Machine intelligence for chemical reaction space

Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity

(2022) Mohammadamin Tavakoli et al.   Journal of Chemical Information and Modeling

Chemist Ex Machina: Advanced Synthesis Planning by Computers

(2021) Karol Molga et al.   ACCOUNTS OF CHEMICAL RESEARCH

Predicting Chemical Reaction Outcomes: A Grammar Ontology‐based Transformer Framework

(2021) Vipul Mann et al.   AICHE JOURNAL

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

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

Multilabel Classification Models for the Prediction of Cross-Coupling Reaction Conditions

(2021) Michael R. Maser et al.   Journal of Chemical Information and Modeling

The Genesis of Molecular Volcano Plots

(2021) Matthew D. Wodrich et al.   ACCOUNTS OF CHEMICAL RESEARCH

Bayesian reaction optimization as a tool for chemical synthesis

(2021) Benjamin J. Shields et al.   NATURE

Dreams, False Starts, Dead Ends, and Redemption: A Chronicle of the Evolution of a Chemoinformatic Workflow for the Optimization of Enantioselective Catalysts

(2021) N. Ian Rinehart et al.   ACCOUNTS OF CHEMICAL RESEARCH

Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias

(2021) Dávid Péter Kovács et al.   Nature Communications

Inferring experimental procedures from text-based representations of chemical reactions

(2021) Alain C. Vaucher et al.   Nature Communications

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions

(2021) Philippe Schwaller et al.   Science Advances

Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors

(2021) Mie Andersen et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space

(2021) Stefan Heinen et al.   JOURNAL OF CHEMICAL PHYSICS

Machine learning based energy-free structure predictions of molecules, transition states, and solids

(2021) Dominik Lemm et al.   Nature Communications

Combining generative artificial intelligence and on-chip synthesis for de novo drug design

(2021) Francesca Grisoni et al.   Science Advances

Reaction coordinates in complex systems-a perspective

(2021) Jutta Rogal   EUROPEAN PHYSICAL JOURNAL B

The Open Reaction Database

(2021) Steven M. Kearnes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

FCHL revisited: Faster and more accurate quantum machine learning

(2020) Anders S. Christensen et al.   JOURNAL OF CHEMICAL PHYSICS

The Synthesizability of Molecules Proposed by Generative Models

(2020) Wenhao Gao et al.   Journal of Chemical Information and Modeling

“Ring Breaker”: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

(2020) Amol Thakkar et al.   JOURNAL OF MEDICINAL CHEMISTRY

Deep Learning of Activation Energies

(2020) Colin A. Grambow et al.   Journal of Physical Chemistry Letters

Accelerated discovery of CO2 electrocatalysts using active machine learning

(2020) Miao Zhong et al.   NATURE

Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl-Ether Cleavage

(2020) Manuel Cordova et al.   ACS Catalysis

Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

(2020) Colin A. Grambow et al.   Scientific Data

A Structure-Based Platform for Predicting Chemical Reactivity

(2020) Frederik Sandfort et al.   Chem

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use

(2020) Philip N. Judson et al.   Journal of Chemical Information and Modeling

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

A mobile robotic chemist

(2020) Benjamin Burger et al.   NATURE

Automated extraction of chemical synthesis actions from experimental procedures

(2020) Alain C. Vaucher et al.   Nature Communications

OptiMol: Optimization of Binding Affinities in Chemical Space for Drug Discovery

(2020) Jacques Boitreaud et al.   Journal of Chemical Information and Modeling

Bayesian Algorithm for Retrosynthesis

(2020) Zhongliang Guo et al.   Journal of Chemical Information and Modeling

Computational planning of the synthesis of complex natural products

(2020) Barbara Mikulak-Klucznik et al.   NATURE

Quantum machine learning using atom-in-molecule-based fragments selected on the fly

(2020) Bing Huang et al.   Nature Chemistry

Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates

(2020) Giorgio Pesciullesi et al.   Nature Communications

Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries

(2020) Hanyu Gao et al.   Journal of Chemical Information and Modeling

Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning

(2019) Andrew F. Zahrt et al.   SCIENCE

A retrosynthetic analysis algorithm implementation

(2019) Ian A. Watson et al.   Journal of Cheminformatics

Predicting Chemical Reaction Barriers with a Machine Learning Model

(2019) Aayush R. Singh et al.   CATALYSIS LETTERS

Analyzing Learned Molecular Representations for Property Prediction

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

Learning Retrosynthetic Planning through Simulated Experience

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

Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst

(2019) Eric Walker et al.   Journal of Chemical Information and Modeling

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

A machine learning framework for the analysis and prediction of catalytic activity from experimental data

(2019) Alexander Smith et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Computational prediction of chemical reactions: current status and outlook

(2018) Ola Engkvist et al.   DRUG DISCOVERY TODAY

Machine Learning of Biomolecular Reaction Coordinates

(2018) Simon Brandt et al.   Journal of Physical Chemistry Letters

Deoxyfluorination with Sulfonyl Fluorides: Navigating Reaction Space with Machine Learning

(2018) Matthew K. Nielsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Machine learning for predicting product distributions in catalytic regioselective reactions

(2018) Sayan Banerjee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting reaction performance in C–N cross-coupling using machine learning

(2018) Derek T. Ahneman et al.   SCIENCE

A platform for automated nanomole-scale reaction screening and micromole-scale synthesis in flow

(2018) Damith Perera et al.   SCIENCE

Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts

(2018) Benjamin Meyer et al.   Chemical Science

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

(2018) Philippe Schwaller et al.   Chemical Science

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

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

(2018) Tomasz Klucznik et al.   Chem

Controlling an organic synthesis robot with machine learning to search for new reactivity

(2018) Jarosław M. Granda et al.   NATURE

Planning chemical syntheses with deep neural networks and symbolic AI

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

Phoenics: A Bayesian Optimizer for Chemistry

(2018) Florian Häse et al.   ACS Central Science

Prediction of Major Regio-, Site-, and Diastereoisomers in Diels-Alder Reactions by Using Machine-Learning: The Importance of Physically Meaningful Descriptors

(2018) Wiktor Beker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Data-driven computation of molecular reaction coordinates

(2018) Andreas Bittracher et al.   JOURNAL OF CHEMICAL PHYSICS

Response to Comment on “Predicting reaction performance in C–N cross-coupling using machine learning”

(2018) Jesús G. Estrada et al.   SCIENCE

Comment on “Predicting reaction performance in C–N cross-coupling using machine learning”

(2018) Kangway V. Chuang et al.   SCIENCE

Using Machine Learning To Predict Suitable Conditions for Organic Reactions

(2018) Hanyu Gao et al.   ACS Central Science

Mastering the game of Go without human knowledge

(2017) David Silver 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

Prediction of Organic Reaction Outcomes Using Machine Learning

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

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Computer-Assisted Synthetic Planning: The End of the Beginning

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

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

(2016) Connie W. Gao et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Neural Networks for the Prediction of Organic Chemistry Reactions

(2016) Jennifer N. Wei et al.   ACS Central Science

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

A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility

(2014) Wendy A. Warr   Molecular Informatics

Nanomole-scale high-throughput chemistry for the synthesis of complex molecules

(2014) A. Buitrago Santanilla et al.   SCIENCE

Navigating the protein fitness landscape with Gaussian processes

(2013) P. A. Romero et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Automatic reaction mapping and reaction center detection

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

Information-Theoretic Regret Bounds for Gaussian Process Optimization in the Bandit Setting

(2012) Niranjan Srinivas et al.   IEEE TRANSACTIONS ON INFORMATION THEORY

ReactionPredictor: Prediction of Complex Chemical Reactions at the Mechanistic Level Using Machine Learning

(2012) Matthew A. Kayala et al.   Journal of Chemical Information and Modeling

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

A REPRESENTATION TO APPLY USUAL DATA MINING TECHNIQUES TO CHEMICAL REACTIONS — ILLUSTRATION ON THE RATE CONSTANT OF SN2 REACTIONS IN WATER

(2011) FRANK HOONAKKER et al.   International Journal on Artificial Intelligence Tools

Learning to Predict Chemical Reactions

(2011) Matthew A. Kayala et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

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