Chemistry | Pharmaceutical Sciences Convolutional neural network-based evaluation of chemical maps obtained by fast Raman imaging for prediction of tablet dissolution profiles. May 31, 2023
Chemistry | Materials Science Segmentation and Morphology Computation of a Spiky Nanoparticle Using the Hourglass Neural Network. May 30, 2023
Bioinformatics | Chemistry | Medical Imaging Deep Learning Approach for Dynamic Sampling for Multichannel Mass Spectrometry Imaging. May 30, 2023
Chemistry | Energy | Materials Science | Nanotechnology Three-dimensional nanoimaging of fuel cell catalyst layers. May 30, 2023
Chemistry | Chromatography | Machine Learning Retention time prediction for chromatographic enantioseparation by quantile geometry-enhanced graph neural network. May 29, 2023
Chemistry | Computer Science Retrosynthesis prediction using an end-to-end graph generative architecture for molecular graph editing. May 25, 2023
Chemistry | Computational Chemistry Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes. May 22, 2023
Chemistry | Drug Discovery | Quantum computing Hybrid quantum-classical machine learning for generative chemistry and drug design. May 22, 2023
Chemistry | Material Science Harnessing Shannon entropy-based descriptors in machine learning models to enhance the prediction accuracy of molecular properties. May 21, 2023
Chemistry NMR spectrum prediction for dynamic molecules by machine learning: A case study of trefoil knot molecule. May 17, 2023
Chemistry | Computational Science | Materials Science Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning. May 16, 2023
Chemistry | Materials Science | Renewable Energy In Silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol. May 16, 2023