Permutation Invariant Graph-to-Sequence Model for Template-Free Retrosynthesis and Reaction Prediction

Valid, Plausible, and Diverse Retrosynthesis Using Tied Two-Way Transformers with Latent Variables

(2021) Eunji Kim et al.   Journal of Chemical Information and Modeling

Meta Learning for Low-Resource Molecular Optimization

(2021) Jiahao Wang et al.   Journal of Chemical Information and Modeling

RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions

(2021) Xiaorui Wang et al.   CHEMICAL ENGINEERING JOURNAL

Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits

(2021) Mikołaj Sacha et al.   Journal of Chemical Information and Modeling

Molecular graph enhanced transformer for retrosynthesis prediction

(2021) Kelong Mao et al.   NEUROCOMPUTING

Enhancing Retrosynthetic Reaction Prediction with Deep Learning using Multiscale Reaction Classification

(2019) Javier L. Baylon et al.   Journal of Chemical Information and Modeling

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

(2019) Connor W. Coley et al.   Journal of Chemical Information and Modeling

Analyzing Learned Molecular Representations for Property Prediction

(2019) Kevin Yang et al.   Journal of Chemical Information and Modeling

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

(2019) Philippe Schwaller et al.   ACS Central Science

Predicting Retrosynthetic Reactions Using Self-Corrected Transformer Neural Networks

(2019) Shuangjia Zheng et al.   Journal of Chemical Information and Modeling

“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models

(2018) Philippe Schwaller et al.   Chemical Science

Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models

(2017) Bowen Liu et al.   ACS Central Science

Computer-Assisted Retrosynthesis Based on Molecular Similarity

(2017) Connor W. Coley et al.   ACS Central Science

Computer-Assisted Synthetic Planning: The End of the Beginning

(2016) Sara Szymkuć et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling