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PubMed1991

A machine learning approach to computer-aided molecular design.

Preliminary results of a machine learning application concerning computer-aided molecular design applied to drug discovery are presented. The artificial intelligence techniques of machine learning use a sample of active and inactive compounds, which is viewed as a set of positive and negative examples, to allow the induction of a molecular model characterizing the interaction between the compounds and a target molecule. The algorithm is based on a twofold phase. In the first one--the specialization step--the program identifies a number of active/inactive pairs of compounds which appear to be the most useful in order to make the learning process as effective as possible and generates a dictionary of molecular fragments, deemed to be responsible for the activity of the compounds. In the second phase--the generalization step--the fragments thus generated are combined and generalized in order to select the most plausible hypothesis with respect to the sample of compounds. A knowledge base concerning physical and chemical properties is utilized during the inductive process.

Amino Acid Sequence↗

PubMed2026

Antimicrobial resistance analysis of Klebsiella pneumoniae bloodstream infections based on a random forest algorithm: a longitudinal study based on data from tertiary hospitals in China from 2012 to 2023.

BACKGROUND: Bloodstream infections (BSIs) caused by Klebsiella pneumoniae pose a significant global health burden, complicated by rising antimicrobial resistance (AMR). This study aimed to characterize resistance patterns, identify predictors of carbapenem resistance, and develop a machine learning model to predict patient outcomes. METHODS: In a retrospective analysis of 109 279 K. pneumoniae BSIs from tertiary hospitals in China (2012-2023), 11 000 isolates underwent whole-genome sequencing (WGS) and antimicrobial susceptibility testing. Cox proportional hazards and logistic regression models identified predictors of 30-day mortality and carbapenem-resistant K. pneumoniae (CRKP), respectively. A random forest model predicted AMR trends and outcomes, evaluated by accuracy, precision, recall, and ROC-AUC using R Studio (R Studio, Inc., Boston, MA, USA). RESULTS: Carbapenem resistance occurred in 32.3% of isolates, with rates of 41.9% for third-generation cephalosporins and 41.2% for fluoroquinolones. Among sequenced isolates, ST11 with blaKPC was the dominant CRKP genotype (12.0%). blaKPC (OR 3.97, 95% CI 3.10-5.11) and blaNDM (OR 2.80, 95% CI 2.07-3.71) strongly predicted carbapenem resistance; ICU admission predicted 30-day mortality (HR 2.10, 95% CI 1.80-2.46, p<0.001). Mortality was higher in CRKP (40.2%) vs. susceptible cases (21.5%). The random forest model achieved 89.2% accuracy and 0.92 ROC-AUC, with drug share, age, and CRKP status as top predictors. CONCLUSIONS: CRKP, especially ST11-blaKPC, drives excess mortality. Key predictors highlight the urgency for enhanced AMR surveillance and targeted therapy.

Humans↗

PubMed2025

Liquid Biopsy-Multiomics Link Adhesion Pathway Dysregulation to Kidney Injury Severity.

INTRODUCTION: Severe acute kidney injury (AKI) is strongly associated with the risk of developing chronic kidney disease; however, little is known about the cell type-specific mechanisms driving kidney injury severity. METHODS: In this multicenter observational study, we used clinically obtained liquid biopsy proteomics and machine learning (ML) to predict severe outcomes in patients with COVID-associated and non-COVID AKI. Further, we orthogonally combined 169 urine proteomics with 437 plasma proteomics samples and 40 urine sediment single-cell transcriptomics samples to identify complementary dysregulated mechanisms. RESULTS: Using a 10-fold cross-validated random forest algorithm, we identified a set of urinary proteins that demonstrate predictive power for both discovery and validation set with AUC of 87% and 76%, respectively. These predictive proteomics features obtained demonstrate that cell adhesion and autophagy-associated pathways are uniquely impacted in severe AKI. Differentially abundant proteins (DAPSs) associated with these pathways are highly expressed in cells of the juxtamedullary nephron, endothelial cells (ECs), and podocytes, indicating that these kidney cell types could be potential targets. Single-cell transcriptomic analysis in the in vitro model of kidney organoids infected with SARS-CoV-2 reveal dysregulation of extracellular matrix (ECM) organization in multiple nephron segments, recapitulating the clinically observed fibrotic response across multiomics datasets. Ligand-receptor interaction analysis of the podocyte and tubule organoid clusters shows significant reduction and loss of interaction between integrins and basement membrane receptors in the infected kidney organoids. CONCLUSION: Collectively, these data suggest that ECM degradation and adhesion-associated mechanisms could be the main driver of severe kidney injury.

AKI↗

PubMed2002

A data-mining approach to spacer oligonucleotide typing of Mycobacterium tuberculosis.

MOTIVATION: The Direct Repeat (DR) locus of Mycobacterium tuberculosis is a suitable model to study (i) molecular epidemiology and (ii) the evolutionary genetics of tuberculosis. This is achieved by a DNA analysis technique (genotyping), called sp acer oligo nucleotide typing (spoligotyping ). In this paper, we investigated data analysis methods to discover intelligible knowledge rules from spoligotyping, that has not yet been applied on such representation. This processing was achieved by applying the C4.5 induction algorithm and knowledge rules were produced. Finally, a Prototype Selection (PS) procedure was applied to eliminate noisy data. This both simplified decision rules, as well as the number of spacers to be tested to solve classification tasks. In the second part of this paper, the contribution of 25 new additional spacers and the knowledge rules inferred were studied from a machine learning point of view. From a statistical point of view, the correlations between spacers were analyzed and suggested that both negative and positive ones may be related to potential structural constraints within the DR locus that may shape its evolution directly or indirectly. RESULTS: By generating knowledge rules induced from decision trees, it was shown that not only the expert knowledge may be modeled but also improved and simplified to solve automatic classification tasks on unknown patterns. A practical consequence of this study may be a simplification of the spoligotyping technique, resulting in a reduction of the experimental constraints and an increase in the number of samples processed.

Algorithms↗

PubMed1999

Three machine learning techniques for automatic determination of rules to control locomotion.

Automatic prediction of gait events (e.g., heel contact, flat foot, initiation of the swing, etc.) and corresponding profiles of the activations of muscles is important for real-time control of locomotion. This paper presents three supervised machine learning (ML) techniques for prediction of the activation patterns of muscles and sensory data, based on the history of sensory data, for walking assisted by a functional electrical stimulation (FES). Those ML's are: 1) a multilayer perceptron with Levenberg-Marquardt modification of backpropagation learning algorithm; 2) an adaptive-network-based fuzzy inference system (ANFIS); and 3) a combination of an entropy minimization type of inductive learning (IL) technique and a radial basis function (RBF) type of artificial neural network with orthogonal least squares learning algorithm. Here we show the prediction of the activation of the knee flexor muscles and the knee joint angle for seven consecutive strides based on the history of the knee joint angle and the ground reaction forces. The data used for training and testing of ML's was obtained from a simulation of walking assisted with an FES system [39]. The ability of generating rules for an FES controller was selected as the most important criterion when comparing the ML's. Other criteria such as generalization of results, computational complexity, and learning rate were also considered. The minimal number of rules and the most explicit and comprehensible rules were obtained by ANFIS. The best generalization was obtained by the IL and RBF network.

Algorithms↗

PubMed2002

Individuality of handwriting.

Motivated by several rulings in United States courts concerning expert testimony in general, and handwriting testimony in particular, we undertook a study to objectively validate the hypothesis that handwriting is individual. Handwriting samples of 1,500 individuals, representative of the U.S. population with respect to gender, age, ethnic groups, etc., were obtained. Analyzing differences in handwriting was done by using computer algorithms for extracting features from scanned images of handwriting. Attributes characteristic of the handwriting were obtained, e.g., line separation, slant, character shapes, etc. These attributes, which are a subset of attributes used by forensic document examiners (FDEs), were used to quantitatively establish individuality by using machine learning approaches. Using global attributes of handwriting and very few characters in the writing, the ability to determine the writer with a high degree of confidence was established. The work is a step towards providing scientific support for admitting handwriting evidence in court. The mathematical approach and the resulting software also have the promise of aiding the FDE.

Adolescent↗

PubMed2026

Machine learning-ready genomic biomarkers: ATF3 polymorphisms predict postoperative analgesic demand through AI-compatible phenotyping.

PURPOSE: To determine whether ATF3 polymorphisms can serve as genetic biomarkers for machine learning-based precision analgesia by establishing a genotype-phenotype association suitable for predictive modeling of postoperative opioid requirements. METHODS: In a prospective cohort of 167 adults undergoing abdominal surgery, ATF3 SNPs rs3122721 and rs3125293 were genotyped. A structured dataset architecture was developed to represent genetic profiles as input features for supervised learning models, enabling translational analysis of genotype‑dependent opioid consumption over 72 h. RESULTS: Patients with homozygous genotypes of the ATF3 SNPs had significantly higher opioid requirements than non‑carriers, despite reporting similar subjective pain scores. This consistent genotype‑dependent pattern provided a clinically relevant phenotype suitable for integration into predictive algorithms. CONCLUSION: ATF3 genotyping offers a promising biomarker for computationally informed precision analgesia. By linking genomic variability to clinically meaningful outcomes within a structured clinical and genomic framework, this approach supports the future development of risk-stratified clinical decision-support systems to optimize postoperative pain management.Trial registration ChiCTR1900021991, registered 30 April 2019. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at https://doi.org/10.1007/s13755-026-00480-9.

ATF3↗

PubMed2026

The Role of Artificial Intelligence for Intimate Partner Violence Prevention: A Systematic Review.

INTRODUCTION: Intimate partner violence (IPV), encompassing physical, sexual, emotional and economic abuse, remains a pervasive global health concern. Traditional prevention efforts face obstacles such as underreporting, delayed detection and limited personalised support. Emerging artificial intelligence (AI) approaches offer new opportunities to enhance IPV prevention. AIM: This systematic review maps and synthesises evidence on AI-driven tools in IPV prevention based on studies published between 2004 and 2024. METHODS: Following PRISMA 2020 guidelines and PROSPERO registration, we searched PubMed, Embase, CINAHL, PsycINFO, IEEE Xplore and Web of Science. Eligible studies explicitly evaluated AI technologies targeting IPV prediction, screening, intervention or support delivery. Study quality was appraised using the Mixed Methods Appraisal Tool (MMAT). RESULTS: Of 1304 records initially identified, 41 studies met eligibility criteria. AI applications ranged from machine learning (ML) for risk prediction and natural language processing (NLP) for IPV detection in clinical and social media data, to image analysis for forensic evaluation and chatbot-based support. Predictive modelling demonstrated strong discriminative performance, while NLP-based screening detected IPV with notable sensitivity. Chatbots showed feasibility and user acceptability, but evidence of their direct impact on reducing IPV incidence was limited, with one randomised controlled trial showing a modest reduction. Key challenges identified included algorithmic bias, data privacy risks and barriers to integration across health and social care systems. DISCUSSION: AI-informed interventions show promise for improving IPV detection, risk assessment, and scalable support, but questions remain about long-term effectiveness, ethical fairness, transparency and equitable implementation. Future interdisciplinary research should address these concerns to responsibly deploy AI in IPV prevention. RELEVANCE TO CLINICAL PRACTICE: The findings highlight the importance of trauma-informed, culturally responsive care and provider training in AI applications. Nurse-led innovation and policy advocacy will be crucial for safe, equitable integration of AI in IPV prevention.

Artificial Intelligence↗

PubMed2000

Learning in higher order Boltzmann machines using linear response.

We introduce an efficient method for learning and inference in higher order Boltzmann machines. The method is based on mean field theory with the linear response correction. We compute the correlations using the exact and the approximated method for a fully connected third order network of ten neurons. In addition, we compare the results of the exact and approximate learning algorithm. Finally we use the presented method to solve the shifter problem. We conclude that the linear response approximation gives good results as long as the couplings are not too large.

Artificial Intelligence↗

PubMed2003

Metabolic fingerprinting of salt-stressed tomatoes.

The aim of this study was to adopt the approach of metabolic fingerprinting through the use of Fourier transform infrared (FT-IR) spectroscopy and chemometrics to study the effect of salinity on tomato fruit. Two varieties of tomato were studied, Edkawy and Simge F1. Salinity treatment significantly reduced the relative growth rate of Simge F1 but had no significant effect on that of Edkawy. In both tomato varieties salt-treatment significantly reduced mean fruit fresh weight and size class but had no significant affect on total fruit number. Marketable yield was however reduced in both varieties due to the occurrence of blossom end rot in response to salinity. Whole fruit flesh extracts from control and salt-grown tomatoes were analysed using FT-IR spectroscopy. Each sample spectrum contained 882 variables, absorbance values at different wavenumbers, making visual analysis difficult and therefore machine learning methods were applied. The unsupervised clustering method, principal component analysis (PCA) showed no discrimination between the control and salt-treated fruit for either variety. The supervised method, discriminant function analysis (DFA) was able to classify control and salt-treated fruit in both varieties. Genetic algorithms (GA) were applied to identify discriminatory regions within the FT-IR spectra important for fruit classification. The GA models were able to classify control and salt-treated fruit with a typical error, when classifying the whole data set, of 9% in Edkawy and 5% in Simge F1. Key regions were identified within the spectra corresponding to nitrile containing compounds and amino radicals. The application of GA enabled the identification of functional groups of potential importance in relation to the response of tomato to salinity.

Algorithms↗

PubMedDate not supplied

User-requirements driven learning.

This paper describes an approach for deriving classification knowledge from databases, taking into account user preferences. These preferences especially concern the trade-off between different kinds of costs and performance indicators of the classification scheme to be developed. We analyze what knowledge, provided by the user, can be used at various stages of the machine learning process to influences the development of the classifier. We restrict ourselves in this paper mainly to the generation of classification trees.

Algorithms↗

PubMed1999

Boosted mixture of experts: an ensemble learning scheme.

We present a new supervised learning procedure for ensemble machines, in which outputs of predictors, trained on different distributions, are combined by a dynamic classifier combination model. This procedure may be viewed as either a version of mixture of experts (Jacobs, Jordan, Nowlan, & Hintnon, 1991), applied to classification, or a variant of the boosting algorithm (Schapire, 1990). As a variant of the mixture of experts, it can be made appropriate for general classification and regression problems by initializing the partition of the data set to different experts in a boostlike manner. If viewed as a variant of the boosting algorithm, its main gain is the use of a dynamic combination model for the outputs of the networks. Results are demonstrated on a synthetic example and a digit recognition task from the NIST database and compared with classifical ensemble approaches.

Algorithms↗

PubMed1999

Decision tree-based formation of consensus protein secondary structure prediction.

MOTIVATION: Prediction of protein secondary structure provides information that is useful for other prediction methods like fold recognition and ab initio 3D prediction. A consensus prediction constructed from the output of several methods should yield more reliable results than each of the individual methods. METHOD: We present an approach that reveals subtle but systematic differences in the output of different secondary structure prediction methods allowing the derivation of coherent consensus predictions. The method uses a machine learning technique that builds decision trees from existing data. RESULTS: The first results of our analysis show that consensus prediction of protein secondary structure may be improved both quantitatively and qualitatively.

Algorithms↗

PubMed2000

Assessing rbf networks using DELVE.

In this paper, different methods for training radial basis function (RBF) networks for regression problems are described and illustrated. Then, using data from the DELVE archive, they are empirically compared with each other and with some other well known methods for machine learning. Each of the RBF methods performs well on at least one DELVE task, but none are as consistent as the best of the other non-RBF methods.

Algorithms↗

PubMed2026

Data-driven approaches in green microbiology: strategies for plant growth-promoting bacteria.

Plant growth-promoting bacteria (PGPB) are gaining attention as scalable biological solutions to enhance crop productivity and resilience. However, accurately identifying and characterizing PGPB remains challenging, particularly under variable environmental conditions where microbial functions are context-dependent and shaped by complex plant-microbe interactions. Advances in high-throughput sequencing have shifted the field from culture-dependent approaches to genome-informed strategies, enabling large-scale taxonomic and functional profiling. Although trait-based databases support the prediction of plant-beneficial genes, they capture only a fraction of the underlying biological complexity and often require labor-intensive analyses. Machine learning (ML) and deep learning (DL) have emerged as powerful tools to integrate genomic, physiological, and ecological data, enabling the prioritization of candidate strains with plant growth-promoting potential. To evaluate advances in the field, we conducted a systematic review of studies integrating ML and DL with PGPB characterization, assessing algorithm selection, performance, and target plant systems. Across 248 observations, only 6.0% of studies directly addressed PGPB screening, whereas the majority (77.4%) focused on plant disease detection, revealing a substantial gap in the application of AI to beneficial microorganisms for plant growth. Convolutional neural networks (CNNs) were the most frequently applied algorithms, largely driven by image-based phenotyping tasks. Overall, the field is constrained by limited datasets, high computational demands, and challenges in modeling multispecies and host-associated interactions. We highlight the need for integrative and interpretable ML and DL frameworks that bridge genomic data and functional validation. Such approaches represent a promising path toward scalable, data-driven discovery and deployment of bioinoculants in sustainable agriculture.

Agriculture↗

PubMed1999

Neurofuzzy adaptive controlling of selective stimulation for FES: a case study.

A controller was designed for the selective stimulation of the sciatic nerve with a multiple contact cuff electrode to generate a desired torque in the ankle joint of cat. The design integrates three approaches, artificial neural network (ANN) modeling, fuzzy logical adaptation, and geometrical mapping. The geometrical mapping refers to the vector transformation from the joint coordinates to the virtual muscle coordinates which have been conceptually developed to represent the major recruitment features of contact-based functional units in the physical plant. This method reduces the complexity of generating a data set for training the neural network in the feedforward path and implementing the on-line learning algorithm embedded in the feedback loop. The controller was evaluated by computer simulation with the experimental data obtained from the torque generation in five acute cats. The results show that the ANN-based feedforward is capable of predicting 65% of a given desired isometric torque, and the fuzzy logical machine is able to provide suitable gains for feedback modulation to reduce the error from 35 to 8.5% and produce a robust control.

Animals↗

PubMed1998

Medical diagnostic system using Fuzzy Coloured Petri Nets under uncertainty.

We propose a medical diagnostic system using Fuzzy Coloured Petri Nets (FCPN) in this paper. For complex real-world knowledge Fuzzy Petri Net (FPN) models have been proposed to perform fuzzy reasoning automatically. However, in the Petri Net we have to represent all kinds of processes by separate subnets even though the process has the same behavior of other one. Real-world knowledge often contains many parts which are similar, but not identical. This means that the total PTN becomes very large. The kind of problems may be annoying for a small system, and it may be catastrophic for the description of large-scale system. To avoid this kind of problems we propose a learning and reasoning method using FCPNs under uncertainty. On the other hand to correct the rules of knowledge-based system hand-built classifier and empirical learning method both based on domain theory have been proposed as machine learning methods, where there is a significant gap between the knowledge-intensive approach in the former and the virtually knowledge-free approach in the later. To resolve such problems simultaneously we propose a hybrid learning method which is built on the top of knowledge-based FCPN and Genetic Algorithms (GA). To verify the validity and the effectiveness of the proposed system, we have successfully applied it to the diagnosis of intervertebral diseases.

Algorithms↗

PubMed1999

Improving the efficiency of a user-driven learning system with reconfigurable hardware. Application to DNA splicing.

This paper describes a new approach to problem solving by splitting up problem component parts between software and hardware. Our main idea arises from the combination of two previously published works. The first one proposed a conceptual environment of concept modelling in which the machine and the human expert interact. The second one reported an algorithm based on reconfigurable hardware system which outperforms any kind of previously published genetic data base scanning hardware or algorithms. Here we show how efficient the interaction between the machine and the expert is when the concept modelling is based on reconfigurable hardware system. Their cooperation is thus achieved with an real time interaction speed. The designed system has been partially applied to the recognition of primate splice junctions sites in genetic sequences.

Algorithms↗