Cheminformatics Building attention and edge message passing neural networks for bioactivity and physical-chemical property prediction. January 12, 2021
Cheminformatics VAE-Sim: A Novel Molecular Similarity Measure Based on a Variational Autoencoder. August 5, 2020
Cheminformatics | Computer Science | Drug Discovery Predicting Binding from Screening Assays with Transformer Network Embeddings. June 22, 2020
Cheminformatics | Endocrinology Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction. April 23, 2019
Cheminformatics | Drug Discovery De Novo Molecule Design by Translating from Reduced Graphs to SMILES. March 25, 2019
Cheminformatics | Pharmaceutical Sciences Deep Convolutional Neural Networks for the Prediction of Molecular Properties: Challenges and Opportunities Connected to the Data. February 24, 2019
Cheminformatics | Drug Discovery Molecular graph convolutions: moving beyond fingerprints. November 13, 2018
Artificial Intelligence | Cheminformatics | Toxicology Toxic Colors: The Use of Deep Learning for Predicting Toxicity of Compounds Merely from Their Graphic Images. August 27, 2018