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

Machine Learning for Organic Synthesis: Are Robots Replacing Chemists?

(2018) Boris Maryasin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2018) Derek T. Ahneman et al.   SCIENCE

Planning chemical syntheses with deep neural networks and symbolic AI

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

Machine learning molecular dynamics for the simulation of infrared spectra

(2017) Michael Gastegger et al.   Chemical Science

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models

(2017) Bowen Liu et al.   ACS Central Science

Optimizing Chemical Reactions with Deep Reinforcement Learning

(2017) Zhenpeng Zhou et al.   ACS Central Science

Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient?

(2017) G. Skoraczyński et al.   Scientific Reports

Computer-Assisted Synthetic Planning: The End of the Beginning

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

Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation

(2016) Jérôme Cuny et al.   Journal of Chemical Theory and Computation

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

(2016) Luis Domingo et al.   MOLECULES

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

Neural Networks for the Prediction of Organic Chemistry Reactions

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

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   ADVANCED FUNCTIONAL MATERIALS

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

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

Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

(2013) Alessandro Lusci et al.   Journal of Chemical Information and Modeling

Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

(2012) Luis R. Domingo et al.   RSC Advances

A Concise, Stereocontrolled Total Synthesis of Rippertenol

(2011) Scott A. Snyder et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Extended-Connectivity Fingerprints

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