Artificial Intelligence for Retrosynthesis Prediction

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

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

Intelligent generation of optimal synthetic pathways based on knowledge graph inference and retrosynthetic predictions using reaction big data

(2021) Joonsoo Jeong et al.   Journal of the Taiwan Institute of Chemical Engineers

Reward is enough

(2021) David Silver et al.   ARTIFICIAL INTELLIGENCE

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

(2020) Michael E. Fortunato et al.   Journal of Chemical Information and Modeling

Computational planning of the synthesis of complex natural products

(2020) Barbara Mikulak-Klucznik et al.   NATURE

Mastering Atari, Go, chess and shogi by planning with a learned model

(2020) Julian Schrittwieser et al.   NATURE

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

(2020) Samuel Genheden et al.   Journal of Cheminformatics

Autonomous molecule generation using reinforcement learning and docking to develop potential novel inhibitors

(2020) Woosung Jeon et al.   Scientific Reports

CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing

(2019) Ramil I. Nugmanov 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

Learning Retrosynthetic Planning through Simulated Experience

(2019) John S. Schreck et al.   ACS Central Science

Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature

(2019) Gian Marco Ghiandoni et al.   Journal of Chemical Information and Modeling

A robotic platform for flow synthesis of organic compounds informed by AI planning

(2019) Connor W. Coley et al.   SCIENCE

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

SCScore: Synthetic Complexity Learned from a Reaction Corpus

(2018) Connor W. Coley et al.   Journal of Chemical Information and Modeling

Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory

(2018) Tomasz Klucznik et al.   Chem

Planning chemical syntheses with deep neural networks and symbolic AI

(2018) Marwin H. S. Segler et al.   NATURE

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

What’s What: The (Nearly) Definitive Guide to Reaction Role Assignment

(2016) Nadine Schneider et al.   Journal of Chemical Information and Modeling

Molecular graph convolutions: moving beyond fingerprints

(2016) Steven Kearnes et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Mastering the game of Go with deep neural networks and tree search

(2016) David Silver et al.   NATURE

Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity

(2015) Nadine Schneider et al.   Journal of Chemical Information and Modeling

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

Organic Chemistry as a Language and the Implications of Chemical Linguistics for Structural and Retrosynthetic Analyses

(2014) Andrea Cadeddu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The emerging field of signal processing on graphs: Extending high-dimensional data analysis to networks and other irregular domains

(2013) D. I. Shuman et al.   IEEE SIGNAL PROCESSING MAGAZINE

Algorithm for Reaction Classification

(2013) Hans Kraut et al.   Journal of Chemical Information and Modeling

Automatic reaction mapping and reaction center detection

(2013) William Lingran Chen et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Collection of Robust Organic Synthesis Reactions forIn SilicoMolecule Design

(2011) Markus Hartenfeller et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

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

Neural Network for Graphs: A Contextual Constructive Approach

(2009) A. Micheli   IEEE TRANSACTIONS ON NEURAL NETWORKS

No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms

(2009) Jonathan H. Chen et al.   Journal of Chemical Information and Modeling

Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation

(2009) James Law et al.   Journal of Chemical Information and Modeling

The Graph Neural Network Model

(2008) F. Scarselli et al.   IEEE TRANSACTIONS ON NEURAL NETWORKS

Finding shortest paths on real road networks: the case for A*

(2008) W. Zeng et al.   INTERNATIONAL JOURNAL OF GEOGRAPHICAL INFORMATION SCIENCE