Identifying Structure-Activity Relationships for Cyanine-Derived Antibiotics Using Machine Learning and Commercial Large Language Models.

SummarySustained engagement in HIV care and adherence to antiretroviral therapy (ART) are essential for achieving the UNAIDS “95-95-95” targets. Despite increased ART access, disengagement from care remains a significant issue, particularly in sub-Saharan Africa. Traditional machine learning (ML) models have shown moderate success in predicting care disengagement, which would enable early intervention. We develop an enhanced large language model (LLM) fine-tuned with electronic medical records (EMRs) to predict people at risk of disengaging from HIV care in Tanzania and to provide interpretative insights into modifiable risk factors.MethodsWe developed a novel AI model by enhancing a pre-trained LLM (LLaMA 3.1, an open-source pre-trained LLM released by Meta) using routinely collected EMRs from Tanzania’s National HIV Care and Treatment Program from January 1, 2018, to June 30, 2023 (4,809,765 records for 261,192 people) to identify people at risk of disengaging from HIV care or developing adverse outcomes. Outcomes included risk of ART non-adherence, non-suppressed viral load, and loss to follow-up. Models were evaluated internally (Kagera region) and externally (Geita region), with performance compared against state-of-art ML models and zero-shot LLMs. Additionally, a team of HIV physicians in Tanzania assessed the LLM’s predictions along with LLM provided justifications for a subset of patient records to evaluate their clinical relevance and reasoning.FindingsThe enhanced LLMs consistently outperformed the supervised ML model and zero-shot LLMs across all outcomes in both internal and external validation datasets. When focusing on the 25% of PLHIV predicted as most likely to lost-to-follow-up (LTFU), the model correctly identified 78% (2,515 of 3,224) of people living with HIV (PLHIV) genuinely at risk in internal validation and 73% (7,105 of 9,733) in external validation. Attention score analysis indicated that the enhanced LLM focused on keywords such as gaps in follow-up care and ART adherence. The human expert evaluation showed alignment between clinician assessments and the LLM’s predictions in 65% of cases, with experts finding the model’s justifications reasonable and clinically relevant in 92.3% of aligned cases.InterpretationIf implemented in HIV clinics, this LLM-based AI model could help allocate resources efficiently and deliver targeted interventions, improving retention in care and advancing the UNAIDS “95-95-95” targets. By functioning like a clinician–analyzing patient summaries, predicting risks, and offering reasoning–the enhanced LLM could be integrated into clinical workflows to complement human expertise, facilitating timely interventions and informed decision-making. If implemented widely, this human-AI collaboration has the potential to improve health outcomes for people living with HIV and reduce onward transmission.FundingThe study was supported by a grant from the US National Institutes of Health (NIH): NIH NIMH 1R01MH125746.

Global health is currently facing serious challenges due to the increasing number of chronic disease patients, such as those with heart failure, diabetes, and cancer. This issue arises from the limitations of electronic health record (EHR) systems, which are not yet fully capable of ensuring accurate clinical diagnoses because of potential data input errors and delays in symptom identification by medical personnel. In response to this issue, this paper focuses on the integration of medical tabular data with a classification approach based on classical machine learning (ML) and large language models (LLM) to improve the accuracy of patient diagnosis predictions. This paper aims to develop and compare the performance of various ML models, such as XGBoost, SVM, and logistic regression, as well as LLM models like Gemini, LLaMA, and Qwen in fine-tuning, few-shot, and zero-shot scenarios. The paper results show that the combination of Gemini and the few-shot approach (250 shots) achieved the highest accuracy of up to 99.8% in predicting heart failure risk. The main finding of this study is that the narrative text representation of tabular data processed with LLM significantly enhances contextual understanding and classification accuracy, making this approach highly potent for application in AI-based clinical decision-making.

Graph theory provides a robust framework for modelling complex relationships in medical data, enhancing classification accuracy through relational learning. Unlike traditional machine learning (ML) models that treat data points independently, graph-based approaches support structural dependencies to improve feature representation. This study explores the application of Graph Attention Networks (GAT), GraphSAGE, Graph Convolutional Network(GCN) and Graph Isomorphism Network (GIN) for breast cancer classification, employing k-nearest neighbor (KNN) graphs to construct a structured dataset where nodes represent patients and edges capture feature similarities. The effectiveness of the graph-based approaches is evaluated against traditional ML classifiers, including Decision Trees, Random Forest, LightGBM, and XGBoost. Experimental results indicate that GCN, GIN, GAT and GraphSAGE are beat conventional methods, with GCN, GAT and GraphSAGE achieved 100% test-accuracy and with GIN achieved 99.42%, to confirm the percentage of accuracy, authors conducted extensive experiments, including robustness testing by reducing KNN connections, introducing noise, and shuffling train-test splits. Results demonstrate that graph-based models are significantly best than traditional ML models, and these graph-based models maintain same classification accuracy while maintaining stability under robustness tests. The findings confirm that graph-based learning provides a scalable, interpretable, and highly accurate alternative for medical classification tasks, proving its effectiveness in distinguishing between benign and malignant tumors.

Integrated STEM projects and experiments promote interdisciplinary learning, enhance critical thinking, and prepare students for real-world problem-solving by bridging science, technology, engineering, and mathematics. While numerous research studies have explored the STEM education domain, few have focused on supporting educators in identifying and designing effective integrated STEM projects and experiments. This research addresses this gap by introducing a novel system that leverages machine learning (ML) and large language models (LLMs) to assist educators in classifying and creating integrated STEM projects.We created and labeled a dataset of 1,071 project descriptions in this research work, mapped to one or more STEM areas (Science, Technology, Engineering, Mathematics). The dataset was developed using manually curated records, harvesting online sources, and synthetic data generation. Natural Language Processing (NLP) techniques were applied to prepare project descriptions for analysis. Various ML models, including Random Forest, Support Vector Machines (SVM), Logistic Regression, and Naive Bayes, were used for multi-label classification. The Random Forest model achieved the best performance, with a Precision of 91.99%, Recall of 94.59%, F1 Score of 93.27%, and Hamming Loss of 6.74%.The system operates in two phases: In Phase 1, the instructor proposes a project title with a description, and in response, the ML model identifies one or more STEM areas as the most relevant. In Phase 2, ChatGPT, specifically GPT-4o, assists educators by defining experiment objectives, generating ideas, designing procedures, and suggesting tools and resources. This human-in-the-loop system enhances collaboration between educators, ML models, and LLMs, streamlining the design of effective integrated STEM projects.This work's implications extend to improving the accessibility and effectiveness of integrated STEM education by reducing the barriers educators face in designing interdisciplinary projects. It provides a scalable framework for integrating advanced AI techniques into educational practices and fostering classroom innovation.

The detection and classification of depression and other mental disorders have become crucial in the modern era, particularly with the growing reliance on social media for self-expression. Existing systems often face challenges like limited prediction accuracy, difficulty forecasting future mental illnesses, and handling both clinical and non-clinical data. This study proposes a novel analytical model that not only screens individuals' current mental health status from social media content but also predicts the likelihood of future mental health issues. The proposed methodology integrates classical machine learning (ML) models, ensemble learning approaches, and pretrained models for enhanced detection and forecasting accuracy. The outcome shows that pre-trained language models accomplished maximized F1-score and overall performance significantly better than conventional ML and ensemble models. The system outperforms existing methods with a significant accuracy improvement, achieving 90.9% overall accuracy, a 7.2% improvement over traditional ML classifiers, 5.8% over ensemble models, and 11.3% over language models.

Large language models (LLMs) are increasingly adopted in educational contexts to provide personalized support to students and teachers. The unprecedented capacity of LLM‐based applications to understand and generate natural language can potentially improve instructional effectiveness and learning outcomes, but the integration of LLMs in education technology has renewed concerns over algorithmic bias, which may exacerbate educational inequalities. Building on prior work that mapped the traditional machine learning life cycle, we provide a framework of the LLM life cycle from the initial development of LLMs to customizing pre‐trained models for various applications in educational settings. We explain each step in the LLM life cycle and identify potential sources of bias that may arise in the context of education. We discuss why current measures of bias from traditional machine learning fail to transfer to LLM‐generated text (eg, tutoring conversations) because text encodings are high‐dimensional, there can be multiple correct responses, and tailoring responses may be pedagogically desirable rather than unfair. The proposed framework clarifies the complex nature of bias in LLM applications and provides practical guidance for their evaluation to promote educational equity. Practitioner notes What is already known about this topic The life cycle of traditional machine learning (ML) applications which focus on predicting labels is well understood. Biases are known to enter in traditional ML applications at various points in the life cycle, and methods to measure and mitigate these biases have been developed and tested. Large language models (LLMs) and other forms of generative artificial intelligence (GenAI) are increasingly adopted in education technologies (EdTech), but current evaluation approaches are not specific to the domain of education. What this paper adds A holistic perspective of the LLM life cycle with domain‐specific examples in education to highlight opportunities and challenges for incorporating natural language understanding (NLU) and natural language generation (NLG) into EdTech. Potential sources of bias are identified in each step of the LLM life cycle and discussed in the context of education. A framework for understanding where to expect potential harms of LLMs for students, teachers, and other users of GenAI technology in education, which can guide approaches to bias measurement and mitigation. Implications for practice and/or policy Education practitioners and policymakers should be aware that biases can originate from a multitude of steps in the LLM life cycle, and the life cycle perspective offers them a heuristic for asking technology developers to explain each step to assess the risk of bias. Measuring the biases of systems that use LLMs in education is more complex than with traditional ML, in large part because the evaluation of natural language generation is highly context‐dependent (eg, what counts as good feedback on an assignment varies). EdTech developers can play an important role in collecting and curating datasets for the evaluation and benchmarking of LLM applications moving forward.

Artificial intelligence (AI)-based approaches are crucial in computer-aided diagnosis (CAD) for various medical applications. Their ability to quickly and accurately learn from complex data is remarkable. Deep learning (DL) models have shown promising results in accurately classifying Alzheimer's disease (AD) and its related cognitive states, Early Mild Cognitive Impairment (EMCI) and Late Mild Cognitive Impairment (LMCI), along with the healthy conditions known as Cognitively Normal (CN). This offers valuable insights into disease progression and diagnosis. However, certain traditional machine learning (ML) classifiers perform equally well or even better than DL models, requiring less training data. This is particularly valuable in CAD in situations with limited labeled datasets. In this paper, we propose an ensemble classifier based on ML models for magnetic resonance imaging (MRI) data, which achieved an impressive accuracy of 96.52%. This represents a 3-5% improvement over the best individual classifier. We evaluated popular ML classifiers for AD classification under both data-scarce and data-rich conditions using the Alzheimer's Disease Neuroimaging Initiative and Open Access Series of Imaging Studies datasets. By comparing the results to state-of-the-art CNN-centric DL algorithms, we gain insights into the strengths and weaknesses of each approach. This work will help users to select the most suitable algorithm for AD classification based on data availability.

Drug–target interaction (DTI) prediction is a crucial step in drug discovery and repositioning as it reduces experimental validation costs if done right. Thus, developing in-silico methods to predict potential DTI has become a competitive research niche, with one of its main focuses being improving the prediction accuracy. Using machine learning (ML) models for this task, specifically network-based approaches, is effective and has shown great advantages over the other computational methods. However, ML model development involves upstream hand-crafted feature extraction and other processes that impact prediction accuracy. Thus, network-based representation learning techniques that provide automated feature extraction combined with traditional ML classifiers dealing with downstream link prediction tasks may be better-suited paradigms. Here, we present such a method, DTi2Vec, which identifies DTIs using network representation learning and ensemble learning techniques. DTi2Vec constructs the heterogeneous network, and then it automatically generates features for each drug and target using the nodes embedding technique. DTi2Vec demonstrated its ability in drug–target link prediction compared to several state-of-the-art network-based methods, using four benchmark datasets and large-scale data compiled from DrugBank. DTi2Vec showed a statistically significant increase in the prediction performances in terms of AUPR. We verified the "novel" predicted DTIs using several databases and scientific literature. DTi2Vec is a simple yet effective method that provides high DTI prediction performance while being scalable and efficient in computation, translating into a powerful drug repositioning tool.

Accurately predicting relapse in multiple sclerosis (MS) remains challenging due to its variable clinical course. Recent advances in AI have shown that large language models (LLMs) can be effective in medical prediction tasks. This study compares LLMs and traditional machine learning (ML) models in forecasting relapse within three years of the first clinic visit across 2,192 patients with clinically isolated syndrome or relapsing-onset MS. Both approaches used identical structured clinical and demographic inputs, with LLMs fine-tuned on reformatted text representations. Fine-tuned LLMs matched or outperformed traditional models: BERT-MS achieved the highest F1 score (0.59), while LLaMA-MS led in ROC AUC (0.69) and PR AUC (0.55). SHAP (SHapley Additive exPlanation) analysis confirmed consistent directional effects across models and clinical relevance. These results highlight the potential of LLMs in medical bioinformatics and their value in individualized MS risk prediction using standard clinical data.

Software vulnerabilities pose significant risks to the security and reliability of modern systems, making automated vulnerability detection an essential research area. Traditional static and rule-based approaches are limited in scalability and adaptability, motivating the adoption of data-driven methods. In this survey, we present a comprehensive review of Machine Learning (ML), Deep Learning (DL), and Large Language Models (LLMs) techniques for vulnerability detection. We analyze recent advances in feature representation, fine-tuning strategies, generative approaches, and prompt engineering, while highlighting their ability to capture both syntactic and semantic properties of source code. Furthermore, we examine commonly used evaluation metrics and provide a critical discussion of key challenges, including the lack of large-scale real-world datasets, limited vulnerability coverage, class imbalance, interpretability gaps, hallucination, and high computational costs. To address these issues, we outline promising future research directions, such as neuro-symbolic hybrid methods, parameter-efficient fine-tuning, continual learning, cross-language generalization, and explainable AI for vulnerability detection. Unlike previous studies, the present work explores learning paradigms from ML to LLMs using comprehensive evaluation criteria that highlight analytical capability, feature interpretability, and code-context comprehension. By combining these factors, our study addresses the methodological gap between classic feature-based approaches and current LLM-driven reasoning frameworks, providing beneficial insights to develop robust, scalable, and trustworthy software vulnerability detection systems.

Occupational stress is a major concern for employers and organizations as it compromises decision-making and overall safety of workers. Studies indicate that work-stress contributes to severe mental strain, increased accident rates, and in extreme cases, even suicides. This study aims to enhance early detection of occupational stress through machine learning (ML) methods, providing stakeholders with better insights into the underlying causes of stress to improve occupational safety. Utilizing a newly published workplace survey dataset, we developed a novel feature selection pipeline identifying 39 key indicators of work-stress. An ensemble of three ML models achieved a state-of-the-art accuracy of 90.32%, surpassing existing studies. The framework’s generalizability was confirmed through a three-step validation technique: holdout-validation, 10-fold cross-validation, and external-validation with synthetic data generation, achieving an accuracy of 89% on unseen data. We also introduced a 1D-CNN to enable hierarchical and temporal learning from the data. Additionally, we created an algorithm to convert tabular data into texts with 100% information retention, facilitating domain analysis with large language models, revealing that occupational stress is more closely related to the biomedical domain than clinical or generalist domains. Ablation studies reinforced our feature selection pipeline, and revealed sociodemographic features as the most important. Explainable AI techniques identified excessive workload and ambiguity (27%), poor communication (17%), and a positive work environment (16%) as key stress factors. Unlike previous studies relying on clinical settings or biomarkers, our approach streamlines stress detection from simple survey questions, offering a real-time, deployable tool for periodic stress assessment in workplaces.

Artificial intelligence (AI) technologies, including machine learning (ML), deep learning, and large language models, are increasingly applied in medical diagnostics. In rhinology, these tools are being evaluated for tasks such as image interpretation, cytology classification, and clinical decision support. To systematically evaluate the application and diagnostic accuracy of AI technologies in rhinology, with a focus on clinical utility and implementation barriers. This review followed Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) 2020 guidelines. Seventeen full-text studies were screened based on predefined eligibility criteria, focusing on AI applications with diagnostic metrics in rhinology. Data on AI type, diagnostic task, performance outcomes, and study quality were extracted and synthesized narratively. Twelve studies met the inclusion criteria. Image-based diagnostic tools using convolutional neural networks demonstrated high accuracy (81%-99%) in nasal polyp detection, cytology classification, and computed tomography (CT) scan interpretation. ML models using patient-reported data achieved accuracies of 74.5%-85.5% for chronic rhinosinusitis prediction. Large language models like ChatGPT and Gemini were evaluated for clinical question answering, with performance exceeding 80% in some domains. Risk of bias was moderate in most primary studies, and none reported clinical integration beyond prototype stages. AI exhibits promising diagnostic accuracy across several applications in rhinology. However, significant challenges persist, including limited validation, methodological heterogeneity, and lack of clinical implementation. Future research should focus on prospective trials, explainability, and regulatory frameworks to ensure safe integration into clinical workflows.

Sentiment analysis, in the context of digital banking reviews, aims to assess customer satisfaction and support service enhancement. Despite increasing attention to sentiment analysis across domains, Arabic banking reviews remain underexplored. To bridge this gap, we introduce a dataset of 4922 Arabic reviews from three major Saudi digital banks with three sentiment categories positive, negative, or conflict—providing actionable insights for banks. We evaluate the dataset using several machine learning models and four large language models (LLMs)—GPT 3.5, GPT 4, Llama-3-8B-Instruct, and SILMA—using zero-shot (no labeled examples) and few-shot (a few labeled examples) learning strategies. Our results show that GPT 4 performs best among LLMs in few-shot settings, while traditional models still outperform LLMs, with a Voting Classifier achieving 90.24% accuracy. This study contributes a domain-specific dataset and comparative analysis to support research and practical improvements in Arabic digital banking services.

Food is an essential component in living beings and for that we need agriculture and soil type detection is an essential part of agriculture. To help with that we have created a model where the model gives a hybrid decision support system accurately modeled to reduce the increasing risk of crop failure caused by unstable climatic conditions and soil nutrient differences. When the global agricultural environment drops the dependency in traditional farming, this study shows a strong computational methodology that combines mainly three particular layers to provide highly precise guidance. The starting layer in our model uses Random Forest machine learning model that focuses on soil classification based on soil type. The model then checks essential soil parameters that include Nitrogen (N), Phosphorus (P), and Potassium (K) levels along with the pH. The second layer brings the use of a Geospatial API needed for a 10 year longitudinal climate check in the second layer. The data of historical temperature, rainfall with local soil chemistry helps to calculate the environmental problems. The third layer is the Mistral 7B Large Language Model LLM, which is used in practical farming advice. Machine learning handles quantitative data while the LLM gives a practical context so that it offers agricultural related advice to support data results with real farming experience. The output lists the top five probable crops according to climate changes and difficulty risk scores. This dual focus on soil health and climate gives assurance on productive advice and continuity under volatile situations. Validation results indicate that the model performs almost flawlessly with benchmark data. By connecting the fixed set of probabilistic distribution of the Random Forest with the adaptive intelligence of a Large Language Model, the model provides a comprehensive decision-support tool with fewer limitations from the single-model machine learning applications.

Brain tumors (BTs) are spreading very rapidly across the world. Every year, thousands of people die due to deadly brain tumors. Therefore, accurate detection and classification are essential in the treatment of brain tumors. Numerous research techniques have been introduced for BT detection as well as classification based on traditional machine learning (ML) and deep learning (DL). The traditional ML classifiers require hand-crafted features, which is very time-consuming. On the contrary, DL is very robust in feature extraction and has recently been widely used for classification and detection purposes. Therefore, in this work, we propose a hybrid deep learning model called DeepTumorNet for three types of brain tumors (BTs)—glioma, meningioma, and pituitary tumor classification—by adopting a basic convolutional neural network (CNN) architecture. The GoogLeNet architecture of the CNN model was used as a base. While developing the hybrid DeepTumorNet approach, the last 5 layers of GoogLeNet were removed, and 15 new layers were added instead of these 5 layers. Furthermore, we also utilized a leaky ReLU activation function in the feature map to increase the expressiveness of the model. The proposed model was tested on a publicly available research dataset for evaluation purposes, and it obtained 99.67% accuracy, 99.6% precision, 100% recall, and a 99.66% F1-score. The proposed methodology obtained the highest accuracy compared with the state-of-the-art classification results obtained with Alex net, Resnet50, darknet53, Shufflenet, GoogLeNet, SqueezeNet, ResNet101, Exception Net, and MobileNetv2. The proposed model showed its superiority over the existing models for BT classification from the MRI images.