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
Chemistry | Computer Science Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural Networks. June 6, 2024
Chemistry | Physics Accelerating Molecular Vibrational Spectra Simulations with a Physically Informed Deep Learning Model. June 3, 2024
Artificial Intelligence | Chemistry | Physcial Chemistry General Aqueous System Simulation through an AI-Embedded Metaverse Chemistry Laboratory. May 30, 2024
Chemistry | Computational Biology | Drug design AnoChem: Prediction of chemical structural abnormalities based on machine learning models. May 29, 2024
Chemistry | Earth Sciences | Materials Science Non-negative matrix factorization-aided phase unmixing and trace element quantification of STEM-EDXS data. May 28, 2024
Chemistry | Materials Science Deep learning prediction and experimental investigation of specific capacitance of nitrogen-doped porous biochar. May 27, 2024