Chemistry | Pharmaceutical Sciences REINVENT 2.0: An AI Tool for De Novo Drug Design. October 29, 2020
Chemistry | Quantum Mechanics Generating transition states of isomerization reactions with deep learning. October 28, 2020
Chemistry | Photochemistry | Quantum Chemistry Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space. October 23, 2020
Chemistry | Data Science | Pharmaceutical Sciences Accurate predictions of aqueous solubility of drug molecules the multilevel graph convolutional network (MGCN) and SchNet architectures. October 16, 2020
Chemistry | Computational Chemistry Prediction of Energetic Material Properties from Electronic Structure Using 3D Convolutional Neural Networks. October 15, 2020
Chemistry | Machine Learning | Quantum Chemistry OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features. October 2, 2020
Chemistry | Data Science | Environmental Science Effectiveness of groundwater heavy metal pollution indices studies by deep-learning. September 30, 2020
Chemistry Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates. September 26, 2020
Chemistry | Materials Science | Nanotechnology Generating Multiscale Amorphous Molecular Structures Using Deep Learning: A Study in 2D. September 24, 2020
Biology | Chemistry | Oncology Recent Advances in Drug Discovery and Cancer Diagnoses. September 22, 2020
Bioinformatics | Chemistry | Pharmacology Convolutional architectures for virtual screening. September 17, 2020
Chemistry | Environmental Science | Toxicology Key Physicochemical Properties Dictating Gastrointestinal Bioaccessibility of Microplastics-Associated Organic Xenobiotics: Insights from a Deep Learning Approach. September 15, 2020