Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining

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

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

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions

(2021) Philippe Schwaller et al.   Science Advances

Deep learning for AI

(2021) Yoshua Bengio et al.   COMMUNICATIONS OF THE ACM

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

(2021) Mengjie Liu et al.   Journal of Chemical Information and Modeling

Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network

(2021) Xiaowei Xie et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum chemical calculations of lithium-ion battery electrolyte and interphase species

(2021) Evan Walter Clark Spotte-Smith et al.   Scientific Data

The Open Reaction Database

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

Atom‐to‐atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies

(2021) Arkadii Lin et al.   Molecular Informatics

Visualization of very large high-dimensional data sets as minimum spanning trees

(2020) Daniel Probst et al.   Journal of Cheminformatics

Deep Learning of Activation Energies

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

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

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

Exploring chemical compound space with quantum-based machine learning

(2020) O. Anatole von Lilienfeld et al.   Nature Reviews Chemistry

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

(2020) Giorgio Pesciullesi et al.   Nature Communications

Uncertainty quantification in molecular simulations with dropout neural network potentials

(2020) Mingjian Wen et al.   npj Computational Materials

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

Rapid and Accurate Prediction of pKa Values of C–H Acids Using Graph Convolutional Neural Networks

(2019) Rafał Roszak et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2018) Philippe Schwaller et al.   Chemical Science

Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study

(2018) Won-Mi Choi et al.   npj Computational Materials

Using Machine Learning To Predict Suitable Conditions for Organic Reactions

(2018) Hanyu Gao 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

Molecular graph convolutions: moving beyond fingerprints

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

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

Algorithm for Reaction Classification

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

Stereochemically Consistent Reaction Mapping and Identification of Multiple Reaction Mechanisms through Integer Linear Optimization

(2011) Eric L. First et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

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