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
Chemistry | Computational Biology | Food Safety DeepRA: A novel deep learning-read-across framework and its application in non-sugar sweeteners mutagenicity prediction. June 13, 2024
Bioinformatics | Chemistry | Pharmacology Topological regression as an interpretable and efficient tool for quantitative structure-activity relationship modeling. June 13, 2024
Chemical Engineering | Chemistry | Machine Learning Unsupervised manifold embedding to encode molecular quantum information for supervised learning of chemical data. June 11, 2024
Chemistry | Computer Science | Pharmaceutical Science Graph Neural Networks with Multi-Features for Predicting Cocrystals Using APIs and coformers Interactions. June 7, 2024
Biology | Chemistry | Materials Science Fast Pure Shift NMR Spectroscopy Using Attention-Assisted Deep Neural Network. June 6, 2024