AIMC Topic: Machine Learning

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General Chemically Intuitive Atom- and Bond-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction.

Journal of chemical information and modeling Jun 17, 2025
We demonstrate the usefulness of general atom- and bond-level density functional theory (DFT) descriptors to enhance the performance of neural networks for general reaction condition prediction. We treat condition prediction as a multiclass classific...
Density Functional Theory Neural Networks, Computer Machine Learning
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Predicting 14-day readmission in middle-aged and elderly patients with pneumonia using emergency department data: a multicentre retrospective cohort study with a survival machine learning approach.

BMJ open Jun 17, 2025
OBJECTIVES: Unplanned pneumonia readmissions increase patient morbidity, mortality and healthcare costs. Among pneumonia patients, the middle-aged and elderly (≥45 years old) have a significantly higher risk of readmission compared with the young. Gi...
Pneumonia Emergency Service, Hospital Aged Retrospective Studies Patient Readmission Middle Aged Aged, 80 and over Female Humans Risk Assessment Male Risk Factors Machine Learning Taiwan
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Development and interpretation of machine learning-based prognostic models for predicting high-risk prognostic pathological components in pulmonary nodules: integrating clinical features, serum tumor marker and imaging features.

Journal of cancer research and clinical oncology Jun 17, 2025
BACKGROUND: With the improvement of imaging, the screening rate of Pulmonary nodules (PNs) has further increased, but their identification of High-Risk Prognostic Pathological Components (HRPPC) is still a major challenge. In this study, we aimed to ...
Humans Machine Learning Prognosis Retrospective Studies Multiple Pulmonary Nodules Male Aged Tomography, X-Ray Computed Solitary Pulmonary Nodule Adult Female Middle Aged Biomarkers, Tumor Lung Neoplasms
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Enhanced cardiovascular risk prediction in the Western Pacific: A machine learning approach tailored to the Malaysian population.

PloS one Jun 17, 2025
BACKGROUND: Cardiovascular disease (CVD) is a significant public health challenge in the Western Pacific region, including Malaysia.
Malaysia Bayes Theorem Humans Heart Disease Risk Factors Machine Learning Middle Aged Algorithms Adult Female Male Risk Assessment Risk Factors Cardiovascular Diseases Support Vector Machine Aged
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Linear and nonlinear features of EEG microstate associated with insomnia.

Sleep medicine Jun 16, 2025
BACKGROUND: Numerous studies have revealed abnormalities in EEG microstate in insomnia, primarily quantified using linear features, whereas nonlinear metrics remain underexplored. This study aimed to compare linear and nonlinear features and further ...
Nonlinear Dynamics Sleep Initiation and Maintenance Disorders Female Entropy Young Adult Adult Male Humans Support Vector Machine Machine Learning Electroencephalography
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Machine learning strategies for multi-label pre-diagnosis of diseases with superficial data.

Computer methods and programs in biomedicine Jun 16, 2025
BACKGROUND AND OBJECTIVE: General practice (GP) pre-diagnosis, a key task in disease triage, directs patients to suitable departments despite limited data and multi-label classification challenges. To address this issue, a framework with dimensionali...
Humans Neural Networks, Computer Machine Learning Diagnosis, Computer-Assisted Algorithms Support Vector Machine Retrospective Studies General Practice Electronic Health Records
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The continuous evolution of biomolecular force fields.

Structure (London, England : 1993) Jun 16, 2025
Biomolecular force fields have continuously evolved to improve their accuracy and broaden their applications in biological and therapeutic discoveries. The rapid adaptation of advanced computational technology, in particular the recent deep learning ...
Deep Learning Proteins Models, Molecular Machine Learning Molecular Dynamics Simulation
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LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery.

The journal of physical chemistry letters Jun 16, 2025
Atomic charge is crucial in drug design for analyzing reactive sites and interactions between ligands and targets. While quantum mechanical methods offer high accuracy, they are generally computationally costly. Conversely, empirical approaches, whil...
Machine Learning Drug Discovery Quantum Theory Ligands Receptors, Androgen
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Exploring T-cell metabolism in tuberculosis: development of a diagnostic model using metabolic genes.

European journal of medical research Jun 16, 2025
OBJECTIVES: The early diagnosis and immunoregulatory mechanisms of active tuberculosis (ATB) and latent tuberculosis infection (LTBI) remain unclear, and the role of metabolic genes in host-pathogen interactions requires further investigation.
Gene Expression Profiling Tuberculosis Humans Latent Tuberculosis Machine Learning T-Lymphocytes Female Male Adult Middle Aged
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Next-generation cancer therapeutics: unveiling the potential of liposome-based nanoparticles through bioinformatics.

Mikrochimica acta Jun 16, 2025
Cancer remains one of the most deadly diseases in the world, requiring constant growth and improvements in therapeutic strategies. Traditional cancer treatments, such as chemotherapy, radiotherapy, and surgery, have limitations like off-target releas...
Nanoparticles Molecular Dynamics Simulation Liposomes Humans Machine Learning Neoplasms Molecular Docking Simulation Antineoplastic Agents Computational Biology
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