Planning chemical syntheses with deep neural networks and symbolic AI.

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Planning chemical syntheses with deep neural networks and symbolic AI. is …
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scholarly articleQ13442814

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P819ADS bibcode2018Natur.555..604S
P818arXiv ID1708.04202
P8978DBLP publication IDjournals/nature/SeglerPW18
P6179Dimensions Publication ID1101795547
P356DOI10.1038/NATURE25978
P2888exact matchhttps://scigraph.springernature.com/pub.10.1038/nature25978
P8608Fatcat IDrelease_yb6scvw5ffanfl446ho3nrbcoi
P698PubMed publication ID29595767

P50authorMike PreussQ88160297
P2093author name stringMark P Waller
Marwin H S Segler
P2860cites workRecent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and BioinformaticsQ27065423
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Bandit Based Monte-Carlo PlanningQ57382675
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Structure and reaction based evaluation of synthetic accessibilityQ79759895
Dehydrogenative TEMPO-Mediated Formation of Unstable Nitrones: Easy Access to N-Carbamoyl IsoxazolinesQ85652375
The enumeration of chemical spaceQ99236853
Mastering Atari, Go, chess and shogi by planning with a learned modelQ104573352
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributionsQ27702095
Discovery and structural diversity of the hepatitis C virus NS3/4A serine protease inhibitor series leading to clinical candidate IDX320Q27702208
Mastering the game of Go with deep neural networks and tree searchQ28005460
Extended-connectivity fingerprintsQ29616639
Computer-Assisted Synthetic Planning: The End of the Beginning.Q30386672
Neural Networks for the Prediction of Organic Chemistry ReactionsQ30826751
Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data AnalysisQ31139210
Generic strategies for chemical space explorationQ33358538
Knowledge-based approach to de novo design using reaction vectorsQ33433104
Dead Ends and Detours En Route to Total Syntheses of the 1990s A list of abbreviations can be found at the end of the articleQ33924078
Mining electronic laboratory notebooks: analysis, retrosynthesis, and reaction based enumerationQ34289551
Computer-aided organic synthesisQ34396751
Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarityQ34455749
Time-split cross-validation as a method for estimating the goodness of prospective predictionQ34632351
De Novo Design at the Edge of ChaosQ35924943
Organic synthesis: march of the machinesQ38317728
Learning to predict chemical reactionsQ38711501
Computing organic stereoselectivity - from concepts to quantitative calculations and predictionsQ38813176
Modelling Chemical Reasoning to Predict and Invent ReactionsQ39174978
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
Expert system for predicting reaction conditions: the Michael reaction case.Q45955266
Machine learning of chemical reactivity from databases of organic reactions.Q45963769
A robustness screen for the rapid assessment of chemical reactionsQ46604989
Computer-Assisted Retrosynthesis Based on Molecular Similarity.Q47133184
Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural NetworksQ48024105
Structure-reactivity modeling using mixture-based representation of chemical reactions.Q48332149
Route Designer: a retrosynthetic analysis tool utilizing automated retrosynthetic rule generation.Q51831202
The ROBIA program for predicting organic reactivity.Q51945205
LXIII.—A synthesis of tropinoneQ55890277
Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data SetsQ56337260
The ORCA program systemQ56866664
P433issue7698
P407language of work or nameEnglishQ1860
P921main subjectdeep learningQ197536
deep neural networkQ51289900
P304page(s)604-610
P577publication date2018-03-01
P1433published inNatureQ180445
P1476titlePlanning chemical syntheses with deep neural networks and symbolic AI
P478volume555

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