Chemistry | Data Science | Materials Science Accelerating Polymer Discovery with Uncertainty-Guided PGCNN: Explainable AI for Predicting Properties and Mechanistic Insights. July 2, 2024
Bioinformatics | Chemistry | Mass Spectrometry Enhancing Spatial Resolution in Tandem Mass Spectrometry Ion/Ion Reaction Imaging Experiments through Image Fusion. July 2, 2024
Chemistry | Food Science | Machine Learning Image-Based Detection of Adulterants in Milk Using Convolutional Neural Network. July 1, 2024
Chemistry | Pharmaceutical Sciences QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design. July 1, 2024
Chemistry | Pharmaceutical research Prediction of Vacuum Ultraviolet/Ultraviolet Gas-Phase Absorption Spectra Using Molecular Feature Representations and Machine Learning. June 28, 2024
Bioinformatics | Biomedical Engineering | Chemistry Fragment-Fusion Transformer: Deep Learning-Based Discretization Method for Continuous Single-Cell Raman Spectral Analysis. June 27, 2024
Chemistry | Materials Science | Predictive Modeling Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks. June 26, 2024
Chemistry | Pharmaceutical Sciences Highly Accurate and Explainable Predictions of Small-Molecule Antioxidants for Eight In Vitro Assays Simultaneously through an Alternating Multitask Learning Strategy. June 18, 2024
Bioinformatics | Chemistry | Pharmacology Stereochemically-aware bioactivity descriptors for uncharacterized chemical compounds. June 18, 2024
Chemistry | Material Science Addressing the Accuracy-Cost Trade-off in Material Property Prediction Using a Teacher-Student Strategy. June 14, 2024
Artificial Intelligence | Chemistry Deep Kernel learning for reaction outcome prediction and optimization. June 14, 2024
Bioinformatics | Chemistry | Pharmaceutical Sciences Investigating molecular descriptors in cell-penetrating peptides prediction with deep learning: Employing N, O, and hydrophobicity according to the Eisenberg scale. June 13, 2024