Statistical Learning
Optimizing Prognostic Biomarker Discovery in Pancreatic Cancer Through Hybrid Ensemble Feature Selection and Multi-Omics Data
Zobolas, John, George, Anne-Marie, López, Alberto, Fischer, Sebastian, Becker, Marc, Aittokallio, Tero
Prediction of patient survival using high-dimensional multi-omics data requires systematic feature selection methods that ensure predictive performance, sparsity, and reliability for prognostic biomarker discovery. We developed a hybrid ensemble feature selection (hEFS) approach that combines data subsampling with multiple prognostic models, integrating both embedded and wrapper-based strategies for survival prediction. Omics features are ranked using a voting-theory-inspired aggregation mechanism across models and subsamples, while the optimal number of features is selected via a Pareto front, balancing predictive accuracy and model sparsity without any user-defined thresholds. When applied to multi-omics datasets from three pancreatic cancer cohorts, hEFS identifies significantly fewer and more stable biomarkers compared to the conventional, late-fusion CoxLasso models, while maintaining comparable discrimination performance. Implemented within the open-source mlr3fselect R package, hEFS offers a robust, interpretable, and clinically valuable tool for prognostic modelling and biomarker discovery in high-dimensional survival settings.
A Single Detect Focused YOLO Framework for Robust Mitotic Figure Detection
Topuz, Yasemin, Gökcan, M. Taha, Yıldız, Serdar, Varlı, Songül
Mitotic figure detection is a crucial task in computational pathology, as mitotic activity serves as a strong prognostic marker for tumor aggressiveness. However, domain variability that arises from differences in scanners, tissue types, and staining protocols poses a major challenge to the robustness of automated detection methods. In this study, we introduce SDF-YOLO (Single Detect Focused YOLO), a lightweight yet domain-robust detection framework designed specifically for small, rare targets such as mitotic figures. The model builds on YOLOv11 with task-specific modifications, including a single detection head aligned with mitotic figure scale, coordinate attention to enhance positional sensitivity, and improved cross-channel feature mixing. Experiments were conducted on three datasets that span human and canine tumors: MIDOG ++, canine cutaneous mast cell tumor (CCMCT), and canine mammary carcinoma (CMC). When submitted to the preliminary test set for the MIDOG2025 challenge, SDF-YOLO achieved an average precision (AP) of 0.799, with a precision of 0.758, a recall of 0.775, an F1 score of 0.766, and an FROC-AUC of 5.793, demonstrating both competitive accuracy and computational efficiency. These results indicate that SDF-YOLO provides a reliable and efficient framework for robust mitotic figure detection across diverse domains.
Use ADAS Data to Predict Near-Miss Events: A Group-Based Zero-Inflated Poisson Approach
Zhang, Xinbo, Guillen, Montserrat, Li, Lishuai, Li, Xin, Chen, Youhua Frank
Driving behavior big data leverages multi-sensor telematics to understand how people drive and powers applications such as risk evaluation, insurance pricing, and targeted intervention. Usage-based insurance (UBI) built on these data has become mainstream. Telematics-captured near-miss events (NMEs) provide a timely alternative to claim-based risk, but weekly NMEs are sparse, highly zero-inflated, and behaviorally heterogeneous even after exposure normalization. Analyzing multi-sensor telematics and ADAS warnings, we show that the traditional statistical models underfit the dataset. We address these challenges by proposing a set of zero-inflated Poisson (ZIP) frameworks that learn latent behavior groups and fit offset-based count models via EM to yield calibrated, interpretable weekly risk predictions. Using a naturalistic dataset from a fleet of 354 commercial drivers over a year, during which the drivers completed 287,511 trips and logged 8,142,896 km in total, our results show consistent improvements over baselines and prior telematics models, with lower AIC/BIC values in-sample and better calibration out-of-sample. We also conducted sensitivity analyses on the EM-based grouping for the number of clusters, finding that the gains were robust and interpretable. Practically, this supports context-aware ratemaking on a weekly basis and fairer premiums by recognizing heterogeneous driving styles.
Lessons Learned from Deploying Adaptive Machine Learning Agents with Limited Data for Real-time Cell Culture Process Monitoring
Khuat, Thanh Tung, Peng, Johnny, Bassett, Robert, Otte, Ellen, Gabrys, Bogdan
This study explores the deployment of three machine learning (ML) approaches for real-time prediction of glucose, lactate, and ammonium concentrations in cell culture processes, using Raman spectroscopy as input features. The research addresses challenges associated with limited data availability and process variability, providing a comparative analysis of pretrained models, just-in-time learning (JITL), and online learning algorithms. Two industrial case studies are presented to evaluate the impact of varying bioprocess conditions on model performance. The findings highlight the specific conditions under which pretrained models demonstrate superior predictive accuracy and identify scenarios where JITL or online learning approaches are more effective for adaptive process monitoring. This study also highlights the critical importance of updating the deployed models/agents with the latest offline analytical measurements during bioreactor operations to maintain the model performance against the changes in cell growth behaviours and operating conditions throughout the bioreactor run. Additionally, the study confirms the usefulness of a simple mixture-of-experts framework in achieving enhanced accuracy and robustness for real-time predictions of metabolite concentrations based on Raman spectral data. These insights contribute to the development of robust strategies for the efficient deployment of ML models in dynamic and changing biomanufacturing environments.
Beyond Synthetic Augmentation: Group-Aware Threshold Calibration for Robust Balanced Accuracy in Imbalanced Learning
Class imbalance remains a fundamental challenge in machine learning, with traditional solutions often creating as many problems as they solve. We demonstrate that group-aware threshold calibration--setting different decision thresholds for different demographic groups--provides superior robustness compared to synthetic data generation methods. Through extensive experiments, we show that group-specific thresholds achieve 1.5-4% higher balanced accuracy than SMOTE and CT-GAN augmented models while improving worst-group balanced accuracy. Unlike single-threshold approaches that apply one cutoff across all groups, our group-aware method optimizes the Pareto frontier between balanced accuracy and worst-group balanced accuracy, enabling fine-grained control over group-level performance. Critically, we find that applying group thresholds to synthetically augmented data yields minimal additional benefit, suggesting these approaches are fundamentally redundant. Our results span seven model families including linear, tree-based, instance-based, and boosting methods, confirming that group-aware threshold calibration offers a simpler, more interpretable, and more effective solution to class imbalance.
Graph Contrastive Learning versus Untrained Baselines: The Role of Dataset Size
Khanna, Smayan, Gökmen, Doruk Efe, Kondor, Risi, Vitelli, Vincenzo
Graph Contrastive Learning (GCL) has emerged as a leading paradigm for self-supervised learning on graphs, with strong performance reported on standardized datasets and growing applications ranging from genomics to drug discovery. We ask a basic question: does GCL actually outperform untrained baselines? We find that GCL's advantage depends strongly on dataset size and task difficulty. On standard datasets, untrained Graph Neural Networks (GNNs), simple multilayer perceptrons, and even handcrafted statistics can rival or exceed GCL. On the large molecular dataset ogbg-molhiv, we observe a crossover: GCL lags at small scales but pulls ahead beyond a few thousand graphs, though this gain eventually plateaus. On synthetic datasets, GCL accuracy approximately scales with the logarithm of the number of graphs and its performance gap (compared with untrained GNNs) varies with respect to task complexity. Moving forward, it is crucial to identify the role of dataset size in benchmarks and applications, as well as to design GCL algorithms that avoid performance plateaus.
Population-Scale Network Embeddings Expose Educational Divides in Network Structure Related to Right-Wing Populist Voting
Lüken, Malte, Garcia-Bernardo, Javier, Deb, Sreeparna, Hafner, Flavio, Khosla, Megha
Administrative registry data can be used to construct population-scale networks whose ties reflect shared social contexts between persons. With machine learning, such networks can be encoded into numerical representations -- embeddings -- that automatically capture individuals' position within the network. We created embeddings for all persons in the Dutch population from a population-scale network that represents five shared contexts: neighborhood, work, family, household, and school. To assess the informativeness of these embeddings, we used them to predict right-wing populist voting. Embeddings alone predicted right-wing populist voting above chance-level but performed worse than individual characteristics. Combining the best subset of embeddings with individual characteristics only slightly improved predictions. After transforming the embeddings to make their dimensions more sparse and orthogonal, we found that one embedding dimension was strongly associated with the outcome. Mapping this dimension back to the population network revealed differences in network structure related to right-wing populist voting between different school ties and achieved education levels. Our study contributes methodologically by demonstrating how population-scale network embeddings can be made interpretable, and substantively by linking structural network differences in education to right-wing populist voting.
Non-Linear Model-Based Sequential Decision-Making in Agriculture
Sequential decision-making is central to sustainable agricultural management and precision agriculture, where resource inputs must be optimized under uncertainty and over time. However, such decisions must often be made with limited observations, whereas classical bandit and reinforcement learning approaches typically rely on either linear or black-box reward models that may misrepresent domain knowledge or require large amounts of data. We propose a family of nonlinear, model-based bandit algorithms that embed domain-specific response curves directly into the exploration-exploitation loop. By coupling (i) principled uncertainty quantification with (ii) closed-form or rapidly computable profit optima, these algorithms achieve sublinear regret and near-optimal sample complexity while preserving interpretability. Theoretical analysis establishes regret and sample complexity bounds, and extensive simulations emulating real-world fertilizer-rate decisions show consistent improvements over both linear and nonparametric baselines (such as linear UCB and $k$-NN UCB) in the low-sample regime, under both well-specified and shape-compatible misspecified models. Because our approach leverages mechanistic insight rather than large data volumes, it is especially suited to resource-constrained settings, supporting sustainable, inclusive, and transparent sequential decision-making across agriculture, environmental management, and allied applications. This methodology directly contributes to SDG 2 (Zero Hunger) and SDG 12 (Responsible Consumption and Production) by enabling data-driven, less wasteful agricultural practices.
Variational Uncertainty Decomposition for In-Context Learning
Jayasekera, I. Shavindra, Si, Jacob, Chen, Wenlong, Valdettaro, Filippo, Faisal, A. Aldo, Li, Yingzhen
As large language models (LLMs) gain popularity in conducting prediction tasks in-context, understanding the sources of uncertainty in in-context learning becomes essential to ensuring reliability. The recent hypothesis of in-context learning performing predictive Bayesian inference opens the avenue for Bayesian uncertainty estimation, particularly for decomposing uncertainty into epistemic uncertainty due to lack of in-context data and aleatoric uncertainty inherent in the in-context prediction task. However, the decomposition idea remains under-explored due to the intractability of the latent parameter posterior from the underlying Bayesian model. In this work, we introduce a variational uncertainty decomposition framework for in-context learning without explicitly sampling from the latent parameter posterior, by optimising auxiliary queries as probes to obtain an upper bound to the aleatoric uncertainty of an LLM's in-context learning procedure, which also induces a lower bound to the epistemic uncertainty. Through experiments on synthetic and real-world tasks, we show quantitatively and qualitatively that the decomposed uncertainties obtained from our method exhibit desirable properties of epistemic and aleatoric uncertainty.
Protocol for Clustering 4DSTEM Data for Phase Differentiation in Glasses
Kumar, Mridul, Rakita, Yevgeny
Phase-change materials (PCMs) such as Ge-Sb-Te alloys are widely used in non-volatile memory applications due to their rapid and reversible switching between amorphous and crystalline states. However, their functional properties are strongly governed by nanoscale variations in composition and structure, which are challenging to resolve using conventional techniques. Here, we apply unsupervised machine learning to 4-dimensional scanning transmission electron microscopy (4D-STEM) data to identify compositional and structural heterogeneity in Ge-Sb-Te. After preprocessing and dimensionality reduction with principal component analysis (PCA), cluster validation was performed with t-SNE and UMAP, followed by k-means clustering optimized through silhouette scoring. Four distinct clusters were identified which were mapped back to the diffraction data. Elemental intensity histograms revealed chemical signatures change across clusters, oxygen and germanium enrichment in Cluster 1, tellurium in Cluster 2, antimony in Cluster 3, and germanium again in Cluster 4. Furthermore, averaged diffraction patterns from these clusters confirmed structural variations. Together, these findings demonstrate that clustering analysis can provide a powerful framework for correlating local chemical and structural features in PCMs, offering deeper insights into their intrinsic heterogeneity.