A robotic platform for flow synthesis of organic compounds informed by AI planning

Connor W. Coley; Dale A. Thomas; Justin A. M. Lummiss; Jonathan N. Jaworski; C. Breen; Victor Schultz; Travis Hart; Joshua Fishman; Luke Rogers; Hanyu Gao; Robert W. Hicklin; Pieter Plehiers; Joshua Byington; John S. Piotti; William H. Green; A. John Hart; Timothy F. Jamison; Klavs F. Jensen

doi:10.1126/science.aax1566

Abstract

Pairing prediction and robotic synthesis Progress in automated synthesis of organic compounds has been proceeding along parallel tracks. One goal is algorithmic prediction of viable routes to a desired compound; the other is implementation of a known reaction sequence on a platform that needs little to no human intervention. Coley et al. now report preliminary integration of these two protocols. They paired a retrosynthesis prediction algorithm with a robotically reconfigurable flow apparatus. Human intervention was still required to supplement the predictor with practical considerations such as solvent choice and precise stoichiometry, although predictions should improve as accessible data accumulate for training. Science , this issue p. eaax1566

Keywords

Retrosynthetic analysisComputer scienceOrganic solventRoboticsIntervention (counseling)Artificial intelligenceFlow (mathematics)Sequence (biology)Organic synthesisMachine learningRobotChemistryEngineeringOrganic chemistryMathematicsChemical engineering

Affiliated Institutions

Massachusetts Institute of Technology US

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Publication Info

Year: 2019
Type: article
Volume: 365
Issue: 6453
Citations: 995
Access: Closed

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APA Style

                            
                                
                                    Connor W. Coley, 
                                
                                    Dale A. Thomas, 
                                
                                    Justin A. M. Lummiss
                                
                                et al.
                            
                            (2019). 
                            A robotic platform for flow synthesis of organic compounds informed by AI planning. 
                            Science
                            , 365
                            (6453)
                            .
                            https://doi.org/10.1126/science.aax1566
                        

Identifiers

DOI: 10.1126/science.aax1566