Screening

Unmanned aerial vehicle (UAV) object detection requires compact detectors that retain small-object details under onboard computation and memory constraints. Repeated downsampling inlightweight networks weakens shallow spatial information, while manually adding attention orfusion modules may increase cost without stable gains. This study analyzes YOLOX-Nano underedge-deployment constraints by combining a P2 high-resolution detection branch with a quantum-inspired evolutionary algorithm (QIEA) for lightweight structure screening. The search space isdefined by lightweight priority and task specificity, and the evaluation jointly considers accuracy,floating-point operations (FLOPs), latency, memory consumption, and recall. On VisDrone, theP2 branch increases APamall by 31.10% over the YOLOX-Nano baseline. Compared with NanoDet-Plus with similar model size, YOLOX-Nano+-P2 improves APs0.ss by 17.5% and APamal by 44.9%.The QIEA-selected candidate obtains the highest Recallso, but +P2 remains the strongest AP-oriented variant after full training. Full 100-epoch verification of Random-best, GA-best, andSA/QUBO-best candidates further shows that proxy rankings do not necessarily transfer to finalAPse9s. These results support using P2 as the main small-object enhancement path and QIEA as alightweight tool for candidate screening and accuracy-cost analysis. The source code, configurationfiles, diagnostic scripts, and summarized results are available at https://github.com/Ming23233/UAV-QIEA-Edge-Detection

We study a stochastic multi-armed bandit problem in which the set of available arms expands over time. This setting arises in sequential experimentation when new actions or treatments become available during an ongoing study, making regret against a single best arm in hindsight inappropriate. We instead evaluate performance relative to the best arm currently available, leading to a dynamic-regret criterion for arriving-arm environments. To address the resulting challenges of arrival information discrepancy (AID) and a drifting benchmark (DB), we propose UCB for Arriving Arms (UCB-AA), an elimination-based procedure with an aiding preliminary screening step for newly arrived arms before full competition with incumbent arms. We show that UCB-AA attains regret bounds that depend explicitly on the arrival process, achieves sublinear dynamic regret under regularity conditions on gap evolution, and admits an online extension for unknown horizons. Simulation results show that UCB-AA reduces wasted pulls and maintains a smaller active arm set while preserving competitive regret performance.

Acute asthma risk assessment requires rapid interpretation of respiratory sounds, oxygenation, airflow limitation, speech ability, work of breathing, mental status, and response to reliever therapy. Conventional audio-only classifiers can detect wheeze-like patterns but often lack transparent clinical reasoning and safe escalation logic. This paper presents AeroSpectra Sentinel, a client-side research prototype and decision-support workflow that combines short-time Fourier transform (STFT) respiratory sound analysis, lightweight machine-learning screening, clinical feature fusion, and a five-stage large language model (LLM) prompt-chaining process. The workflow separates signal acquisition, preprocessing, acoustic feature extraction, ML screening, clinical guardrails, and FHIR-ready reporting. We evaluated the audio screening component on a public respiratory sound dataset containing 1,211 WAV recordings from five labels. Using a stratified subset of 584 recordings, a random forest achieved 91.10% binary accuracy and 78.69% F1-score for asthma-vs-non-asthma screening, while a feature-based multilayer perceptron achieved 89.73% accuracy and 78.26% F1-score. A compact log-spectrogram CNN achieved 73.29% accuracy and 55.17% F1-score. Multiclass classification achieved 77.40% accuracy and 77.23% macro-F1. To evaluate the LLM workflow, we conducted a scenario-based audit on 40 simulated clinical vignettes comparing one-shot prompting, prompt chaining, prompt chaining with guardrails, and prompt chaining with guardrails plus FHIR schema validation. The guardrail-plus-schema variant achieved the strongest simulated safety and documentation consistency. AeroSpectra Sentinel is intended as a research prototype, not as a diagnostic medical device or clinically validated risk-assessment product.

Raw numerical datasets remain less systematically examined in integrity screening than images, plagiarism, or summary-statistic inconsistencies. We developed the Fabrication-risk Digit Randomness Screening model (FDRS), a statistical and machine-learning framework for detecting non-random digit-pattern irregularities in numerical research data. FDRS integrates single- and joint-decimal-digit tests, Cramer's V, entropy metrics, Kullback-Leibler divergence, digit-preference indices, progressive subsampling, and semi-supervised risk scoring. It was evaluated using an instrument-derived enzymatic absorbance dataset (RawData, n=253) and a blinded manually simulated irregular dataset (ErrData, n=255). RawData showed no significant deviation in single third-decimal-digit analysis, whereas ErrData showed a significant deviation. In joint third-fourth decimal digit analysis, ErrData showed higher Cramer's V, lower normalized entropy, higher KL divergence, and a more persistent progressive-subsampling deviation signal. In internal validation, Elastic-net Logistic Regression achieved the highest AUC (0.98395) and lowest Brier score (0.048439), while Random Forest achieved the highest accuracy (0.926667) and balanced accuracy (0.935). RawData received a low ensemble risk score of 0.124627 and was classified as Grade 0; ErrData received a score of 0.740760 and was classified as Grade 3. External real-world benchmarks supported graded risk stratification: three datasets without identified public post-publication concerns were classified as Grade 0 or 1, whereas two datasets from publicly questioned or institutionally handled articles were classified as Grade 2 or 3. FDRS can prioritize raw numerical datasets for further review by integrating interpretable statistical and machine-learning features. It is an auxiliary digit-structure screening tool, not standalone evidence of fabrication or misconduct.

We test whether a single screen-and-ablate recipe -- identify attention-head circuits by task-pattern selectivity, then verify by causal ablation against a matched-random null -- produces consistent mechanistic claims across model families. The recipe ports across pipelines; the specific circuit it identifies does not. Across four composed tasks (indirect-object identification, greater-than, successor sequences, variable binding) and three 1B-class language models from distinct training pipelines (Pythia 1B / Pile / dense; OLMo 1B / DCLM / dense; OLMoE 1B-7B / DCLM / mixture-of-experts), we run a unified protocol with the matched-random null sampled across ten seeds per cell. The resulting 12 (task, model) cells contain no two that share the same primary causal screen at comparable effect size: the same task, with the same behavioral capability, is implemented through different attention-pattern types across models. We introduce a five-category screen-outcome taxonomy -- primary cause, secondary cause, correlate, interferer, null -- with quantitative thresholds, and show that all five outcomes appear in the panel. We propose a falsifiable hypothesis: the MoE model in our panel builds composed-task circuits on top of a foundational previous-token positional substrate (the prev-token-circuit ablation is the strongest causal screen on 3 of 4 tasks for OLMoE 1B-7B), with the IOI exception consistent with IOI being a final-position name-copying task whose structure directly probes a different pattern. The hypothesis comes with explicit predictions for other MoE language models. We frame the methodology honestly: the spectral participation-ratio signal from the companion methodology paper is a general indicator of specialized computation; what makes a finding task-specific is the task-pattern screen plus a per-model causal verification.

Accurate Autism Spectrum Disorder (ASD) screening for school-age children is crucial to identify cases that may have been missed earlier and to enable timely interventions supporting social, cognitive, and academic development. Current ASD screening relies on subjective assessments and 2D analysis methods that fail to capture spatial displacement patterns characteristic of ASD behaviors. In this study, a novel 3D temporal analysis framework is presented, built on top of DECA (Detailed Expression Capture and Animation), a 3D modeling framework, to extract comprehensive head pose parameters (including translational components $T_x, T_y, T_z$) and facial expressions independent of pose variations. LSTM and GRU-based temporal classifiers were trained on the extracted 3D features from video data collected from 39 participants (19 ASD, 20 TD) aged 7-12 years during Virtual Reality-Continuous Performance Test tasks. The GRU-based models demonstrated superior performance, with 3D head pose features achieving 83.9% accuracy and 3D facial features reaching 81.4% accuracy, outperforming 2D baseline approaches by 10.7% and 7.5%, respectively. Furthermore, multimodal fusion of 3D head pose and facial features with PCA-based dimensionality reduction achieved the highest accuracy of 84.6%, outperforming unimodal approaches. This work establishes a foundation for objective, automated screening tools addressing current diagnostic limitations in ASD identification for school-age populations.

The deep neural network is a widely used framework in machine learning that has been widely applied in various fields. However, deep neural networks often involve a large number of parameters and inputs, many of which may be irrelevant to the goal or true output. These parameters and input variables not only increase computational complexity, but also contribute to additional computational cost. One solution to this problem is knockoff methods, which have proven successful in controlling false discovery rates in high-dimensional regression. Building on the knockoff methods and using the regularised neural network, this paper proposes three variable screening methods under the condition of controlling false discovery rates: one layer filter, multiple layers filter, and variable weight aggregation filter. In comparison with existing algorithms, we find that our algorithms show satisfactory performance.

Modeling interactions among multimodal, high-dimensional data is intrinsically challenging due to ultra-high dimensionality and complex dependence structure with high level noise. Screening methods are effective for reducing dimensionality, but most existing approaches shrink only the predictor space while retaining all outcomes. In cross-modal analyses, different outcomes often select different predictor subsets, so the union remains large and the response dimension is unchanged, limiting the practical benefit of screening. This gives rise to heavy computational burdens and poor interpretability. To address these limitations, we propose a new screening framework, Graph Independence Dual Screening (GIDS), which simultaneously reduces the dimensionality of response variables and predictors. We design computationally efficient algorithms that facilitate downstream selection procedures, improving accuracy and scalability, and establish supporting theoretical results. Extensive simulation studies demonstrate that GIDS outperforms existing methods that screen only predictors. To illustrate its utility, we applied GIDS to the Alzheimer's Disease Neuroimaging Initiative (ADNI) dataset, analyzing interactions between genome-wide 865,353 DNA methylation and 49,386 transcriptomic variables. GIDS reduced the feature space to approximately 9,000 CpGs and 2,000 transcripts, uncovering blockwise interaction structures: clusters of CpG sites and gene transcripts with strong associations. These findings not only improve computational tractability but also yield interpretable biological insights, highlighting coordinated regulatory mechanisms underlying Alzheimer's disease.

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

Non-alcoholic fatty liver disease (NAFLD) affects roughly 25% of global adults, posing substantial hepatic and cardiovascular risks. Yet, population-level screening tools remain inadequate. We present Method, a machine-learning framework for NAFLD risk prediction coupling gradient-boosted decision trees with conformal prediction to yield calibrated, distribution-free coverage guarantees on individual risk estimates. It integrates a mutual-information-based stability selection procedure to identify a compact, clinically interpretable feature subset via bootstrap resampling, constructing prediction sets whose marginal coverage provably exceeds a user-specified confidence level. We evaluated Method on a multicenter cohort from Guangzhou, China (primary n=2,187; external validation n=412) using 78 candidate features across demographics, metabolic biomarkers, and lifestyle factors. Method achieves an AUROC of 0.912 internally and 0.891 externally, outperforming deep neural networks, TabNet, support vector machines, and logistic regression. Conformal prediction sets achieve 91.3% empirical coverage at the 90% nominal level. A three-tier risk stratification derived from these scores separates the population into distinct groups, with the high-risk subgroup showing a 12-month progression rate 4.7 times that of the low-risk tier. The selected features -- notably waist circumference, ALT, GGT, triglycerides, fasting glucose, and BMI -- align with established metabolic risk factors, providing biological plausibility.

Phishing attacks remain a major cybersecurity threat, exploiting deceptive URLs to steal sensitive user information. Traditional blacklist and rule-based detection approaches are reactive and often fail to identify newly emerging phishing URLs. This paper proposes a lightweight hybrid framework for real-time phishing URL detection that combines blacklist-based screening with a Multi-Layer Perceptron (MLP) classifier operating solely on structural URL features. The framework extracts 16 URL-derived features capturing structural, domain-based, and security-related characteristics without requiring webpage content access, third-party APIs, or visual rendering, making it computationally efficient for real-time deployment. The system was trained and evaluated on the PhiUSIIL phishing dataset containing 235,795 labelled URLs. Experimental results show that the proposed MLP achieved 99.24% accuracy, 98.74% precision, 99.95% recall, 99.34% F1-score, and 99.65% ROC-AUC, outperforming Random Forest, Logistic Regression, XGBoost, LightGBM, and CatBoost under the same evaluation setting. The hybrid architecture achieved an average inference latency of 1.2 ms per URL and a peak throughput of 4,200 URLs per second under concurrent processing. A functional desktop application prototype, CyberGuard, further demonstrates deployment viability. The results indicate that the proposed framework provides an accurate and computationally efficient solution for real-time phishing URL detection in resource-constrained environments.

Earlier detection of pancreatic cancer is key to enabling wider access to curative treatment and reducing cancer deaths; however, screening is presently not viable. Latent indicators of pathology are evident in an individual's disease and blood test trajectories and may predict the development of pancreatic cancer. Longitudinal sequences of coded diagnoses and blood test values accrued by patients throughout their clinical interactions were used to train a custom Transformer-based neural network with a multi-head attention mechanism to predict risk of pancreatic cancer with a multi-year lead time and risk-stratify populations for targeted screening. The cohort comprised 6,017 adults with pancreatic cancer and 177,081 controls (overall median age 75, 45% female) with median 12 years (interquartile range 6.9-16.2) of medical history prior to pancreatic cancer diagnosis. External validation via leave-one-site-out, out-of-sample testing predicting pancreatic cancer 1-, 2-, and 3-years prior to diagnosis demonstrated mean area under the receiver operating characteristic of 0.837 (95% confidence interval 0.827-0.848), 0.797 (95% confidence interval 0.782-0.813), and 0.760 (95% confidence interval 0.745-0.776), respectively. Estimated pancreatic cancer risks were well-calibrated (calibration plot slope 1.08, intercept of -0.077; Brier score 0.025), and a Bayesian population pancreatic cancer prevalence update allows estimated cancer risk outputs to be transportable across settings. At testing, a screening threshold of >3.3% risk of pancreatic cancer in 1-year offered a diagnostic odds ratio of 18.2. Our work therefore lays the foundation for a first population-level digital enrichment tool to widen access to curative-intent management of pancreatic cancer.

Text-to-speech (TTS) evaluation for low-resource non-Latin-script languages can fail when it relies on a single ASR round-trip word error rate (WER). A system may produce no audio, speak a neighbouring language, preserve target script text only in an ASR transcript, or sound unnatural to native listeners. We introduce INSV (Intelligibility, Naturalness, Script fidelity, and Verification), a reporting framework that separates these cases. This paper reports INSV-A, the automated screening subset: synthesis completion, ASR WER/CER, transcript Script Fidelity Rate, and audio language identification. Native MOS and phonetic annotation are specified but not claimed in this release. We instantiate INSV-A as PashtoTTS-Bench, a dated benchmark for Pashto TTS. The April-May 2026 run evaluates Edge GulNawaz, Edge Latifa, OmniVoice clone, OmniVoice auto, and an Urdu negative control on 200 FLEURS and 200 filtered Common Voice 24 prompts. Under the independent omniASR_CTC_300M_v2, OmniVoice auto has the lowest WER (24.1% FLEURS, 27.4% CV24), followed by Edge GulNawaz (32.8%, 39.5%), Edge Latifa (35.6%, 47.7%), and OmniVoice clone (45.4%, 34.8%). WER below the natural-speech baseline reflects clean synthetic audio and should not be read as better than native speech. Whisper Large V3 returns 0.0% Pashto labels on checked Pashto TTS audio, while MMS-LID-4017 and SpeechBrain VoxLingua107 separate Pashto outputs from the Urdu control. The release provides provider metadata, per-sentence scores, LID audits, failure logs, and scripts for adding systems.

Modern deep learning offers powerful tools for automated retinal screening, but it remains unclear how different visual model families compare in realistic multi-disease settings and under domain shift. In this work, we benchmark twelve architectures across four model families: convolutional neural networks, vision transformers, hybrid CNN-transformer backbones, and vision-language models, using the Retinal Fundus Multi-disease Image Dataset (RFMiD). We evaluate two tasks: binary screening for any retinal disease and multi-label classification across 28 disease classes. Using standardized training, calibration, and evaluation protocols, we report AUC, F1, precision, recall, and sensitivity at a clinically relevant operating point with specificity near 80%. On RFMiD, all architectures perform well on binary screening, with AUC above 84%, but attention-based models perform best. SwinTiny and the hybrid CoAtNet0 and MaxViTTiny models achieve the strongest binary screening results and improve macro and micro F1 in the multi-label setting. Vision-language models, including CLIP ViT-B/16 and SigLIP-Base384, are competitive with CNN baselines but do not surpass the best transformer and hybrid backbones. In external validation on Messidor-2 for referable diabetic retinopathy, AUC ranges from 66.8% to 84.7%, with hybrid and transformer models again showing strong performance. These results provide a reproducible reference for model selection in multi-disease retinal screening and guide future automated screening tools for clinical deployment.

Lipid nanoparticles (LNPs) are among the most clinically mature platforms for nucleic acid delivery, yet designing lipids that are both effective and biologically safe remains a major bottleneck. In practical screening, toxicity is a decision-level constraint: if a lipid is toxic, its efficiency prediction is clinically irrelevant. We propose LipoAgent, a safety-aware multi-agent LLM framework for lipid discovery. LipoAgent combines domain-specific finetuning with a conditional prediction objective that enforces toxicity as a prerequisite for efficiency prediction, and further improves reliability via multi-agent verification with lightweight human oversight when disagreement persists. Across multiple foundation models, LipoAgent achieves an average 32% relative improvement in mRNA transfection efficiency prediction compared with other reported models for lipid design. Wet-lab validation confirms that virtual screening rankings reliably translate to biological transfection outcomes. The code is publicly available at https://github.com/SAI-Lab-NYU/LipoAgent.git.

Effective pre-polysomnography screening for obstructive sleep apnea-hypopnea syndrome (OSAHS) requires combining clinical risk factors with visible craniofacial and neck cues. Directly prompting general-purpose multimodal foundation models for medical yes/no decisions can yield unstable, poorly calibrated outputs. We propose EviOSAHS, an evidence-grounded multimodal reasoning framework that separates image-only anatomical evidence acquisition from final clinical adjudication. Each frontal facial image is decomposed into seven fixed anatomical queries covering the neck, chin, mouth, face/neck fat, lower jaw, midface, and nose. Visual responses are converted into structured evidence cards recording target anatomy, visibility, risk direction, evidence strength, confidence, and a concise summary. These cards are combined with a cleaned clinical profile only in the final stage, where a large language model performs balanced binary screening adjudication. We evaluated EviOSAHS on a 642-subject cohort, mapping normal subjects to screening-negative and mild, moderate, or severe OSAHS subjects to screening-positive. EviOSAHS achieved 88.47% accuracy, 94.86% sensitivity, 93.74% F1-score, and a 5.14% false-negative rate, outperforming clinical-only prompting, direct multimodal prompting, and naive two-stage pipelines under a unified protocol. Ablations showed that seven-question visual decomposition and balanced final adjudication were critical to the high-sensitivity operating point. A question-level audit of 4,494 visual outputs showed a 100% structured parse rate and 93.88% high-visibility rate. EviOSAHS provides an auditable, high-sensitivity workflow for binary pre-polysomnography OSAHS screening, but should be viewed as a triage assistant rather than a diagnostic system. Prospective validation, external testing, and calibrated operating-point control are needed before clinical deployment.

We study nonsmooth difference-of-convex programs whose subtracted convex term is a finite maximum of smooth convex functions. In this setting, standard DCA iterations may converge to critical points that are not directionally stationary, whereas exact active-vertex screening can be expensive when active sets are large or combinatorial. We propose RA-DCA, a vertex-first randomized active-set DCA that projects active gradients onto sampled directions, checks a sampled vertex residual, and uses a small linear program only as a low-residual convex-combination fallback. The method preserves the descent structure of DCA and reduces the randomized screening layer to matrix multiplications. Under the stated regularity, numerical active-set consistency, and random-embedding assumptions, every accumulation point generated by the safeguarded method is directionally stationary with probability one. MATLAB experiments first test the theorem on degenerate max-affine, max-quadratic, and sparse support-function models, where the safeguard avoids nonstationary critical points and closely tracks a full active-vertex scan. Block top-k tests then show that the same screening idea remains useful when exact aggregate enumeration is combinatorial. Trimmed-regression, complementarity, and QUBO diagnostics separate cases where active-set selection helps from cases dominated by multistart search, the DC split, or other problem-specific features.

COVID-19 was a significant challenge that led to the loss of numerous lives daily. Not only a certain country was involved in this outbreak, but even the world has suffered because of the coronavirus. Imaging techniques using computed tomography (CT) and X-rays of the lungs are the most useful tools for the COVID-19 or any other pandemic disease screening process. Technology today has revolutionized the world by using artificial intelligence to replace manual processes with automated machines, which enable the system to imitate the human brain by making wise decisions based on experience. Motivated by this, our work proposes to use convolutional neural networks (CNN) based models for designing a computer-aided diagnosis (CAD) system that differentiates between COVID-19 and healthy lung pictures. We used two different sets of X-ray images of the lungs in addition to two different sets of CT scans and the classification is done using a variety of networks that have been pre-trained such as VGG (16, 19), Densenet (121), Resnet (50, 50 V2, 101 V2), Mobile net (V2), Xception Inception (V3, Resnet V2), Efficient net (B0) and Nasnet (Large). On the X-ray and CT image datasets, Resnet and VGG architecture have shown the ability to properly differentiate COVID-19 from normal images, with an average accuracy of 95 to 98 percent respectively. Our acquired results on the classification datasets are competitive and superior to previously reported findings in the literature.

Self-supervised learning (SSL) is now a standard way to pretrain medical image models, but performance is still mostly judged by downstream accuracy. For safety-critical screening tasks such as diabetic retinopathy grading, this is not enough: a model must also know when its predictions are unreliable and defer uncertain cases for clinical review. In this work, we examine how the length of SSL pretraining influences calibrated confidence and confidence-based abstention. We evaluate multiple SSL checkpoints under a fixed fine-tuning protocol and assess calibrated confidence, coverage, selective accuracy, and selective macro-F1. Across datasets and data regimes, SSL pretraining improves selective prediction compared to training from scratch. Unlike prior SSL studies that primarily evaluate downstream accuracy or AUROC, we analyze how SSL pretraining duration influences confidence behavior under calibrated confidence-based abstention. However, once accuracy saturates, selective performance can still change markedly across checkpoints, and longer pretraining does not consistently improve reliability. These results underscore the importance of abstention-aware evaluation and suggest that pretraining length should be treated as an important reliability-related design choice rather than only a computational detail. Code is available at GitHub.

The rapid growth of online video platforms and AI-generated content has made reliable video guardrails a key challenge for safety and real-world deployment. While most videos can be screened through fast pattern recognition, a small subset requires deeper reasoning over temporally complex content and nuanced policy constraints. Existing approaches typically rely on large vision-language models applied uniformly across all inputs, resulting in high inference costs and inefficient allocation of computation. We propose SafeLens, a video guardrail framework that introduces a fast-and-slow inference architecture for efficient and accurate content moderation with variable computational cost across inputs. Additionally, we construct a high-quality dataset by applying influence-guided filtering to the SafeWatch Dataset, retaining only 2.4% of the original data. To further address limitations of training-time scaling, we enable test-time reasoning by augmenting the filtered data with structured Chain-of-Thought traces. Across real-world and AI-generated video benchmarks, SafeLens achieves state-of-the-art performance, outperforming strong open-source video guardrails (e.g., SafeWatch-8B, OmniGuard-7B) and closed-source models (e.g., GPT-5.4, Gemini-3.1-pro) while significantly reducing inference cost, demonstrating that efficient design serves to be more effective than scaling data or model size alone.

Context. Metamorphic Testing addresses the test-oracle problem in scientific computing, but classical Mutation Score operates on syntactic AST mutations and misses domain semantics. Objective. We propose the Semantic Mutation Score (SMS), built on five domain-semantic operators (Conservation Erosion, Operator Substitution, Hyperparameter, Trajectory Flip, Structural Injection). SMS degenerates almost everywhere to MS in a characterised limit, so any SMS-based conclusion remains consistent with prior mutation-testing literature in the classical regime. Method. A 12-PUT x 5-MP design over four single-output float-to-float classes (numeric, probabilistic, surrogate, machine-learning) is paired with a three-layer attribution classifier separating true semantic faults from tolerance, OOD, statistical, and artefact categories. A same-source / cross-source ablation under an identical prompt isolates the LLM-source-diversity contribution. LLM-generated mutants are compared against a default-configuration cosmic-ray syntactic pool at the AST-normalised level. Results. The pre-registered large-effect threshold for Cliff's delta is not met under the point-estimate criterion; the observed effect lies in the medium-effect range. Cross-source pooling under an identical prompt does not appreciably shift delta, indicating that LLM identity is not the lever within this design. AST-level overlap between LLM-generated and default cosmic-ray syntactic mutants is small; the Hyperparameter, Structural Injection, and Trajectory Flip classes are unreachable under default first-order syntactic configurations. Conclusion. SMS is a backward-compatible adequacy metric for domain-semantic metamorphic-relation sets in scientific computing. The first-order unreachability evidence is independent of the effect-size question.

Disease screening is critical for early detection and timely intervention in clinical practice. However, most current screening models for medical images suffer from limited interpretability and suboptimal performance. They often lack effective mechanisms to reference historical cases or provide transparent reasoning pathways. To address these challenges, we introduce EviScreen, an evidential reasoning framework for disease screening that leverages region-level evidence from historical cases. The proposed EviScreen offers retrospection interpretability through regional evidence retrieved from dual knowledge banks. Using this evidential mechanism, the subsequent evidence-aware reasoning module makes predictions using both the current case and evidence from historical cases, thereby enhancing disease screening performance. Furthermore, rather than relying on post-hoc saliency maps, EviScreen enhances localization interpretability by leveraging abnormality maps derived from contrastive retrieval. Our method achieves superior performance on our carefully established benchmarks for real-world disease screening, yielding notably higher specificity at clinical-level recall. Code is publicly available at https://github.com/DopamineLcy/EviScreen.

De novo crystal generation seeks to discover materials that are not merely realistic, but also stable and novel. However, most existing generative models are trained to maximize the likelihood of observed crystals, which encourages samples to stay close to known materials yet not necessarily align with the criteria that matter in discovery. Our empirical analysis shows that current crystal generative models exhibit a clear conflict between stability and novelty: samples near the observed distribution tend to retain stability but offer limited novelty, whereas samples farther from it often lose stability rapidly. This suggests that the useful region for discovering crystals that are both stable and novel is extremely narrow. To move beyond this limitation, we introduce Crys-JEPA, a joint embedding predictive architecture for crystals that learns an energy-aware latent space preserving formation-energy differences. In this space, stability assessment can be reformulated as an embedding-based comparison against accessible training crystals, reducing the reliance on expensive energy evaluation and task-specific external references. Building on Crys-JEPA, we further develop a screening-and-refinement pipeline that identifies promising generated crystals and reintroduces them to refine the generative model. On MP-20 and Alex-MP-20 datasets, we achieve improvements over baselines up to 53.8% and 72.7% on V.S.U.N. metric, respectively.

Preprocessing screening is often the most expensive part of a near-infrared spectroscopy calibration workflow. It works because smoothing, derivatives, detrending and related filters change the spectral directions seen by partial least squares (PLS) or Ridge regression, but a full external search repeatedly refits nearly the same linear model. This paper studies the case where that search can be collapsed into one calibration step. For a strict linear preprocessing operator A acting on row spectra as XA^T, the transformed PLS cross-covariance satisfies (XA^T)^T Y = A X^T Y, and Ridge regression depends on the operator-induced kernel X A^T A X^T. These identities let a finite operator bank be screened inside the model while retaining original-wavelength coefficients, and the same identity extends to cheaply evaluated linear operator chains. Sample-adaptive or fitted corrections such as SNV, MSC, EMSC and ASLS are not strict linear; we prove the boundary and keep them as fold-local branches. The cohort has 61 regression and 17 classification rows, with a strict paired regression denominator of N=32 for the eight paper variants. There, AOM-PLS reaches median RMSEP ratios of 0.991/0.990 (simple) and 0.985/1.002 (best) against PLS-default/PLS-HPO, and AOM-Ridge reaches 0.974/0.984 (simple) and 0.918/0.966 (best) against Ridge-default/Ridge-HPO. The operator-adaptive classifier AOM-PLS-DA improves balanced accuracy by a median 0.159 on N=13 datasets (12/13 wins). The practical result is the runtime gap: PLS-HPO takes a median 710.81 s per run, whereas AOM-PLS takes 1.18-1.63 s -- 436 to 602 times less PLS fitting time. Linear operator-adaptive calibration thus gives prediction quality comparable to exhaustive preprocessing screening, with orders-of-magnitude less fitting time for PLS.

In large-scale visual recognition and data mining tasks, the presence of noisy labels severely undermines the generalization capability of deep neural networks (DNNs). Prevalent sample selection methods rely primarily on training loss or prediction confidence for passive screening. However, within a feature space degraded by noise, decision boundaries undergo systematic boundary collapse. This phenomenon hinders the ability of the model to distinguish between hard clean samples and noisy samples at the decision margins, thereby creating a significant performance bottleneck. This study is the first to emphasize the pivotal importance of active boundary restoration for noise-robust learning. We propose HamBR, a novel paradigm based on Hamiltonian dynamics. The core approach leverages the Spherical Hamiltonian Monte Carlo (Spherical HMC) mechanism to actively probe inter-class ambiguous regions within the representation space and synthesize high-quality virtual outliers. By imposing explicit repulsion constraints via energy-based modeling, these synthesized samples establish robust energy barriers at the decision boundaries. This mechanism forces real samples to move from dispersed overlapping regions toward their respective class centers, thereby restoring the discriminative sharpness of the decision boundaries. HamBR demonstrates exceptional versatility and can be integrated as a plug-and-play defense module into existing semi-supervised noisy label learning frameworks. Empirical evaluations show that the proposed paradigm significantly enhances the discriminative accuracy of hard boundary samples, achieving state-of-the-art (SOTA) performance on CIFAR-10/100 and real-world noise benchmarks. Furthermore, it exhibits superior convergence efficiency and reliable robustness, while improving significantly the capability of the model for Out-of-Distribution (OOD) detection.

Recent advances in machine learning and large-scale biological data collections have revived the prospect of building a virtual cell, a computational model of cellular behavior that could accelerate biological discovery. One of the most compelling promises of this vision is the ability to perform in silico phenotypic screens, in which a model predicts the effects of cellular perturbations in unseen biological contexts. This task combines heterogeneous textual inputs with diverse phenotypic outputs, making it particularly well-suited to LLMs and agentic systems. Yet, no standard benchmark currently exists for this task, as existing efforts focus on narrower molecular readouts that are only indirectly aligned with the phenotypic endpoints driving many real-world drug discovery workflows. In this work, we present AssayBench, a benchmark for phenotypic screen prediction, built from 1,920 publicly available CRISPR screens spanning five broad classes of cellular phenotypes. We formulate the screen prediction task as a gene rank prediction for each screen and introduce the adjusted nDCG, a continuous metric for comparing performance across heterogeneous assays. Our extensive evaluation shows that existing methods remain far from empirically estimated performance ceilings and zero-shot generalist LLMs outperform biology-specific LLMs and trainable baselines. Optimization techniques such as fine-tuning, ensembling, and prompt optimization can further improve LLM performance on this task. Overall, AssayBench offers a practical testbed for measuring progress toward in silico phenotypic screening and, more broadly, virtual cell models.

Early identification of individuals at elevated risk of Chlamydia trachomatis infection may enable optimal use of molecular testing in resource-aware screening. We evaluate the feasibility of pre-test risk stratification (PTRS) using machine-learning models trained on routinely available, non-invasive clinical data. A curated dataset of 93 urine samples with PCR reference labels was analyzed using three feature groups: patient-reported history and symptoms, urine biomarkers from standard urinalysis, and their combination. Five supervised classifiers were evaluated using stratified 5-fold cross-validation with out-of-fold probability estimates. Performance was assessed using area under the receiver operating characteristic curve (AUC) and threshold-dependent metrics, with uncertainty quantified via bootstrap confidence intervals. Models using only patient-reported data showed moderate discrimination (AUC up to 0.72). Urine biomarker-based models demonstrated slightly lower peak discrimination but more consistent performance, with ensemble methods yielding the strongest results. Combining feature groups marginally increased the peak AUC and reduced performance variability across models, indicating improved robustness. Findings indicate that urine biomarkers provide a reliable predictive signal for PTRS that is complementary to patient-reported information, while feature integration enhances robustness. This work supports the integration of non-invasive, routinely available information for PTRS into screening workflows, including decentralized or home-based PCR contexts, to optimize testing prioritization.

The rise of machine learning has shifted targeted resource allocation in policy and humanitarian settings toward algorithmic targeting based on predicted risk scores. This approach is typically cheaper and faster than traditional screening procedures that directly observe the latent vulnerability status through physical verification. Yet, even access to the true conditional vulnerability probability cannot eliminate misallocation: aleatoric uncertainty over individual vulnerability status is irreducible, and probabilistic targeting inevitably misallocates some resources. In this work we study how screening and algorithmic targeting should be optimally combined in a two-stage allocation framework where a screening stage observes true outcomes for a subset of units before a final allocation stage assigns the resource under a fixed coverage budget. We show that the optimal strategy screens units at the margin of algorithmic allocation, while directly targeting the highest-risk units. Furthermore, we empirically characterize when screening and algorithmic targeting act as complements or substitutes: efficiency gains from screening grow as the aleatoric uncertainty in the population increases. We illustrate our framework with applications in income-based social protection programs and humanitarian demining in Colombia, where the tension between screening costs and allocation efficiency is operationally consequential.

Knee osteoarthritis (KOA) is among the musculoskeletal disorders that considerably restrict joint mobility, cause severe chronic pain and impact negatively on quality life. It is one of the persistent health issues worldwide. Generally, subjectivity and inter-observer variability undermine conventional practices and evaluation process that are adopted to address such health issues. Hence precise and timely diagnosis would be one of the effective ways for the assessment of its severity. This paper proposes an automated diagnostic approach for severity grading of KOA by blending a deep learning convolutional neural network (CNN) with a device-based inference platform powered by TensorFlow Lite. It proposes a model based on the ResNet-18 convolutional neural network. The designed model is trained on publicly available database. Through a transfer learning approach obtained knee images are first classified into five Kellgren-Lawrence (KL) grades. Further the developed model is optimised. During the training of the model test accuracy of 94.48% with stable convergence has been achieved. Subsequently the optimised model transformed into a lightweight TensorFlow Lite format, facilitating seamless deployment on resource-constrained devices. The designed model is capable enough to operate in the environment having no continuous internet connectivity. Also, an auxiliary Large Language Model (Gemini-2.0-flash) is applied to generate structured interpretive findings like potential symptoms, risk factors, and preventive majors etc. The LLM component functions as interface without influencing the classification process. The proposed model articulates the feasibility of an on-device, interpretable decision-support tools for early diagnosis and improve accessibility to Artificial Intelligence (AI)-assisted knee screening tool.

Achieving resilient and sustainable cities requires scalable approaches to decarbonising residential buildings, which account for about 20% of UK greenhouse gas emissions and 25% of energy-related emissions in the European Union. Energy Performance Certificates (EPCs) support regulation and retrofit planning, but their reliance on on-site inspections limits timely city-scale assessment. This study introduces a gated multimodal model to predict Standard Assessment Procedure (SAP) energy efficiency and Environmental Impact (EI) scores by integrating EPC tabular variables, assessor-written free text, and Geographic Information System (GIS)-derived spatial features describing footprint geometry, height, area, and orientation. Sample-wise gating learns property-specific modality weights, while an auxiliary band classification head stabilises training. In a Westminster, London case study, the model predicts SAP and EI scores with MAEs of 4.03 and 4.76 points and R2 values of 0.757 and 0.748, respectively, achieving a mean MAE of 4.39. Ablation results show that full multimodal fusion outperforms unimodal and bimodal baselines for both score prediction and band-level classification. Interpretability analyses provide decision-relevant evidence: gating weights indicate strong reliance on assessor text; SHAP highlights main fuel, built form, and construction age band; text occlusion prioritises roof and wall fields; and spatial attribution is dominated by height and footprint area, with sensitivity to footprint shape. The validated framework is further applied to retrofit scenarios for wall insulation, roof insulation, and window glazing upgrades, indicating projected improvements in SAP, EI, annual energy cost, and equivalent CO2 emissions. Overall, the framework provides scalable property-level evidence for retrofit screening, intervention prioritisation, and net-zero housing transitions.

Agent-repair leaderboards reorder under evaluator reconfiguration, and a measurable share of the reordering is produced by methods that consult evaluator-derived signal during internal selection of candidate repairs. We document this failure mode on a public leaderboard and release AuditRepairBench, a paired-execution trace corpus of 576,000 registered cells (96,000 executed) that operationalizes evaluator-channel-blocking ranking instability within a declared observability boundary. A modular screening architecture decides pathway-blocking through four interchangeable implementations, a learned influence proxy, a rule-based channel-exposure ratio that uses no trained model, a counterfactual sensitivity proxy, and a sparse human-audit proxy, combined into a screening posterior that feeds a cell-level flip functional, a set-valued label, a stratified system score, and a set-valued leaderboard. The resource is supported by mechanism-anchored validation on an 80-case source-level channel-surgery subset, an independent-discovery protocol under which two annotator groups separated from the pipeline developers discover coupling patterns blinded to the screening design and the frozen ensemble attains pooled AUROC 0.83 on their 79 cases, implementation robustness, uncertainty propagation that raises 95% coverage from 0.81 to 0.95, and forward transfer with pooled community-evaluator Spearman \r{ho} = 0.65. Screening-guided blinding patches reduce rank displacement by 55--74% (mean 62%) at fewer than 50 lines of code, whereas random channel blinding produces at most 7% reduction and generic retraining at most 13%. AuditRepairBench-Lite, a rule-only configuration on a 12,000-cell subset, preserves the leaderboard at Kendall τ = 0.88 under twenty-four GPU-hours and is the primary release artifact at 42 GB.

Molecular Vibe Coding, a paradigm where chemists interact with LLMs to generate executable programs for molecular tasks, has emerged as a flexible alternative to chemical agents with predefined tools, enabling chemists to express arbitrarily complex, customized workflows. Unlike general coding tasks, molecular coding imposes a distinctive challenge that LLMs should jointly equip programming, molecular understanding, and domain-specific reasoning capabilities. However, existing benchmarks remain disconnected. General code generation benchmarks such as HumanEval and SWE-bench require no chemistry knowledge, while chemistry-focused benchmarks such as S^2-Bench and ChemCoTBench evaluate knowledge recall or property prediction rather than executable code generation. To bridge this gap, we introduce MolViBench, the first benchmark tailored for Molecular Vibe Coding. MolViBench comprises 358 curated tasks across five cognitive levels, ranging from single-API recall to end-to-end virtual screening pipeline design, spanning 12 real-world drug discovery workflows. To rigorously assess generated code, we also propose a multi-layered evaluation framework that combines type-aware output comparison and AST-based API-semantic fallback analysis, which jointly measures executability and chemical correctness. We systematically evaluate 9 frontier coding LLMs and compare three real-world Molecular Vibe Coding paradigms, providing a practical and fine-grained testbed for diagnosing LLMs' coding capabilities in AI-accelerated molecular discovery.

Pneumonia remains a leading global cause of morbidity and mortality, particularly in low-resource settings where access to imaging, laboratory testing, and specialist care is limited. Clinical assessment relies on heterogeneous evidence, including symptoms, respiratory patterns, spoken descriptions, and chest imaging, making frontline screening inherently multimodal. However, many existing computational approaches remain unimodal and focus primarily on radiographs. In this work, we present MultiSense-Pneumo, a multimodal research prototype for pneumonia-oriented screening and triage support that integrates structured symptom descriptors, cough audio, spoken language, and chest radiographs. The system combines deterministic symptom triage, LightGBM-based acoustic classification, domain-adversarial radiograph analysis using ResNet-18, transformer-based speech recognition, and an interpretable late-fusion operator. Each modality is transformed into a normalized concern signal and aggregated into a unified screening estimate. The fusion weights are hand-specified and are treated as heuristic, interpretable parameters rather than learned or clinically optimized values. MultiSense-Pneumo is implemented with offline execution in mind on standard laptop-class hardware, but it is not presented as a deployment-validated or clinically validated diagnostic system. Experimental results demonstrate strong component-level performance of the radiograph pathway under synthetic domain shifts, while also highlighting important limitations, especially reduced abnormal-class recall for cough acoustics and the absence of paired end-to-end multimodal patient evaluation. MultiSense-Pneumo is therefore intended as a framework and component-level prototype for screening and triage research.

Virtual screening performance depends heavily on the chosen docking and scoring methods. Recent AI-based tools such as DiffDock and NMDN have reported strong benchmark results, but their practical utility on realistic, experimentally-derived datasets remains unclear. Here we perform a large-scale evaluation on the LIT-PCBA library (15 targets, 578,295 ligand-target pairs with experimentally confirmed actives and inactives). We compare AutoDock-GPU and DiffDock for pose generation, followed by rescoring with GNINA and NMDN. We further evaluate rank-based consensus strategies and supervised machine learning models trained on docking features. GNINA rescoring of AutoDock-GPU poses (AutoDock-GNINA) emerged as the strongest single method with a median EF1% of 2.14. DiffDock-based approaches underperformed relative to AutoDock-GNINA, particularly on challenging targets such as OPRK1. Carefully designed consensus ranking improved robustness but did not surpass the best single scorer. Supervised ML re-ranking delivered the largest gains, achieving a median EF1% of 4.49 (+110% over AutoDock-GNINA). Our results highlight that even the best classical+ML hybrid workflows provide only modest early enrichment on realistic benchmarks. We conclude that no single docking method dominates across targets and that rigorously validated, cost-effective combinations with supervised re-ranking currently offer the most practical value for virtual screening.

Computational molecular representations underpin virtual screening, property prediction, and materials discovery. Conventional fingerprints are efficient and deterministic but lose structural information through hash-based compression, particularly at low dimensionalities. Learned representations from graph neural networks recover this expressiveness but require task-specific training and substantial computational resources. Here we introduce hyperdimensional fingerprints (HDF), which replace the learned transformations of message-passing neural networks with algebraic operations on high-dimensional vectors, producing deterministic molecular representations without any training. Across diverse property prediction benchmarks, HDF outperforms conventional fingerprints in the majority of tasks while exhibiting greater consistency across datasets and models. Crucially, HDF embeddings preserve molecular similarity faithfully: at 32 dimensions, distances in HDF space achieve a 0.9 Pearson correlation with graph edit distance, compared to 0.55 for Morgan fingerprints at equivalent size. This structural fidelity persists at low dimensions where hash-based methods degrade, allowing simple nearest-neighbor regression to remain predictive with as few as 64 components. We further demonstrate the practical impact in Bayesian molecular optimization, where HDF-based surrogate models achieve substantially improved sample efficiency in regimes where Morgan fingerprints perform comparably to random search. HDF thus provides a general-purpose, training-free alternative to conventional molecular fingerprints, suggesting that the information loss long accepted as inherent to fixed-length fingerprints is a limitation of the hash-based encoding scheme rather than the fingerprint paradigm itself.

Context: Study screening in systematic literature reviews is costly, inconsistency-prone, and risk-asymmetric, since false negatives can compromise validity. Despite rapid uptake of Large Language Models (LLMs), there is limited evidence on how such models behave during the study screening phase, particularly regarding the choice of specific LLMs and their comparison with classical models. Objective: To assess LLM performance and variability in screening, quantify the impact of input metadata (abstract, title, keywords), and compare LLMs with classical classifiers under a shared protocol. Methods: We analyzed 12 LLMs from 4 providers (OpenAI, Google Gemini, Anthropic, Llama) and 4 classical models (Logistic Regression, Support Vector Classification, Random Forest, and Naive Bayes) on 2 real Systematic Literature Reviews (SLRs), totaling 518 papers. The experimental design investigated 3 critical dimensions: (i) LLMs performance variability, (ii) the impact of input feature composition (abstract, title, and keywords) on LLM performance, and (iii) the real gain of using LLMs instead of more traditional classification models. Results: LLMs exhibited substantial heterogeneity and residual non-determinism even at temperature zero. Abstract availability was decisive: removing it consistently degraded performance, while adding title and/or keywords to the abstract yielded no robust gains. Compared to classical models, performance differences were not consistent enough to support generalizable LLM superiority. Discussion: LLM adoption should be justified by operational and governance constraints (reproducibility, cost, metadata availability), supported by pilot validation and explicit reporting of variability and input configuration.

Budget-constrained micro-pretraining often requires triaging many candidate recipes on a shared accelerator before larger search budgets are spent. We study whether a staged fractional-factorial workflow can recover stable early effect structure in this setting. On a fixed autoresearch-derived single-GPU training loop, we run 613 experiments across pilot and follow-up screens at 2, 5, and 10 minutes; full 16-condition seeded reruns at 5 and 10 minutes; targeted seeded anchor checks; same-host greedy and matched-cost random baselines; a 60-minute bridge package; and bounded Windows A100 and Linux L40S anchor continuations through 24 hours. Main penalties from total batch, depth, and width are largest at short budgets and relax as budget increases. Within the predeclared seeded full-screen families, D, A, B, and C retain non-zero estimates at 5 and 10 minutes after within-budget Benjamini-Hochberg correction, while E does not. Random search can reach strong incumbents in this 32-condition space, but repeatedly in the same low-penalty region and without factor attribution. The 60-minute bridge anchor has the lowest mean, although that package does not separate workflow refinement from the larger bridge model's capacity advantage. In bounded 12-hour and 24-hour three-anchor continuations on both hosts, the bridge has the lowest sample mean while the non-bridge ordering stays host-sensitive. We therefore present a bounded methods result: use short designed screens to identify high-penalty directions, confirm promising anchors under repeated runs, and refine locally inside the reduced space. The evidence supports a bridge-centered recommendation through 24 hours on two hosts, not hardware-invariant ranking or general hyperparameter-optimization superiority.

Light-activated drugs are a promising way to treat localized diseases for which existing treatments have severe side effects. However, their development is complicated by the set of photophysical and biological properties that must be simultaneously optimized. Here we used computational techniques to find a set of promising candidates for the photoactive inhibition of the poly(ADP-ribose) polymerase 1 (PARP1) cancer target. Using our recently developed methods based on atomistic simulation and machine learning (ML), we screened a set of 5 million hypothetical photoactive ligands. Our workflow used protein-ligand docking to identify candidates with differential PARP1 binding under light and dark conditions; ML force fields and quantum chemistry calculations to predict p$K_\mathrm{a}$, absorption spectra, and thermal half-lives; graph-based surrogate models to screen additional compounds; excited-state nonadiabatic dynamics with ML force fields to estimate quantum yields; and free energy perturbation (FEP) to refine binding predictions. From these predictions, we prioritized a small set of synthetically feasible candidates expected to have red-shifted absorption spectra, thermal half-lives on the order of seconds to minutes, and isomer-dependent PARP1 binding under visible-light control. We synthesized 10 candidates and experimentally characterized their photobehavior and PARP1 inhibition constants. Among the validated compounds, \textbf{1} showed a 15-fold increase in inhibition of PARP1 upon green-light irradiation at 519 nm (208.8 $\pm$ 28.3 $μ$M vs 14.4 $\pm$ 1.9 $μ$M). These results validate the computation-guided screening strategy for identifying red-shifted PARP1 photoinhibitors, while also underscoring current limitations such as rapid thermal relaxation in aqueous media.

Molecular similarity plays a central role in ligand-based drug discovery, such as virtual screening, analog searching, and goal-directed molecular generation. However, traditional similarity measures, ranging from fingerprint-based Tanimoto coefficients to 3D shape overlays, are often computationally expensive at scale or rely on hand-crafted molecular descriptors. Meanwhile, many deep learning approaches to similarity-aware design still depend on similarity-specific supervision or costly data curation, limiting their generality across targets. In this work, we propose pretrained embedding distance (PED) as an effective alternative, computed directly from pretrained molecular models without task-specific training. Experimental results show that PED exhibits distinct correlations with traditional similarity metrics, and performs effectively in both ranking molecules for virtual screening and guiding molecular generation via reward design. These findings suggest that pretrained molecular embeddings capture rich structural information and can serve as a promising and scalable similarity measurement for modern AI-aided drug discovery.

Automated white blood cell (WBC) classification is essential for scalable leukaemia screening. However, real-world deployment is challenged by domain shifts caused by staining protocols, scanner characteristics, and inter-laboratory variability, which often degrade model performance. The White Blood Cell Classification Challenge (WBCBench) at ISBI 2026 aims to advance robust WBC recognition, with a focus on accurately identifying blast cells and other clinically critical rare subtypes. We propose a memory-augmented, hierarchical ensemble pipeline for WBC classification under domain shifts, leveraging a feature bank and a DinoBloom backbone fine-tuned with LoRA. Our three-stage inference hierarchy combines k-nearest neighbors (kNN) retrieval at each level, reducing over-reliance on any single decision. Evaluated on the WBCBench dataset, our method ranks within the top ten by macro F1-score in the final testing phase.

Accurate molecular representations are critical for drug discovery, and a central challenge lies in capturing the chemical environment of molecular fragments, as key interactions, such as H-bond and π stacking, occur only under specific local conditions. Most existing approaches represent molecules as atom-level graphs; however, atom-level representations can hardly express higher-order chemical context (e.g., stereochemistry, lone pairs, conjugation). Fragment-based methods (e.g., principal subgraph, predefined functional groups) fail to preserve essential information such as chirality, aromaticity, and ionic states. This work addresses these limitations from two aspects. (i) OverlapBPE tokenization. We propose a novel data-driven molecule tokenization method. Unlike existing approaches, our method allows overlapping fragments, reflecting the inherently fuzzy boundaries of small-molecule substructures and, together with enriched chemical information at the token level, thereby preserving a more complete chemical context. (ii) h-MINT model. OverlapBPE induces many-to-many atom-fragment mappings, which necessitate a new hierarchical architecture. We therefore develop a hierarchical molecular interaction network capable of jointly modeling interactions at both atom and fragment levels. By supporting fragment overlaps, the model naturally accommodates the many-to-many atom-fragment mappings introduced by the OverlapBPE scheme. Extensive evaluation against state-of-the-art methods shows our method improves binding affinity prediction by 2-4% Pearson/Spearman correlation on PDBBind and LBA, enhances virtual screening by 1-3% in key metrics on DUD-E and LIT-PCBA, and achieves the best overall HTS performance on PubChem assays. Further analysis demonstrates that our method effectively captures interactive information while maintaining good generalization.

Accurate prediction of drug-target binding affinity accelerates drug discovery by prioritizing compounds for experimental validation. Current methods face three limitations: sequence-based approaches discard spatial geometric constraints, structure-based methods fail to exploit hydrogen bond features, and conventional loss functions neglect prediction-target correlation, a key factor for identifying high-affinity compounds in virtual screening. We developed HBGSA (Hydrogen Bond Graph with Self-Attention), a 3.06M-parameter model that encodes hydrogen bond spatial features. HBGSA uses graph neural networks to model hydrogen bond spatial topology with self-attention enhancement and Pearson correlation loss. Experimental results on PDBbind Core Set and CSAR-HiQ dataset demonstrate that HBGSA outperforms baseline methods with strong generalization capability. Ablation studies confirm the effectiveness of hydrogen bond modeling and Pearson correlation loss.

The rapid increase in scientific publications leads to the fact that manual study screening in systematic literature reviews (SLRs) is increasingly resource consuming, inefficient, and inconsistent. Classifying studies that clearly report health-related quality-of-life results, such as EQ-5D data, requires a high level of clinical interpretation and poses challenges for human reviewers. This study investigates the use of Google's Gemini and Gemma large language models (LLMs) in automating EQ-5D detection in the PubMed biomedical database based only on published abstracts. A multi-phase framework is proposed that integrates few-shot prompting, weight ensembling aggregation, and a soft stacking meta-classifier. Nine LLMs are evaluated on a dataset of PubMed studies manually labeled by two experts regarding EQ-5D reporting. The weighted ensemble of gemini-2.5-pro, gemma-3-12b, and gemma-3-27b obtained a 0.74 weighted F1-score and 0.74 accuracy, exceeding individually attained results. The ensembling of top-performing models improved the balance between precision and recall compared to individual models, while the soft stacking approach provided greater reliability and interpretability. Feature analysis shows that the probability results from the models are important in guiding the final predictions. The findings suggest that an ensemble-based LLM setup is a reliable and scalable approach for automating screening in biomedical research.

Anemia affects over one billion people globally and remains severely under-diagnosed in low-resource regions where laboratory blood tests are inaccessible. This paper presents AnemiaVision, an end-to-end web-based system for non-invasive anemia screening from smartphone photographs of the palpebral conjunctiva and fingernail beds. The proposed pipeline fine-tunes a pre-trained EfficientNet-B3 backbone with a redesigned three-layer classifier head incorporating BatchNorm, GELU activations, and high-rate Dropout (0.45/0.35). Training employs four orthogonal accuracy-boosting techniques: TrivialAugmentWide for policy-free image augmentation, RandomErasing for spatial regularisation, Mixup (alpha=0.2) for inter-class smoothing, and cosine-annealing scheduling with linear warmup. Early stopping is governed by peak validation accuracy rather than validation loss to prevent premature termination on high-variance epochs. The deployed Flask application integrates persistent patient-history management backed by PostgreSQL on Render, with an automated database-migration entrypoint ensuring zero data loss across redeploys. Ablation experiments demonstrate that accuracy-first early stopping contributes +1.6% and Mixup contributes +2.8% to final validation accuracy. Overall, the proposed system achieves a validation accuracy of 96.2% and AUC-ROC of 0.98, compared with 44.9% validation accuracy and AUC-ROC of 0.58 from the three-epoch CPU-only baseline. Sensitivity for the anemic class reaches 0.96, making the system suitable as a first-line screening tool for community health workers in rural settings. The system is publicly accessible and source code is openly available.

Background: Osteoporosis and osteopenia are often undiagnosed until fragility fractures occur. Dual-energy X-ray absorptiometry (DXA) is the reference standard for bone mineral density (BMD) assessment, but access remains limited. Knee radiographs are obtained at high volume for osteoarthritis evaluation and may offer an opportunity for opportunistic bone-loss screening. Objective: To develop and evaluate a multi-task deep learning system for opportunistic bone-loss screening from routine knee radiographs without additional imaging or patient visits. Methods: We developed STR-Net, a multi-task framework for single-channel grayscale knee radiographs. The model includes a shared backbone, global average pooling feature aggregation, a shared neck, and a task-aware representation routing module connected to three task-specific heads: binary screening (Normal vs. Bone Loss), severity sub-classification (Osteopenia vs. Osteoporosis), and weakly coupled T-score regression with optional clinical variables. A sensitivity-constrained threshold optimization strategy (minimum sensitivity >= 0.86) was applied. The dataset included 1,570 knee radiographs, split at the patient level into training (n=1,120), validation (n=226), and test (n=224) sets. Results: On the held-out test set, STR-Net achieved an AUROC of 0.933, sensitivity of 0.904, specificity of 0.773, and AUPRC of 0.956 for binary screening. Severity sub-classification achieved an AUROC of 0.898. The T-score regression branch showed a Pearson correlation of 0.801 with DXA-measured T-scores in a pilot subset (n=31), with MAE of 0.279 and RMSE of 0.347. Conclusions: STR-Net enables single-pass bone-loss screening, severity stratification, and quantitative T-score estimation from routine knee radiographs. Prospective clinical validation is needed before deployment.

We evaluated whether a glaucoma risk assessment (GRA) model trained on All of Us national data can identify patients at high probability of glaucoma using only systemic electronic health records (EHR) at an independent institution. In this cross-sectional study, 20,636 Stanford patients seen from November 2013 to January 2024 were included (15% with glaucoma). A pretrained GRA model was fine-tuned on the Stanford cohort and tested on a held-out set using demographics, systemic diagnoses, medications, laboratory results, and physical examination measurements as inputs. The best model achieved AUROC 0.883 and PPV 0.657. Calibration was consistent with clinical risk: the highest prediction decile showed the greatest glaucoma diagnosis rate (65.7%) and treatment rate (57.0%). Performance improved with more trainable layers up to 15 and with additional data. An EHR-only GRA model may enable scalable and accessible pre-screening without specialized imaging.

Intelligent fetal ultrasound (US) interpretation is crucial for prenatal diagnosis, but high annotation costs and operator-induced variance make unsupervised pre-training a highly promising paradigm. However, existing pre-training methods largely ignore US-specific characteristics -- severe data redundancy, fan-shaped locality, and polar coordinate beamforming -- limiting their effectiveness in downstream tasks. To address this, we propose PolarMAE, a novel and efficient pre-training framework tailored for US images. Specifically, to mitigate continuous scanning redundancy, we introduce a Progressive Visual-Semantic Screening (PVSS) that adaptively extracts high-value samples, significantly boosting pre-training efficiency. Furthermore, we design an Acoustic-Bounded Region Constraint (ABRC) to accommodate US locality, forcing the model to focus strictly on valid acoustic regions rather than invalid dark backgrounds. Finally, leveraging the beamforming prior and local details, we propose a Polar-Texture Collaborative Masking (PTCM), enabling the model to capture underlying radial imaging patterns and critical tissue structures. Extensive experiments across diverse datasets and downstream interpretation tasks demonstrate that our method achieves state-of-the-art performance with strong pre-training scalability and efficiency.

The discovery of catalysts for electrochemical applications such as the oxygen reduction reaction (ORR), nitrogen reduction reaction (NRR), and CO2 reduction reaction (CO2RR) remains a central challenge in chemistry and materials science. Machine-learning interatomic potentials (MLIPs) and graph neural network models now accelerate individual adsorption-energy calculations by orders of magnitude relative to density functional theory. However, true large-scale screening is still blocked by human decisions: selecting candidates, constructing slabs, enumerating adsorption sites, interpreting descriptor failures, and choosing follow-up modifications. Here, we introduce Catalyst-Agent, a Model Context Protocol (MCP) server-based, LLM-powered agent that autonomously coordinates closed-loop catalyst screening. Catalyst-Agent searches materials databases through OPTIMADE, constructs slabs, computes adsorption energies using Meta FAIRchem's UMA MLIP within AdsorbML, evaluates reaction-specific descriptors, and applies structural modifications to refine near-miss candidates. In ORR, NRR, and CO2RR campaigns, Catalyst-Agent demonstrates high performance and converges in 1.40-3.41 trials per successful material on average. It identified Sn3Sc, Sn3Y, Tl3La, Pb3Y and In3Y as CO2RR candidates for further validation that were not previously reported in the literature. DFT single-point checks confirmed screening outcomes for representative NRR and CO2RR candidates. Ablations show these gains arise from chemically informed candidate selection and feedback-directed modification rather than brute-force evaluation: fully randomized screening dropped to 13.3%, 16.7%, and 0% success for ORR, NRR, and CO2RR, respectively. These results show that tool-grounded LLM agents can shift catalyst screening from manual trial-and-error toward more autonomous, reproducible and adaptive workflows.

Alzheimer's disease is a progressive neurodegenerative disorder in which mild cognitive impairment (MCI) precedes dementia. Structural MRI provides biomarkers but requires costly infrastructure, limiting population-scale deployment. Speech offers a non-invasive alternative, yet speech-only classifiers are developed independently of neuroimaging and lack biological grounding for CN-versus-MCI classification. We propose MINT (Multimodal Imaging-to-Speech Knowledge Transfer), a three-stage framework that transfers MRI-derived biomarker structure to speech during training. An MRI teacher defines a compact embedding space for CN-versus-MCI classification, while a residual projection head aligns speech representations to this space using a combined geometric loss. The frozen MRI classifier enables imaging-free inference. On ADNI-4, aligned speech achieves performance comparable to speech baselines, while multimodal fusion improves over MRI alone. Ablations identify dropout regularization and self-supervised pretraining as important design choices. To our knowledge, MINT is the first demonstration of MRI-to-speech knowledge transfer for early Alzheimer's screening without imaging at inference.

As conversational multimodal AI tools are increasingly adopted to process patient data for health assessment, robust benchmarks are needed to measure progress and expose failure modes under realistic conditions. Despite the importance of respiratory audio for mobile health screening, respiratory audio question answering remains underexplored, with existing studies evaluated narrowly and lacking real-world heterogeneity across modalities, devices, and question types. We hence introduce the \textbf{Respiratory-Audio Question-Answering (RA-QA) benchmark}, including a standardized data generation pipeline, a comprehensive multimodal QA collection, and a unified evaluation protocol. RA-QA harmonizes public RA datasets into a collection of 9 million format-diverse QA pairs covering diagnostic and contextual attributes. We benchmark general audio-language models as well as domain-specific architectures, establishing reproducible reference points and showing how current approaches fail under heterogeneity.

Signal decay and regime shifts pose recurring challenges for data-driven investment strategies in non-stationary markets, where conventional time-series and machine learning approaches often struggle to generalize beyond historical correlations. While large language models (LLMs) offer strong capabilities for processing unstructured information, their potential to support quantitative factor screening through explicit economic reasoning remains underexplored. Existing factor-based methods typically reduce alphas to numerical time series, overlooking the semantic rationale that determines when a factor is economically relevant. We present Alpha-R1, an RL-aligned LLM framework for context-aware alpha screening. Its core mechanism, semantic gating, evaluates each candidate factor's semantic profile against a dynamically constructed market state description, selecting a sparse subset of factors whose economic rationale aligns with current market conditions. The selection model is trained via group relative policy optimization (GRPO), using realized portfolio returns as the primary reward signal. Under a 12-month out-of-sample evaluation, Alpha-R1 achieves annualized returns of 47.87% on S&P 500 and 40.57% on CSI 300 with Sharpe ratios of 1.62 and 2.23. These results, obtained under a bounded candidate-pool evaluation protocol, provide evidence for second-stage semantic factor reranking in non-stationary markets. The full implementation and resources are available at https://github.com/FinStep-AI/Alpha-R1.

Make-on-demand combinatorial synthesis libraries (CSLs) like Enamine REAL have significantly enabled drug discovery efforts. However, their large size presents a challenge for virtual screening, where the goal is to identify the top compounds in a library according to a computational objective (e.g., optimizing docking score) subject to computational constraints under a limited computational budget. For current library sizes -- numbering in the tens of billions of compounds -- and scoring functions of interest, a routine virtual screening campaign may be limited to scoring fewer than 0.1% of the available compounds, leaving potentially many high scoring compounds undiscovered. Furthermore, as constraints (and sometimes objectives) change during the course of a virtual screening campaign, existing virtual screening algorithms typically offer little room for amortization. We propose the approximate-but-exhaustive search protocol for CSLs, or APEX. APEX utilizes a neural network surrogate that exploits the structure of CSLs in the prediction of objectives and constraints to make full enumeration on a consumer GPU possible in under a minute, allowing for exact retrieval of approximate top-k sets. To demonstrate APEX's capabilities, we develop a benchmark CSL comprised of more than 10 million compounds, all of which have been annotated with their docking scores on five medically relevant targets along with physicohemical properties measured with RDKit such that, for any objective and set of constraints, the ground truth top-k compounds can be identified and compared against the retrievals from any virtual screening algorithm. We show APEX's consistently strong performance both in retrieval accuracy and runtime compared to alternative methods.

The scalability of pool-based active learning is limited by the computational cost of evaluating large unlabeled datasets, a challenge that is particularly acute in virtual screening for drug discovery. While active learning strategies such as Bayesian Active Learning by Disagreement (BALD) prioritize informative samples, it remains computationally intensive when scaled to libraries containing billions samples. In this work, we introduce BALD-GFlowNet, a generative active learning framework that circumvents this issue. Our method leverages Generative Flow Networks (GFlowNets) to directly sample objects in proportion to the BALD reward. By replacing traditional pool-based acquisition with generative sampling, BALD-GFlowNet achieves scalability that is independent of the size of the unlabeled pool. In our virtual screening experiment, we show that BALD-GFlowNet achieves a performance comparable to that of standard BALD baseline while generating more structurally diverse molecules, offering a promising direction for efficient and scalable molecular discovery.

We study operator relevance in data-driven partial differential equation (PDE) discovery. Sparse residual methods can select terms that improve residual fit, but residual contribution is not the same as functional necessity. We formalize this distinction through counterfactual operator interventions, where a candidate term is deleted or perturbed and the factual and intervened trajectories, or observables, are compared. The resulting theory gives six reusable results. A residual--counterfactual gap theorem shows that deletion effects are governed by the inverse linearized PDE map, not by residual magnitude alone. A certified decision theorem gives error margins for relevance, irrelevance, and abstention under neural or numerical surrogate error. An aliasing theorem characterizes experiment-dependent non-identifiability through the null space of the operator-evaluation design. A constraint-manifold theorem shows that operators vanishing on invariant constraint classes cannot be identified from trajectories restricted to those classes. A pruning-consistency theorem proves that sparse screening followed by counterfactual deletion recovers the functionally relevant support under a recall and margin condition. An observable-level adjoint theorem extends relevance testing from full-state deviations to scientific quantities of interest. Validation experiments test these mechanisms on synthetic PDEs with known support and on public geophysical fields from atmospheric reanalysis and NOAA OISST. The real-data results are reported as operator-surrogate diagnostics, not as unconditional recovery of physical laws. The framework provides a rigorous diagnostic layer for distinguishing residual usefulness from counterfactual operator relevance within a specified library, experiment class, norm, and tolerance.

Artificial intelligence (AI) has significantly improved medical screening accuracy, particularly in cancer detection and risk assessment. However, traditional classification metrics often fail to account for imbalanced data, varying performance across cohorts, and patient-level inconsistencies, leading to biased evaluations. We propose the cohort-attention evaluation metrics for tied data (CAT). CAT introduces patient-level assessment, entropy-based distribution weighting, and cohort-weighted sensitivity and specificity. Key metrics like CAT Sensitivity, CAT Specificity, and CAT Mean ensure balanced and fair evaluation across diverse populations. This approach enhances predictive reliability, fairness, and interpretability, providing a robust evaluation method for AI-driven medical screening models.

We study the welfare-maximizing allocation of heterogeneous objects when screening uses costly effort rather than monetary transfers. No-screening mechanisms perform well as object variety increases. In a symmetric continuous market with i.i.d. values whose CDF is log-concave, the multidimensional problem reduces exactly to a single-dimensional problem in agents' best-option values. More options make low best-option values rarer, weakening the case for screening. We characterize when no screening is optimal and show it remains optimal as variety expands. Large-variety limits and numerical results for finite, correlated markets support this pattern. We apply these results to propose an invitation-based vaccine appointment system.

Algorithmic recourse promises to help applicants rejected by automated systems by explaining the changes needed to secure acceptance. What incentive do decision-makers, such as banks and employers, have to offer recourse? We study this question in a screening model in which recourse is both productive and selective: completing recourse improves an applicant's value to the decision-maker, but applicants differ in their cost of completion. The optimal policy is a threshold rule: reject applicants with low scores, offer recourse to an intermediate range of scores, and accept applicants with high scores outright. Because the intermediate range spans the cutoff that would separate acceptance from rejection when recourse is not available, some marginal applicants gain a new path to acceptance, while others---who would have been accepted outright---must now clear a costly hurdle.

Conversational speech reveals early signs of cognitive decline, including dementia and mild cognitive impairment (MCI). AI models show promise for speech-based screening, yet most research focuses on monolingual groups. In the UK, dementia is projected to rise fastest among Black and Asian communities, where multilingualism is common, making equity assessment critical. We recruited 1,395 participants (monolingual English speakers and multilingual speakers from Sheffield/Bradford) and collected over 263 hours of speech via the CognoMemory agent. Multilingual participants spoke English alongside Somali, Chinese, or South Asian languages (Hindi, Urdu, Punjabi, Mirpuri, Arabic). We evaluated ASR (Whisper, Wav2Vec 2.0, NeMo) and downstream AI models for cognitive classification and MMSE regression. ASR accuracy showed no significant differences across groups. However, downstream models exhibited systematic disparities: multilingual speakers were more often misclassified as impaired, especially in memory, fluency, and reading tasks. False-positive rates were substantially higher for multilingual (28 to 37%) than monolingual (12 to 16%) speakers, meaning multilingual individuals were approximately 2.5 times more likely to receive incorrect impairment labels. These biases worsened when models were trained on DementiaBank. This is the first large-scale analysis of false-positive bias in speech-based AI cognitive screening for UK multilingual ethnic minorities. Despite strong overall performance, current models show measurable disparities affecting multilingual speakers. Addressing these biases is essential for safe, equitable deployment in diverse healthcare settings.