within the PyCaret branch, Random Forest is the strongest conventional model with 77.2% accuracy and 77.0% F1-score. The neural branch therefore improves accuracy by 6.6 points and F1-score by 4.2 points. Exploratory corpus analysis, learning curves, and confusion matrices show that the dataset is short-text, moderately imbalanced, and still difficult because many decisions depend on local lexical cues plus short contextual composition. The study concludes that PyCaret AutoML is an effective conventional benchmarking framework, whereas CNN-BiLSTM is the stronger end model for the reported benchmark setting.

Chronic neck pain is a leading cause of disability worldwide, and current treatment selection remains largely trial and error. We present a machine learning framework that uses electroencephalography to predict treatment efficacy in patients with chronic neck pain, with the goal of supporting individualized therapy and reducing the burden on healthcare systems. The framework centers on a rigorous data preprocessing stage tailored to the characteristics of each EEG recording type. For resting-state EEG, the preprocessing pipeline comprises baseline signal removal, bad channel identification and exclusion, re-referencing, bandpass and notch filtering, Independent Component Analysis, and power spectral density analysis. For motor execution and motor imagery recordings, the same initial steps are applied, after which signals are aligned to trigger events so that event-related desynchronization (ERD) and event-related synchronization (ERS) can be quantified. Synchronously recorded electromyography data are bandpass filtered and smoothed with a moving average, then correlated with the corresponding EEG channels to characterize the EEG EMG relationship during attempted movement. In parallel, we performed an extensive literature review of machine learning models applied to clinical EEG (763 records initially screened, 16 patient and 47 healthy-control studies retained), to inform the post-processing strategy. Through this combined preprocessing and review effort, we aim to develop a robust predictive model that can support personalized healthcare strategies in chronic pain management.

Dynamic quantization emerged as a practical approach to increase the utilization and efficiency of the machine learning serving flow. Unlike static quantization, which applies quantization offline, dynamic quantization operates on tensors at run-time, adapting its parameters to the actual input data. Today's mainstream machine learning frameworks, including ML compilers and inference engines, frequently recommend dynamic quantization as an initial step for optimizing model serving. This is because dynamic quantization can significantly reduce memory usage and computational load, leading to faster token generation and improved model serving efficiency without substantial loss in model accuracy. In this paper, we reveal a critical vulnerability in dynamic quantization: an adversary can exploit such quantization strategy to steal sensitive user data placed in the same batch as the adversary's input. Our analysis demonstrates that dynamic quantization, when improperly implemented or configured, can create side channels that expose information about other inputs within the same batch. We call this phenomenon Quantamination, describing contamination from quantization. Specifically, we show that at least 4 of the most popular ML frameworks in use today either default to or can use configurations that leak data across the batch boundary. This data leakage, in theory, allows attackers to partially or even fully recover other users' batched input data, representing a serious privacy risk for existing ML serving frameworks.

This study compares machine learning and deep learning approaches for cyberbullying detection in Indonesian-language Instagram comments. Using a balanced dataset of 650 comments labeled as Bullying and Non-Bullying, the study evaluates Naive Bayes, Logistic Regression, and Support Vector Machine with TF-IDF features, as well as BiLSTM and BiLSTM with Bahdanau Attention. A preprocessing pipeline tailored to informal Indonesian text is applied, including slang normalization, stopword removal, and stemming. The results show that Logistic Regression performs best among the machine learning models, while BiLSTM with Attention achieves the strongest overall deep learning performance. The findings highlight the value of domain-specific preprocessing and show that although deep learning captures contextual patterns more effectively, machine learning remains a competitive option for resource-constrained deployments.

Sentiment analysis of product reviews on e-commerce platforms plays a critical role in automatically understanding customer satisfaction and providing actionable insights for sellers seeking to improve product quality. This paper presents a comprehensive benchmarking study comparing a Machine Learning (ML) approach via the PyCaret AutoML framework against a Deep Learning (DL) approach based on a Bidirectional Long Short-Term Memory (BiLSTM) architecture with an Attention mechanism for binary sentiment classification on Indonesian product reviews. The dataset comprises 19,728 samples balanced equally between positive and negative reviews. For the ML approach, three prominent algorithms were evaluated via 10-fold stratified cross-validation: Logistic Regression (LR), Support Vector Machine (SVM) with a linear kernel, and Light Gradient Boosting Machine (LightGBM). Logistic Regression achieved the best ML performance with an accuracy of 97.26% and an F1-score of 97.26%. The BiLSTM with Attention model, evaluated on 3,946 held-out test samples, achieved an accuracy of 97.24% and an F1-score of 97.24%. These comparative results demonstrate that traditional ML algorithms with proper preprocessing and feature extraction can compete closely with, and even marginally outperform, more complex sequential DL architectures on high-dimensional datasets, while simultaneously offering greater computational efficiency.

This paper benchmarks a classical machine learning approach based on PyCaret AutoML against a deep learning approach based on IndoBERT fine-tuning for binary sentiment analysis of Indonesian-language Twitter comments related to Ibu Kota Nusantara (IKN). The dataset contains 1,472 manually labeled samples, consisting of 780 negative and 692 positive comments. In the machine learning setting, Logistic Regression, Naive Bayes, and Support Vector Machine were evaluated using 10-fold cross-validation, with Logistic Regression achieving the best performance among the classical models at 77.57% accuracy and 77.17% F1-score. In the deep learning setting, the indobenchmark/indobert-base-p1 model was fine-tuned for five epochs and achieved 89.59% test accuracy and 89.37% F1-score. The results show that IndoBERT substantially outperforms the machine learning baselines, highlighting the effectiveness of Transformer-based contextual representations for informal Indonesian social media text.

Partially-observed time series (POTS) is ubiquitous in real-world applications, yet most existing toolchains separate missing-value handling from downstream learning, which limits reproducibility and overall performance. This tutorial introduces PyPOTS, an open-source Python ecosystem for end-to-end data mining and machine learning on POTS. We present practical workflows spanning missingness simulation, data preprocessing, model training, and evaluation across core tasks, including imputation, forecasting, classification, clustering, and anomaly detection. The tutorial consists of two parts: Part I emphasizes hands-on application for practitioners through unified APIs and benchmark-oriented experiments. Part II targets developers and researchers, focusing on extending PyPOTS with custom models, domain-specific constraints, and contribution-ready engineering practices. Participants will gain both conceptual understanding and implementation experience for building robust, transparent, and reusable POTS pipelines in research and production settings. PyPOTS is publicly available at https://github.com/WenjieDu/PyPOTS

News recommender systems are devised to alleviate the information overload, attracting more and more researchers' attention in recent years. The lack of a dedicated learner-oriented news recommendation toolkit hinders the advancement of research in news recommendation. We propose a PyTorch-based news recommendation toolkit called NewsTorch, developed to support learners in acquiring both conceptual understanding and practical experience. This toolkit provides a modular, decoupled, and extensible framework with a learner-friendly GUI platform that supports dataset downloading and preprocessing. It also enables training, validation, and testing of state-of-the-art neural news recommendation models with standardized evaluation metrics, ensuring fair comparison and reproducible experiments. Our open-source toolkit is released on Github: https://github.com/whonor/NewsTorch.

The growing complexity of software calls for innovative solutions that support the deployment of reliable and secure software. Machine Learning (ML) has shown its applicability to various complex problems and is frequently used in the dependability domain, both for supporting systems design and verification activities. However, using ML is complex and highly dependent on the problem in hand, increasing the probability of mistakes that compromise the results. In this paper, we introduce Propheticus, a ML framework that can be used to create predictive models for reliable and secure software systems. Propheticus attempts to abstract the complexity of ML whilst being easy to use and accommodating the needs of the users. To demonstrate its use, we present two case studies (vulnerability prediction and online failure prediction) that show how it can considerably ease and expedite a thorough ML workflow.

This paper proposes a general machine learning framework called the localization method, which is fundamentally built on two core concepts: localization kernels and local means -- key components that underpin the self-attention mechanism. To establish a rigorous theoretical foundation, the framework is formally defined through two essential pillars: the formulation of the local(-ized) model and the localization trick. We systematically investigate the connections between the localization method and a wide range of existing machine learning models/methods, including (but not limited to) kernel methods, lazy learning, the MeanShift algorithm, relaxation labeling, Hopfield networks, local linear embedding (LLE), fuzzy inference, and denoising autoencoders (DAEs). By dissecting these relationships, we clarify the broader theoretical significance of the localization method and demonstrate its practical applicability across diverse machine learning tasks. Furthermore, we explore advanced extensions of the framework, such as adaptive kernels, hierarchical local models, and non-local models. Notably, we show that the Transformer -- a cornerstone of modern sequence modeling -- can be constructed using hierarchical local models, revealing the ability of the localization method to unify and generalize state-of-the-art architectures. This work not only provides a unified theoretical lens to reinterpret existing models but also offers new methodological tools for designing flexible, data-adaptive learning systems.