Accurate prediction of likely 3D geometries of flexiblemolecules is along standing goal of computational chemistry, with broad implications for drug design, biopolymer research, and QSAR analysis.

The reliability of routine health data in low and middle-income countries (LMICs) is often constrained by reporting delays and incomplete coverage, necessitating the exploration of novel data sources and analytics. Geospatial Foundation Models (GeoFMs) offer a promising avenue by synthesizing diverse spatial, temporal, and behavioral data into mathematical embeddings that can be efficiently used for downstream prediction tasks. This study evaluated the predictive performance of three GeoFM embedding sources - Google Population Dynamics Foundation Model (PDFM), Google AlphaEarth (derived from satellite imagery), and mobile phone call detail records (CDR) - for modeling 15 routine health programmatic outputs in Malawi, and compared their utility to traditional geospatial interpolation methods. We used XGBoost models on data from 552 health catchment areas (January 2021-May 2023), assessing performance with R2, and using an 80/20 training and test data split with 5-fold cross-validation used in training. While predictive performance was mixed, the embedding-based approaches improved upon baseline geostatistical methods in 13 of 15 (87%) indicators tested. A Multi-GeoFM model integrating all three embedding sources produced the most robust predictions, achieving average 5-fold cross validated R2 values for indicators like population density (0.63), new HIV cases (0.57), and child vaccinations (0.47) and test set R2 of 0.64, 0.68, and 0.55, respectively. Prediction was poor for prediction targets with low primary data availability, such as TB and malnutrition cases. These results demonstrate that GeoFM embeddings imbue a modest predictive improvement for select health and demographic outcomes in an LMIC context. We conclude that the integration of multiple GeoFM sources is an efficient and valuable tool for supplementing and strengthening constrained routine health information systems.

Background Large language models (LLMs) face challenges in inductive thematic analysis, a task requiring deep interpretive and domain-specific expertise. We evaluated the feasibility of using LLMs to replicate expert-driven thematic analysis of social media data. Methods Using two temporally non-intersecting Reddit datasets on xylazine (n=286 and n=686, for model optimization and validation, respectively) with twelve expert-derived themes, we evaluated five LLMs against expert coding. We modeled the task as a series of binary classifications, rather than a single, multi-label classification, employing zero-, single-, and few-shot prompting strategies and measuring performance via accuracy, precision, recall, and F1-score. Results On the validation set, GPT-4o with two-shot prompting performed best (accuracy: 90.9%; F1-score: 0.71). For high-prevalence themes, model-derived thematic distributions closely mirrored expert classifications (e.g., xylazine use: 13.6% vs. 17.8%; MOUD use: 16.5% vs. 17.8%). Conclusions Our findings suggest that few-shot LLM-based approaches can automate thematic analyses, offering a scalable supplement for qualitative research. Keywords: thematic analysis, large language models, natural language processing, qualitative analysis, social media, prompt engineering, public health

Electroencephalography (EEG)-based Brain-Computer Interfaces (BCIs) have emerged as a transformative technology with applications spanning robotics, virtual reality, medicine, and rehabilitation. However, existing BCI frameworks face several limitations, including a lack of stage-wise flexibility essential for experimental research, steep learning curves for researchers without programming expertise, elevated costs due to reliance on proprietary software, and a lack of all-inclusive features leading to the use of multiple external tools affecting research outcomes. To address these challenges, we present PyNoetic, a modular BCI framework designed to cater to the diverse needs of BCI research. PyNoetic is one of the very few frameworks in Python that encompasses the entire BCI design pipeline, from stimulus presentation and data acquisition to channel selection, filtering, feature extraction, artifact removal, and finally simulation and visualization. Notably, PyNoetic introduces an intuitive and end-to-end GUI coupled with a unique pick-and-place configurable flowchart for no-code BCI design, making it accessible to researchers with minimal programming experience. For advanced users, it facilitates the seamless integration of custom functionalities and novel algorithms with minimal coding, ensuring adaptability at each design stage. PyNoetic also includes a rich array of analytical tools such as machine learning models, brain-connectivity indices, systematic testing functionalities via simulation, and evaluation methods of novel paradigms. PyNoetic's strengths lie in its versatility for both offline and real-time BCI development, which streamlines the design process, allowing researchers to focus on more intricate aspects of BCI development and thus accelerate their research endeavors.

Clinicians face growing information overload from biomedical literature and guidelines, hindering evidence-based care. Retrieval-augmented generation (RAG) with large language models may provide fast, provenance-linked answers, but requires real-world evaluation. We describe iatroX, a UK-centred RAG-based clinical reference platform, and report early adoption, usability, and perceived clinical value from a formative implementation evaluation. Methods comprised a retrospective analysis of usage across web, iOS, and Android over 16 weeks (8 April-31 July 2025) and an in-product intercept survey. Usage metrics were drawn from web and app analytics with bot filtering. A client-side script randomized single-item prompts to approx. 10% of web sessions from a predefined battery assessing usefulness, reliability, and adoption intent. Proportions were summarized with Wilson 95% confidence intervals; free-text comments underwent thematic content analysis. iatroX reached 19,269 unique web users, 202,660 engagement events, and approx. 40,000 clinical queries. Mobile uptake included 1,960 iOS downloads and Android growth (peak >750 daily active users). The survey yielded 1,223 item-level responses: perceived usefulness 86.2% (95% CI 74.8-93.9%; 50/58); would use again 93.3% (95% CI 68.1-99.8%; 14/15); recommend to a colleague 88.4% (95% CI 75.1-95.9%; 38/43); perceived accuracy 75.0% (95% CI 58.8-87.3%; 30/40); reliability 79.4% (95% CI 62.1-91.3%; 27/34). Themes highlighted speed, guideline-linked answers, and UK specificity. Early real-world use suggests iatroX can mitigate information overload and support timely answers for UK clinicians. Limitations include small per-item samples and early-adopter bias; future work will include accuracy audits and prospective studies on workflow and care quality.

Infectious diseases continue to pose a serious threat to public health, underscoring the urgent need for effective computational approaches to screen novel anti-infective agents. Oligopeptides have emerged as promising candidates in antimicrobial research due to their structural simplicity, high bioavailability, and low susceptibility to resistance. Despite their potential, computational models specifically designed to predict associations between oligopeptides and infectious diseases remain scarce. This study introduces a prompt-guided graph-based contrastive learning framework (PGCLODA) to uncover potential associations. A tripartite graph is constructed with oligopeptides, microbes, and diseases as nodes, incorporating both structural and semantic information. To preserve critical regions during contrastive learning, a prompt-guided graph augmentation strategy is employed to generate meaningful paired views. A dual encoder architecture, integrating Graph Convolutional Network (GCN) and Transformer, is used to jointly capture local and global features. The fused embeddings are subsequently input into a multilayer perceptron (MLP) classifier for final prediction. Experimental results on a benchmark dataset indicate that PGCLODA consistently outperforms state-of-the-art models in AUROC, AUPRC, and accuracy. Ablation and hyperparameter studies confirm the contribution of each module. Case studies further validate the generalization ability of PGCLODA and its potential to uncover novel, biologically relevant associations. These findings offer valuable insights for mechanism-driven discovery and oligopeptide-based drug development. The source code of PGCLODA is available online at https://github.com/jjnlcode/PGCLODA.

Computer perception (CP) technologies (digital phenotyping, affective computing and related passive sensing approaches) offer unprecedented opportunities to personalize healthcare, but provoke concerns about privacy, bias and the erosion of empathic, relationship-centered practice. A comprehensive understanding of perceived risks, benefits, and implementation challenges from those who design, deploy and experience these tools in real-world settings remains elusive. This study provides the first evidence-based account of key stakeholder perspectives on the relational, technical, and governance challenges raised by the integration of CP technologies into patient care. We conducted in-depth, semi-structured interviews with 102 stakeholders: adolescent patients and their caregivers, frontline clinicians, technology developers, and ethics, legal, policy or philosophy scholars. Transcripts underwent thematic analysis by a multidisciplinary team; reliability was enhanced through double coding and consensus adjudication. Stakeholders articulated seven interlocking concern domains: (1) trustworthiness and data integrity; (2) patient-specific relevance; (3) utility and workflow integration; (4) regulation and governance; (5) privacy and data protection; (6) direct and indirect patient harms; and (7) philosophical critiques of reductionism. To operationalize humanistic safeguards, we propose "personalized roadmaps": co-designed plans that predetermine which metrics will be monitored, how and when feedback is shared, thresholds for clinical action, and procedures for reconciling discrepancies between algorithmic inferences and lived experience. By translating these insights into personalized roadmaps, we offer a practical framework for developers, clinicians and policymakers seeking to harness continuous behavioral data while preserving the humanistic core of care.

Generative AI models, including large language models (LLMs) and vision-language models (VLMs), are increasingly used to interpret medical images and answer clinical questions. Their responses often include inaccuracies; therefore, safety measures like medical disclaimers are critical to remind users that AI outputs are not professionally vetted or a substitute for medical advice. This study evaluated the presence of disclaimers in LLM and VLM outputs across model generations from 2022 to 2025. Using 500 mammograms, 500 chest X-rays, 500 dermatology images, and 500 medical questions, outputs were screened for disclaimer phrases. Medical disclaimer presence in LLM and VLM outputs dropped from 26.3% in 2022 to 0.97% in 2025, and from 19.6% in 2023 to 1.05% in 2025, respectively. By 2025, the majority of models displayed no disclaimers. As public models become more capable and authoritative, disclaimers must be implemented as a safeguard adapting to the clinical context of each output.

Suicide remains one of the main preventable causes of death among active service members and veterans. Early detection and prediction are crucial in suicide prevention. Machine learning techniques have yielded promising results in this area recently. This study aims to assess and summarize current research and provides a comprehensive review regarding the application of machine learning techniques in assessing and predicting suicidal ideation, attempts, and mortality among members of military and veteran populations. A keyword search using PubMed, IEEE, ACM, and Google Scholar was conducted, and the PRISMA protocol was adopted for relevant study selection. Thirty-two articles met the inclusion criteria. These studies consistently identified risk factors relevant to mental health issues such as depression, post-traumatic stress disorder (PTSD), suicidal ideation, prior attempts, physical health problems, and demographic characteristics. Machine learning models applied in this area have demonstrated reasonable predictive accuracy. However, additional research gaps still exist. First, many studies have overlooked metrics that distinguish between false positives and negatives, such as positive predictive value and negative predictive value, which are crucial in the context of suicide prevention policies. Second, more dedicated approaches to handling survival and longitudinal data should be explored. Lastly, most studies focused on machine learning methods, with limited discussion of their connection to clinical rationales. In summary, machine learning analyses have identified a wide range of risk factors associated with suicide in military populations. The diversity and complexity of these factors also demonstrates that effective prevention strategies must be comprehensive and flexible.

The integration of multi-omics data presents a major challenge in precision medicine, requiring advanced computational methods for accurate disease classification and biological interpretation. This study introduces the Multi-Omics Graph Kolmogorov-Arnold Network (MOGKAN), a deep learning model that integrates messenger RNA, micro RNA sequences, and DNA methylation data with Protein-Protein Interaction (PPI) networks for accurate and interpretable cancer classification across 31 cancer types. MOGKAN employs a hybrid approach combining differential expression with DESeq2, Linear Models for Microarray (LIMMA), and Least Absolute Shrinkage and Selection Operator (LASSO) regression to reduce multi-omics data dimensionality while preserving relevant biological features. The model architecture is based on the Kolmogorov-Arnold theorem principle, using trainable univariate functions to enhance interpretability and feature analysis. MOGKAN achieves classification accuracy of 96.28 percent and demonstrates low experimental variability with a standard deviation that is reduced by 1.58 to 7.30 percents compared to Convolutional Neural Networks (CNNs) and Graph Neural Networks (GNNs). The biomarkers identified by MOGKAN have been validated as cancer-related markers through Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis. The proposed model presents an ability to uncover molecular oncogenesis mechanisms by detecting phosphoinositide-binding substances and regulating sphingolipid cellular processes. By integrating multi-omics data with graph-based deep learning, our proposed approach demonstrates superior predictive performance and interpretability that has the potential to enhance the translation of complex multi-omics data into clinically actionable cancer diagnostics.