Bioinformatics | Biology | Chemistry A universal framework for accurate and efficient geometric deep learning of molecular systems. November 6, 2023
Bioinformatics | Chemistry | Pharmacology FG-BERT: a generalized and self-supervised functional group-based molecular representation learning framework for properties prediction. November 6, 2023
Chemistry | Materials Science Direct prediction of gas adsorption via spatial atom interaction learning. November 4, 2023
Chemistry | Materials Science | Physics An invertible, invariant crystal representation for inverse design of solid-state materials using generative deep learning. November 3, 2023
Chemistry | Computer Science | Pharmaceutical Sciences DeepSA: a deep-learning driven predictor of compound synthesis accessibility. November 3, 2023
Chemistry | Materials Science Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach. November 1, 2023
Chemistry | Pharmaceutical Sciences Raman spectroscopy-based prediction of ofloxacin concentration in solution using a novel loss function and an improved GA-CNN model. October 31, 2023
Chemistry | Materials Science | Physics Anion optimization for bifunctional surface passivation in perovskite solar cells. October 31, 2023
Chemistry | Polymer Science GFN-xTB Based Computations Provide Comprehensive Insights into Emulsion Radiation-Induced Graft Polymerization. October 31, 2023
Bioinformatics | Chemistry | Drug Discovery Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening. October 26, 2023
Chemistry | Environmental Science Nano-Structural Superwetting Surfaces for Highly Reliable On-Site Detection of Bisphenol A. October 25, 2023
Bioinformatics | Chemistry | Oncology | Pharmacology Combined Deep Learning and Molecular Modeling Techniques on the Virtual Screening of New mTOR Inhibitors from the Thai Mushroom Database. October 23, 2023