State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis

scientific article published on 04 November 2020

State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis is …
instance of (P31):
scholarly articleQ13442814

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P819ADS bibcode2020NatCo..11.5575T
P818arXiv ID2003.02804
P356DOI10.1038/S41467-020-19266-Y
P698PubMed publication ID33149154

P50authorGuillaume GodinQ101226413
Igor V. TetkoQ30362344
Ruud Van DeursenQ101226412
P2093author name stringPavel Karpov
P2860cites workTransformer-CNN: Swiss knife for QSAR modeling and interpretationQ102131148
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SMILES. 2. Algorithm for generation of unique SMILES notationQ28090803
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Prediction of Organic Reaction Outcomes Using Machine LearningQ42243554
Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models.Q45944150
Neural-Symbolic Machine Learning for Retrosynthesis and Reaction Prediction.Q45948705
Computer-Assisted Retrosynthesis Based on Molecular Similarity.Q47133184
Planning chemical syntheses with deep neural networks and symbolic AI.Q51095881
Route Designer: a retrosynthetic analysis tool utilizing automated retrosynthetic rule generation.Q51831202
Neural network studies. 1. Comparison of overfitting and overtrainingQ55968238
A graph-convolutional neural network model for the prediction of chemical reactivity.Q60342813
Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction PredictionQ90403932
"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence modelsQ90843756
Prediction and Interpretable Visualization of Retrosynthetic Reactions Using Graph Convolutional NetworksQ91461012
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry SynthesisQ91531144
Predicting Retrosynthetic Reactions Using Self-Corrected Transformer Neural NetworksQ91876087
QSAR without bordersQ94477921
Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis PlanningQ96615446
P433issue1
P921main subjecttransformerQ11658
P304page(s)5575
P577publication date2020-11-04
P1433published inNature CommunicationsQ573880
P1476titleState-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis
P478volume11

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cites work (P2860)
Q108812226Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
Q104412579From Big Data to Artificial Intelligence: chemoinformatics meets new challenges
Q120967988Transformer-based artificial neural networks for the conversion between chemical notations

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