Chemistry | Materials Science Deep Learning and Infrared Spectroscopy: Representation Learning with a β-Variational Autoencoder. June 21, 2022
Chemistry | Drug Development | Pharmaceutical Sciences Generating and screening de novo compounds against given targets using ultrafast deep learning models as core components. June 20, 2022
Chemistry | Materials Science | Molecular Biology Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring. June 13, 2022
Artificial Intelligence | Chemistry | Food Science Olive oil classification with Laser-induced fluorescence (LIF) spectra using 1-dimensional convolutional neural network and dual convolution structure model. June 11, 2022
Chemistry MolNet: A Chemically Intuitive Graph Neural Network for Prediction of Molecular Properties. June 9, 2022
Chemistry | Machine Learning | Molecular Biology Deep Reinforcement Learning for Molecular Inverse Problem of Nuclear Magnetic Resonance Spectra to Molecular Structure. June 9, 2022
Chemistry Identifying molecular functional groups of organic compounds by deep learning of NMR data. June 8, 2022
Chemistry | Materials Science Conductivity prediction model for ionic liquids using machine learning. June 8, 2022
Biology | Chemistry Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task. June 6, 2022
Chemistry | Machine Learning | Materials Science Accurate Prediction of Voltage of Battery Electrode Materials Using Attention-Based Graph Neural Networks. June 6, 2022
Chemistry | Electrical Engineering | Materials Science Efficient Adversarial Generation of Thermally Activated Delayed Fluorescence Molecules. June 6, 2022
Chemistry | Computer Science | Materials Science Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66. June 2, 2022