Chemistry | Materials Science COMPAS-3: a dataset of -condensed polybenzenoid hydrocarbons. May 17, 2024
Other Analyzing the Accuracy of Critical Micelle Concentration Predictions Using Deep Learning. October 10, 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 | Drug Discovery | Pharmacology Attention-Based Graph Neural Network for Molecular Solubility Prediction. January 30, 2023
Bioinformatics | Drug design | Pharmacology A deep learning method for predicting molecular properties and compound-protein interactions. August 22, 2022
Chemistry MolNet: A Chemically Intuitive Graph Neural Network for Prediction of Molecular Properties. June 9, 2022
Chemistry | Drug Discovery Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning. December 22, 2019
Chemistry | Pharmacology Enhanced Deep-Learning Prediction of Molecular Properties via Augmentation of Bond Topology. August 23, 2019
Cheminformatics | Pharmaceutical Sciences Deep Convolutional Neural Networks for the Prediction of Molecular Properties: Challenges and Opportunities Connected to the Data. February 24, 2019
Computational Chemistry | Machine Learning | Molecular Science Deep Generative Models for Molecular Science. December 18, 2018
Chemoinformatics | Pharmacology Deep architectures and deep learning in chemoinformatics: the prediction of aqueous solubility for drug-like molecules. November 13, 2018
Biomarker Development | Drug Discovery druGAN: An Advanced Generative Adversarial Autoencoder Model for de Novo Generation of New Molecules with Desired Molecular Properties in Silico. September 14, 2018