Cheminformatics | Chemistry Automated molecular structure segmentation from documents using ChemSAM. March 13, 2024
Cheminformatics | Computational Chemistry PREFER: A New Predictive Modeling Framework for Molecular Discovery. July 24, 2023
Cheminformatics Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation. April 28, 2023
Cheminformatics | Drug Discovery | Material Science Magicmol: a light-weighted pipeline for drug-like molecule evolution and quick chemical space exploration. April 26, 2023
Biomedical | Cheminformatics Novel Molecular Representations Using Neumann-Cayley Orthogonal Gated Recurrent Unit. April 19, 2023
Cheminformatics | Computer-Aided Drug Discovery SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation. February 16, 2023
Cheminformatics | Medicinal Chemistry Chemical named entity recognition in the texts of scientific publications using the naïve Bayes classifier approach. August 16, 2022
Biotechnology | Cheminformatics | Drug Discovery | Material Science Small Molecule Generation via Disentangled Representation Learning. May 5, 2022
Cheminformatics | Deep Chemistry | Drug design Unsupervised Learning in Drug Design from Self-Organization to Deep Chemistry. March 10, 2022
Cheminformatics | Computational Chemistry | Drug Discovery GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics. September 26, 2021
Cheminformatics SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning. March 15, 2021
Cheminformatics | Machine Learning | Pharmaceutical Sciences Generative chemistry: drug discovery with deep learning generative models. February 5, 2021