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01.
arXiv (CS.LG) 2026-06-12

Efficient Stochastic Optimisation via Sequential Monte Carlo

arXiv:2601.22003v2 Announce Type: replace-cross Abstract: The problem of optimising functions with intractable gradients frequently arises in machine learning and statistics, ranging from maximum marginal likelihood estimation procedures to fine-tuning of generative models. Stochastic approximation methods for this class of problems typically require inner sampling loops to obtain (biased) stochastic gradient estimates, which rapidly becomes computationally expensive. In this work, we develop sequential Monte Carlo (SMC) samplers for optimisation of functions with intractable gradients. Our approach replaces expensive inner sampling methods with efficient SMC approximations, which can result in significant computational gains. We establish convergence results for the basic recursions defined by our methodology which SMC samplers approximate. We demonstrate the effectiveness of our approach on the reward-tuning of energy-based models within various settings.

02.
medRxiv (Medicine) 2026-06-15

Evaluation of AI-Generated Synthetic Data for Clinical Research in Secondary Cardiovascular Prevention among Dyslipidemia Patients

Background: Access to high-quality clinical data is essential for advancing medical research and developing effective medical statistical and Artificial Intelligence models. However, privacy regulations and logistical barriers often hinder timely access to real-world data. Synthetic data offer a promising solution, preserving the statistical characteristics of original datasets while protecting patient privacy. Objectives: This study investigates the use of synthetic data for secondary cardiovascular prevention in patients with dyslipidemia, using two real-world datasets from Centro Cardiologico Monzino. Methods: Given the high dimensionality and limited sample size of the datasets, we employed a custom generative framework based on Large Language Models (LLMs). Pre-trained LLMs were fine-tuned on original clinical records to synthesize tabular data replicating source-data distributions. Fine-tuning was performed within the Centro Cardiologico Monzino's secure infrastructure to ensure data sovereignty. We evaluate clinical utility and privacy using fidelity and privacy metrics, identifying the optimal generative model and benchmarking against traditional anonymization methods. Results: Synthetic data achieved a superior trade-off than classically anonymized datasets. Real and synthetic datasets showed strong agreement, with significant distributional differences limited to few variables. Models trained on synthetic data replicated key associations from the original dataset, including therapy modification and creatine phosphokinase as predictors of SAMS, and pharmacological intensity as the main driver of LDL-C reduction. Conclusions: Results support the feasibility of using synthetic data as a proxy for real-world datasets in exploratory analyses and model development. Despite slight attenuation of some effect sizes, preserved clinical relationships reinforce the validity of synthetic data in medical research.

03.
medRxiv (Medicine) 2026-06-22

Paired plasma and EV-enriched plasma proteomics reveal nonredundant sepsis-associated host-response signatures in critical illness

Background: Plasma proteomics may identify host-response signatures in sepsis, but it is unclear whether extracellular vesicle (EV)-enriched plasma provides distinct or redundant information compared with plasma. We compared paired plasma and EV-enriched plasma proteomes in critically ill patients with sepsis and critically ill non-sepsis controls (CINS). Methods: In this prospective observational study, paired plasma and EV-enriched plasma samples were analyzed from 56 critically ill adults, including 40 patients with sepsis and 16 CINS patients. Protein abundance was quantified using liquid chromatography-tandem mass spectrometry. Analyses compared proteomic depth, protein overlap, global concordance between compartments, and differential protein abundance between CINS and sepsis. Exploratory Gene Ontology enrichment was performed as a supplementary analysis. Results: EV-enriched plasma expanded proteomic detection, identifying 2,476 filtered proteins compared with 506 in plasma. Only 386 proteins were detected in both compartments, while 2,090 were unique to EV-enriched plasma and 120 were unique to plasma. Among shared proteins, plasma and EV-enriched plasma showed modest global concordance across critically ill patients (Spearman coeff = 0.322, p = 9.19 x 10^-11), with similar findings in sepsis alone. Differential abundance analysis identified 11 sepsis-associated proteins in plasma and 22 in EV-enriched plasma. Only SAA1, SAA2, and IGFBP6 were significant in both compartments. Exploratory pathway analysis supported acute-phase and inflammatory enrichment in plasma sepsis-associated proteins, while EV-enriched signals were directionally plausible but did not meet prespecified FDR thresholds. Conclusion: Plasma and EV-enriched plasma proteomics capture related but nonredundant sepsis-associated host-response information in critically ill patients.

04.
arXiv (CS.AI) 2026-06-15

Actionable Interpretability Must Be Defined in Terms of Symmetries

arXiv:2601.12913v4 Announce Type: replace Abstract: This paper argues that interpretability research in Artificial Intelligence (AI) is fundamentally ill-posed as existing definitions of interpretability fail to describe how interpretability can be formally tested or designed for. We posit that actionable definitions of interpretability must be formulated in terms of *symmetries* that inform model design and lead to testable conditions. Under a probabilistic view, we hypothesise that four symmetries (inference equivariance, information invariance, concept-closure invariance, and structural invariance) suffice to (i) formalise interpretable models as a subclass of probabilistic models, (ii) yield a unified formulation of interpretable inference (e.g., alignment, interventions, and counterfactuals) as a form of Bayesian inversion, and (iii) provide a formal framework to verify compliance with safety standards and regulations.

05.
arXiv (CS.CL) 2026-06-12

SafeLLM: Extraction as a Hallucination-Resistant Alternative to Rewriting in Safety-Critical Settings

Large language models (LLMs) are increasingly used to access organisational documentation, including standard operating procedures (SOPs), HR policies and institutional guidelines. However, retrieval-augmented generation (RAG) systems that rely on free-form rewriting can introduce hallucinations and unstable trade-offs between completeness and conciseness, particularly in safety- and compliance-critical settings. Objectives: To evaluate extraction as a hallucination-resistant alternative to rewriting-based RAG and compare strategies that balance precision, recall and safety across document types and model scales. Methods: We compare multiple prompting strategies, including line-number-based source selection, extraction of relevant guideline sentences with explicit safety annotations, and a multi-stage pipeline that refines draft answers using supporting evidence from source guidelines. Experiments are conducted on documents of varying length and structure, including local NHS acute care and oncology guidelines and UK-wide NICE guidelines, using both frontier-scale and locally deployable models. Performance is assessed using automatic metrics and human expert evaluation of relevance and completeness. Results: Line-number selection achieves the strongest results, outperforming direct copying and safety-focused strategies across both large and small models while maintaining high term recall (up to 95%) and close alignment with source text. Safety-oriented approaches improve precision but introduce systematic omissions, while multi-stage filtering further amplifies this trade-off. Performance varies with document structure: line-based extraction excels in protocol-like content, whereas alternative strategies perform better on more verbose documents (up to 97% term recall).

06.
arXiv (quant-ph) 2026-06-16

Interaction and non-Hermiticity controlled transmission in extended Su-Schrieffer-Heeger models

arXiv:2606.15245v1 Announce Type: cross Abstract: We study the transport characteristics of an extended version of the Su-Schrieffer-Heeger (SSH) model with next-nearest-neighbor (NNN) interactions and non-Hermitian onsite energies. We observed that transport in such a system is significantly modified by the NNN interaction and the non-Hermitian terms. The transmission coefficient exhibits oscillatory behavior as the strength of the NNN interaction varies in a fixed-length chain. Moreover, the transmission coefficient also shows oscillation with system size for a fixed strength of the NNN interaction. We find that novel oscillatory behavior of the transmission coefficient, arising form the NNN interaction, is a unique feature of such a model and has not been reported previously. The presence of the non-Hermitian terms also enhances/reduces the transmission coefficient depending on the values of the other system parameters like intra-, inter- and NNN hopping. It appears from our study that both the NNN interaction and the non-Hermiticity introduce significant changes in the transport properties of the extended SSH chain, which are not observed in the standard Hermitian nearest-neighbour variant of the SSH model.

07.
medRxiv (Medicine) 2026-06-16

Physiological Aging of the Respiratory System (PARS): from development to application

Background: Aging has a critical role in lung changes and the outcome of lung disease. Several lung aging equations have been proposed to measure deviation from physiological aging of the respiratory system. In this study, we aimed to develop a single measure of accelerated lung aging and show its application as a measure of lung aging. Method: We used a pre-bronchodilator pulmonary function test (PFT) from NHANES adult participants recruited from 2007 to 2011. We applied Klemera-Dubal Method (KDM) to four PFT measurements, FEV1, FVC, FEF25-75, and PEF, to calculate a measure of lung biological aging. Physiological Aging of the Respiratory System (PARS) was calculated from the residual method vs. chronological age. We tested the construct validity of PARS by measuring its association with risk factors of lung health. The prognostic validity was measured using a survival analysis. Sampling weights were applied to all analyses. Results: In 14,123 adult participants, the mean (SD) of accelerated lung age (PARS) was 0 (8.2) years. Participants with a history of asthma and emphysema had 4- and 10-year higher PARS. Cigarette smoking, lower socioeconomic status, black race, higher serum cadmium, and lower serum selenium and magnesium were associated with higher PARS. During 116 months of follow-up, PARS was associated with a higher mortality (HR = 1.06, 95%CI: 1.05-1.07 per year). Females with higher PARS had a higher risk of death (P for interaction < 0.001). Results were consistent across different subgroups and sensitivity analyses. Conclusion: PARS is a noninvasive lung aging marker and can be applied as a single measure of lung accelerated aging in the adult population. Its strong construct and predictive validity support its future application among different populations with and without lung disease.

08.
arXiv (CS.CL) 2026-06-19

CATCH-ME if you RAG: a dataset of Contextually Annotated multi-Turn Counterspeech against Hate and Misinformation Exchanges

Online hate speech and misinformation frequently overlap, yet NLP research has mainly treated them in isolation. While LLMs represent a scalable solution for assisting humans in the generation of counterspeech for both threats, zero-shot models frequently generate repetitive and vague responses, underscoring the need for high-quality examples to steer model generation. However, existing counterspeech datasets against the overlap of hate and misinformation are scarce and limited to single-turn English dialogues, while real-life interactions span across multiple turns and languages. To bridge this gap, we introduce the first large-scale, expert-curated, multilingual dataset of dialogues tackling the intersection of hate and misinformation. To ensure factual grounding, the dialogues are also anchored in verified external knowledge (i.e., fact-checking articles and NGO reports) and include document- and chunk-level span annotations, making it directly applicable for RAG systems. Covering five languages and targeting hate directed at seven marginalized groups, this novel resource enables the training and evaluation of more persuasive, factually grounded counterspeech models.

09.
arXiv (CS.LG) 2026-06-16

STAR-NT: Spatiotemporal Acceleration of Real-Time Neural Transparency Rendering

arXiv:2606.16747v1 Announce Type: cross Abstract: Neural order-independent transparency delivers high-quality rendering of overlapping transparent surfaces, but its geometry passes and network input generation remain costly, particularly on mobile and legacy hardware. We present a spatiotemporal acceleration framework that exploits spatial and temporal coherence to reduce this overhead while preserving visual quality. Spatially, we use adaptive quadtree-based screen-space subdivision to scale geometry pass resolution according to local color variance. Temporally, selected frames reuse the previous transparency result through depth-based reprojection instead of full rendering. Together, these optimizations reduce rendering cost and integrate efficiently into existing real-time rendering pipelines.

10.
arXiv (CS.LG) 2026-06-12

Is Stochastic Gradient Descent Effective? A PDE Perspective on Machine Learning processes

arXiv:2501.08425v3 Announce Type: replace Abstract: In this paper we analyze the behaviour of the stochastic gradient descent (SGD), a widely used method in supervised learning for optimizing neural network weights via a minimization of non-convex loss functions. Since the pioneering work of E, Li and Tai (2017), the underlying structure of such processes can be understood via parabolic PDEs of Fokker-Planck type, which are at the core of our analysis. Even if Fokker-Planck equations have a long history and a extensive literature, almost nothing is known when the potential is non-convex or when the diffusion matrix is degenerate, and this is the main difficulty that we face in our analysis. We identify two different regimes: in the initial phase of SGD, the loss function drives the weights to concentrate around the nearest local minimum. We refer to this phase as the drift regime and we provide quantitative estimates on this concentration phenomenon. Next, we introduce the diffusion regime, where stochastic fluctuations help the learning process to escape suboptimal local minima. We analyze the Mean Exit Time (MET) and prove upper and lower bounds of the MET. Finally, we address the asymptotic convergence of SGD, for a non-convex cost function and a degenerate diffusion matrix, that do not allow to use the standard approaches, and require new techniques. For this purpose, we exploit two different methods: duality and entropy methods. We provide new results about the dynamics and effectiveness of SGD, offering a deep connection between stochastic optimization and PDE theory, and some answers and insights to basic questions in the Machine Learning processes: How long does SGD take to escape from a bad minimum? Do neural network parameters converge using SGD? How do parameters evolve in the first stage of training with SGD?

11.
bioRxiv (Bioinfo) 2026-06-18

Bioinf-Farma: supervised integration of epitope prediction and recombinant protein developability for automated vaccine candidate prioritization

Vaccine antigen discovery requires prioritizing protein candidates according to both immunogenic potential and recombinant expression feasibility. These properties are typically evaluated using separate computational tools, requiring researchers to integrate heterogeneous outputs through ad hoc workflows. Here, we present BIOINF-farma, a modular platform integrating epitope prediction and developability assessment for rational antigen selection within a unified environment. Candidates can be submitted as amino acid sequences or three-dimensional structures. When experimental structures are unavailable, BIOINF-farma automatically searches for models in AlphaFold DB or performs structure prediction using Boltz-2, ensuring a standardized structural representation for downstream analyses. Antigenicity is quantified by combining structure-based conformational epitope signals (MLCE/REBELOT-BEPPE) and sequence-based linear epitope propensity scores (BepiPred 3.0) into a protein-level Antigenicity Score, with a classification threshold optimized on a manually curated validation dataset. Developability is evaluated through two supervised Random Forest meta-learners that integrate three solubility predictors (DeepSoluE, SoluProt, Protein-Sol) and three thermal stability predictors (TemStaPro, ProLaTherm, BertThermo), whose outputs are combined into an Expression Efficiency Score (EES). By integrating complementary predictive signals, the meta-learning framework achieves greater accuracy and robustness than individual predictors while maintaining performance across a broad range of sequence identities. The Antigenicity Score effectively discriminates antigenic from non-antigenic proteins with a large effect size, whereas EES successfully distinguishes soluble from insoluble outcomes on an independent panel of recombinant proteins expressed in Escherichia coli. BIOINF-farma jointly assesses antigenicity and expression feasibility within a single framework. Its modular architecture facilitates the incorporation of future predictive methods, while its web-based interface makes the full pipeline accessible to users without programming expertise, supporting rapid candidate triage in vaccine research and emerging pathogen responses.

12.
arXiv (CS.CV) 2026-06-17

Contrastive Action-Image Pre-training for Visuomotor Control

Existing vision encoders for robotics face a fundamental bottleneck: robotic datasets lack the scale necessary for large-scale pre-training. Prior work circumvents this data scarcity by turning to internet-scale image and language data or egocentric human video. While these models show promise, neither paradigm learns from paired vision and action data, which downstream visuomotor control policies require. However, robot trajectories, the most direct source of this paired signal, are not available at pre-training scale, motivating us to extract action signals from abundant human video instead. To this end, we introduce CAIP (Contrastive Action-Image Pre-training), a vision encoder that treats human hand poses from large-scale egocentric video as a proxy for end-effector actions. By extracting 3D hand keypoints, a representation that aligns naturally with downstream robot action spaces, CAIP learns a unified action-image representation through a contrastive objective. Leveraging 32,041 hours of egocentric human video and only 88 hours of robotic manipulation data, CAIP outperforms state-of-the-art vision encoders including DINOv2, SigLIP, MVP, and R3M. Evaluated on a challenging real-world dexterous manipulation setup using Dexmate Vega and Sharpa Wave hands, CAIP yields performance gains of more than 30% on tasks involving folding, pouring, and fine-grained manipulation. Our results show that our method of contrastive action-centric pre-training yields a scalable path to achieving robust visual representations better suited for physical interaction.

13.
medRxiv (Medicine) 2026-06-22

Toward less intrusive pubertal assessment: longitudinal evaluation of tanner and non-tanner metrics in East African adolescents

Background: Accurate pubertal assessment is essential in pediatric endocrinology and adolescent health research. While Tanner staging remains the gold standard, its subjective nature and invasive genital examination limit feasibility and acceptability, especially in longitudinal studies and culturally sensitive settings. This study evaluated less intrusive pubertal assessment combinations that maintain discriminative accuracy. Methods: We conducted a longitudinal study among 200 uncircumcised, sexually naive males aged 15-17 years in Southwestern Uganda, with quarterly follow-up over three years. Clinicians assessed Tanner staging metrics (pubic hair, testicular volume, penile length, scrotal color), axillary hair, and serum testosterone. Markov transition models estimated Tanner stage progression. Ordinal logistic regression and area under the receiver operating characteristic curve (AUC) analyses quantified discriminative performance of individual and combined metrics. Results: At baseline, participants were distributed across Tanner stages II (6.0%), III (13.5%), IV (55.0%), and V (25.5%). Among individual metrics, pubic hair distribution best predicted overall Tanner stage (AUC=0.867), while penile length was least predictive (AUC=0.833). The full four-metric Tanner model achieved high discrimination (AUC=0.993). However, a less intrusive combination of pubic hair and scrotal color achieved comparable discrimination (AUC=0.942), improving to AUC=0.953 with axillary hair and age. Markov modeling demonstrated frequent bidirectional transitions between Tanner stages IV and V, reflecting variability in longitudinal staging. Conclusions: A minimally intrusive assessment combining pubic hair, scrotal color, axillary hair, and age reliably predicts pubertal stage, offering an acceptable alternative to traditional Tanner staging for research and surveillance contexts where genital manipulation is impractical or unethical.

14.
bioRxiv (Bioinfo) 2026-06-18

Benchmarking attention-based methods for vision transformers' interpretability in retinal fundus imaging

Deep learning models based on Vision Transformers (ViTs) have shown strong performance in retinal fundus imaging, but their interpretability remains poorly understood. In particular, attention-based attribution methods are widely used to explain ViT predictions, despite limited evaluation of their faithfulness and biological relevance in medical imaging. Here, we systematically benchmark four attention-based interpretability methods for RETFound, a retinal ViT-based foundation model, that we previously fine-tuned to predict 17 retinal vascular phenotypes from UK Biobank fundus images1. We compare raw attention, attention rollout, gradient-weighted attention rollout, and Chefer's hybrid relevance-based method using both qualitative visualisation and quantitative evaluation frameworks. To assess attribution faithfulness, we perform perturbation-based deletion and insertion experiments, quantifying changes in model predictions as highly attended image regions are progressively removed or restored. To evaluate biological specificity, we run structure-aware analyses combining attribution maps with vessel segmentation and artery-vein labels through the Relative ratio of Attention Intensity (RAI) metric. Across models, attribution maps differed substantially depending on the selected interpretability method, highlighting the need for rigorous quantitative evaluation. Among the evaluated approaches, gradient-weighted attention rollout consistently achieved the strongest perturbation performance and produced attribution maps most closely aligned with the anatomical definition of the predicted retinal traits. Furthermore, vessel-type specific models systematically concentrate attention on the corresponding vascular structures despite being trained using only a single scalar value per image as supervision. These findings demonstrate that attention-based attribution methods capture biologically meaningful vascular representations, while also revealing method-dependent variability in attribution behaviour. This work provides a quantitative framework for evaluating interpretability methods in medical imaging with annotated segmentation and contributes toward more transparent and biologically grounded medical AI systems.

15.
arXiv (CS.LG) 2026-06-16

Repeated Bilateral Trade: The Quest for Fairness

arXiv:2606.15369v1 Announce Type: new Abstract: We study repeated bilateral trade from a fairness perspective. At each round, a fresh seller-buyer pair arrives, and the platform posts a price before observing the traders' valuations. Trade occurs only if both agents accept the price. Rather than maximizing only the gain from trade, we consider platforms that seek balanced divisions of the generated surplus. We show that natural fairness desiderata lead to a one-parameter Rawls-to-Nash family of fair-gain objectives, obtained by aggregating the seller's and buyer's net gains through nonpositive Hölder means. Unlike the standard gain-from-trade objective and the Rawlsian fair-gain objective studied in prior work, our proposed objectives induce a new statistical structure in which expected rewards are recovered from threshold feedback through a two-dimensional singular-kernel integral identity. This leads to a nonstandard pure-exploration problem whose natural estimators are rectangular double sums with row-column dependence and singular weights. Assuming independent i.i.d. seller and buyer valuation sequences with arbitrary unknown marginals, we characterize the optimal learning rates for the whole Rawls-to-Nash family of fair-gain objectives, giving matching fixed-confidence sample-complexity and regret bounds up to polylogarithmic factors.

16.
arXiv (CS.LG) 2026-06-16

Machine learning enables roughness-driven inverse design of milling processes

arXiv:2606.16032v1 Announce Type: cross Abstract: Interest in applying data-driven approaches in manufacturing has grown significantly, particularly for mapping complex, high-dimensional relationships. The milling process is one area where predictive models can link influential parameters to surface roughness metrics prior to in situ operations. While this approach offers clear advantages, it faces challenges due to limited datasets and robustness issues in inverse design paradigms. To address these challenges, this paper proposes a machine learning (ML)-based framework for the inverse design of the surface milling process, with a focus on surface roughness as the design objective. The framework employs forward training of two ML models, a deep neural network (DNN) and a random forest (RF) ensemble, both developed using a high-fidelity synthetic dataset generated from a computational simulation framework. These trained models are integrated into a Bayesian optimization (BO) procedure to overcome the multiplicity problem arising from the many-to-one mapping inherent in the dataset. The approach identifies top-performing milling process configurations, considering both process and tool parameters, and presents them from the full solution space. The models achieve average relative errors below 5% when compared to reference results, thereby demonstrating the robustness and reliability of the proposed methodology.

17.
arXiv (CS.AI) 2026-06-16

Graphical-Probabilistic Modeling of Generative Flows in LLM-Native Software Systems

arXiv:2606.15943v1 Announce Type: cross Abstract: Engineering LLM-native software remains a challenging and immature field. Current practice is largely exploratory, relying on experimentation and heuristic techniques such as prompting and context engineering. These, however, are low-level and lack the principled structure needed to support design-level reasoning or analysis. In contrast, traditional software engineering leverages modularity and abstraction to communicate and analyze system behavior. To bring similar rigor to LLM-native development, we propose methods for documenting generative flows and for stating properties of LLM-based software designs. Such methods must account for the stochastic, prompt-dependent behavior of large language models while remaining expressive enough to capture emergent phenomena. Our initial approach is based on graphical probabilistic models, tailored to capture phenomena characteristic of LLM-native systems. This framework – what we term Generation Networks – aims to provide a foundation for principled reasoning about generative interactions and system-level properties in LLM-centric software architectures.

18.
arXiv (CS.LG) 2026-06-11

Last-Iterate Convergence of Optimistic Multiplicative Weight Update

arXiv:2606.11773v1 Announce Type: cross Abstract: Optimistic Gradient Descent Ascent (OGDA) and Optimistic Multiplicative-Weights Update (OMWU) are two very popular algorithms to solve convex/concave saddle-point problems, where OMWU is the non-Euclidean, entropic version of OGDA. It is known since the '80s that the last iterate of OGDA asymptotically converges to a saddle point in smooth problems. On the other hand, it is unknown if OMWU has the same property. In this paper, I show that OMWU converges asymptotically for smooth convex-concave saddle-point problems, with a small enough constant learning rate. The result does not require uniqueness, strict complementarity, an error bound, or initialization near a solution. The main new ingredient is a boundary argument showing that every cluster point satisfies the inactive-coordinate KKT inequalities. The boundary argument was discovered with assistance from ChatGPT and is documented in the appendix.

19.
arXiv (quant-ph) 2026-06-19

Applications of quantum annealing to magnetic dipole hyperfine structure constants: First results beyond energies for atoms

arXiv:2606.20166v1 Announce Type: new Abstract: We report the first results of the magnetic dipole hyperfine structure (HFS) constants of neutral $\mathrm{Li}$, Li-like $\mathrm{Be}$, neutral $\mathrm{Na}$, and Na-like $\mathrm{Mg}$ using a modified version of the Quantum Annealer Eigensolver (QAE) algorithm on D-Wave's quantum hardware. The results are benchmarked against relativistic configuration interaction with multiconfiguration Dirac Hartree-Fock (MCDHF) calculations using the General-purpose Relativistic Atomic Structure Package (GRASP), and simulated annealing. In our modified QAE, a zooming-and-sigma-annealing approach with a floating-point encoding scheme is adopted to estimate the ground-state eigenvalue and eigenvector of the relativistic Dirac-Coulomb Hamiltonian matrices ($H_{\mathrm{DC}}$) constructed from 11 or fewer configuration state functions (CSFs). For calculations with extended correlation orbital sets, we applied a CSF truncation scheme, retaining only CSFs (up to 12) that make significant contributions to the ground-state wavefunction. Our modified QAE precision is kept limited to three decimal places (up to 10 qubits). Hardware demonstrations on the D-Wave quantum processing unit (QPU) yielded results that were completely consistent with GRASP (at the chosen precision) in determining the magnetic dipole HFS constants, with accuracy varying across systems and $H_{\mathrm{DC}}$ matrix dimensions.

20.
arXiv (CS.LG) 2026-06-17

Decision-Driven Geosteering Under Uncertainty: A Unified Framework for Sequential Decision Optimization

arXiv:2606.17331v1 Announce Type: new Abstract: Geosteering requires navigating a well trajectory through an unknown geological configuration, while sequentially updating decisions based on indirect measurements acquired during drilling. This work presents an uncertainty-aware geosteering framework that tightly integrates particle filtering for probabilistic subsurface interpretation with value-based reinforcement learning for sequential decision-making. Geological uncertainty ahead of the drill bit is represented explicitly through a particle filter (PF), enabling belief-informed control rather than deterministic trajectory correction. The framework couples PF belief updates with belief-informed decision policies and evaluates three decision-making options that operate under identical uncertainty representations: an interpretable Approximate Dynamic Programming (ADP) scheme, a Deep Q-learning baseline, and a Dual Deep Reinforcement Learning (Dual DRL) architecture trained with a target Q-network scheme for stability, using a dueling (value/advantage) decomposition for Q-value parameterization. Beyond final placement performance, we assess policy behavior using stability-oriented metrics that quantify steering smoothness over time, providing additional operational insight into how decision policies respond as uncertainty evolves. The framework is integrated with an API for validation within an industrial geosteering simulator under realistic measurement noise and drilling constraints. Using identical geological realizations, operational limits, and reward definitions across methods, the experiments provide a controlled and high-fidelity evaluation of how alternative decision policies behave throughout the drilling process, rather than evaluating performance solely from the final well trajectory.

21.
medRxiv (Medicine) 2026-06-15

Using wastewater surveillance to explore community-level dietary intake in sewered and non-sewered sanitation systems in Malawi, Africa

Wastewater can be used to measure biomarkers that reflect population-level dietary intake and diversity; however, how this approach may apply in a low-income country remains a knowledge gap. This study aims to evaluate whether select dietary-related metabolites can be detected in wastewater and environmental surveillance (WES) samples from both sewered and non-sewered sanitation systems in Malawi, Africa. Fourteen WES samples were collected and analyzed from two university campuses in Mzuzu and Thyolo, Malawi. Four targets were analyzed: N-methyl-2-pyridone-5-carboxamide (2PY; a biomarker of vitamin B3), 4-pyridoxic acid (4-PA; a biomarker of vitamin B6), as well as enterodiol and enterolactone (biomarkers of dietary fiber and polyphenol consumption). An 18-question survey, paired spatiotemporally with the WES measurements, assessed self-reported daily dietary intake, food insecurity, and nutrient deficiency symptoms among 500 respondents. Among the 14 WES samples, 2PY, 4-PA, and enterolactone were detected, while enterodiol was not detected above the method limit (

22.
arXiv (CS.LG) 2026-06-18

TimeLAVA: Learning-Agnostic Data Valuation for Time Series

arXiv:2606.18729v1 Announce Type: cross Abstract: Data valuation quantifies the intrinsic quality of individual samples to enable principled data curation, quality control, and robust learning. For time series in critical domains such as healthcare, finance, and industrial monitoring, effective valuation methods are essential yet fundamentally lacking. Existing approaches are either model-dependent, limiting their generalizability, or designed for i.i.d. data and thus fail to capture temporal dependencies, multi-scale patterns, and non-stationary dynamics inherent to sequential data. We introduce TimeLAVA, a learning-agnostic framework that values temporal segments by their marginal contribution to minimizing distributional discrepancy between evaluated and reference data. At its core is a novel Selective Wavelet-based Wasserstein discrepancy combining multi-scale wavelet transforms for temporal localization with unbalanced optimal transport for robustness to distributional shifts. Segment values are efficiently computed via sensitivity analysis without requiring model training and aggregated into point-wise scores. We provide theoretical guarantees linking valuation to model-agnostic generalization and prove bounded sensitivity to outlier contamination. Extensive experiments across anomaly detection, data pruning, and label noise detection demonstrate that TimeLAVA produces significantly more informative value scores than existing methods on diverse real-world datasets.

23.
arXiv (quant-ph) 2026-06-11

Dissociative recombination and ion-pair formation in $\mathrm{HeH^+}$ isotopologues: A time-dependent wave-packet study including rotational coupling

arXiv:2606.11352v1 Announce Type: cross Abstract: We present a comprehensive theoretical investigation of dissociative recombination (DR) and resonant ion-pair (RIP) formation in $\mathrm{HeH^+}$ isotopologues using time-dependent wave-packet propagation methods. Nuclear dynamics are treated on a set of 23 coupled electronic states, including $^2\Sigma$, $^2\Pi$, and $^2\Delta$ symmetries, in both adiabatic and strictly diabatic representations, with rotational couplings explicitly included. Reaction cross sections are computed over collision energies ranging from 0 to 50 eV. The results reveal that inclusion of a large manifold of resonant states and rotational couplings significantly enhances the DR cross section relative to earlier theoretical studies. In the diabatic representation, $^2\Sigma$ states dominate the recombination dynamics, while in the adiabatic representation, $^2\Pi$ and $^2\Delta$ states contribute significantly at low collision energies. For RIP formation, two different diabatization schemes yield systematically larger cross sections than previous models, highlighting the sensitivity of ion-pair production to electronic coupling structure. Isotopic effects are examined, showing a clear inverse dependence of cross section magnitude on reduced mass. The present results underscore the importance of multi-state coupling and nonadiabatic effects in accurately describing electron-molecule collision processes in primordial and astrophysical plasmas.

24.
bioRxiv (Bioinfo) 2026-06-12

PeptiDIA: A Machine Learning Framework for Enhanced Peptide Identification in Fast-Gradient Data-Independent Acquisition Proteomics

Data-independent acquisition (DIA) mass spectrometry has become increasingly prevalent in proteomics as advances in instrumentation, chromatography, and computational analysis have enabled robust proteome identification across complex biological samples. However, analytical depth achieved with fast chromatographic gradients remains lower than that obtained using long-gradients, reflecting a throughput-depth trade-off. Here, we present PeptiDIA, a machine learning framework that enhances peptide identification in fast-gradient DIA data by leveraging paired fast and long-gradient acquisitions from identical samples. PeptiDIA processes DIA-NN outputs generated at relaxed false discovery rate thresholds to obtain expanded candidate peptide pools and trains gradient-boosted decision tree models using long-gradient identifications as reference labels. The model integrates DIA-NN features with engineered peptide descriptors and applies isotonic regression to calibrate probabilities, enabling controlled peptide recovery relative to the long-gradient reference. Applied to human and murine datasets spanning six tissues acquired on an Orbitrap Exploris 480, PeptiDIA increased peptide identifications by 25-34% at 1% target reference-discordance rate (RDR) and increased the number of protein groups containing at least one rescued peptide by 15-17%. Overall, PeptiDIA improves the identification depth of fast-gradient DIA-NN workflows without altering acquisition strategies. The framework is available as a web application and command-line tool at https://github.com/Jordano700/PeptiDIA.

25.
arXiv (CS.CL) 2026-06-15

Multimodal Speaker Identification in Classroom Environments

Automated analysis of K-12 classroom dynamics faces challenges due to background noise and variable child speech, often confounding acoustic-only models. This study evaluates a multimodal speaker identification framework anchoring acoustic embeddings with LLM-derived semantic context. Using a subset of the EDSI dataset (8 math classrooms, N = 2,801 utterances), we found an acoustic baseline (ECAPA-TDNN) achieved only 39.0% accuracy. By integrating transcript-based "contextual anchoring" into a gradient boosting classifier, our multimodal approach raised student identification to 50.3%. Performance also improved for utterances over 5 seconds, reaching 76.9% accuracy (vs. 64.9% baseline) with a 90.9% Top-3 accuracy. Additionally, the model distinguished teacher vs. student roles with 99.3% accuracy. This approach advances the feasibility of automated feedback systems capable of considering individual student participation, a crucial step for supporting equitable instruction at scale.