22-Aug |
13:30 |
Introductory Remarks |
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22-Aug |
13:35 |
A brief history of Reaction Analytics |
Frederik van den Broek |
Elsevier, Amsterdam, Netherlands |
22-Aug |
14:00 |
Automatic discovery and enumeration of new tactical combinations |
Sara Szymkuc |
Institute of Organic Chemistry PAS, Warsaw, Poland |
22-Aug |
14:25 |
Intermission |
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22-Aug |
14:40 |
Retrosynthetic software for practicing chemists: Novel and efficient in silico pathway design validated at the bench |
Lindsey Rickershauser |
Cheminformatics Technologies, MilliporeSigma, Chelmsford, MA, United States |
22-Aug |
15:00 |
Learning to Plan Chemical Syntheses |
Mark Waller |
Shanghai University, Shanghai, China |
22-Aug |
15:30 |
Intermission |
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22-Aug |
15:45 |
Powerful algorithms in CASD systems: How important is the quality of the underlying data? Overview of results obtained with a transform library approach |
Valentina Eigner Pitto |
InfoChem GmbH, Munchen, Germany |
22-Aug |
16:10 |
Exploring the use of conditional generative adversarial networks (cGAN) to analyze chemical reactions via electron density fields |
Matthew Clark |
Elsevier, Philadelphia, PA, United States |
22-Aug |
16:35 |
Session close |
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23-Aug |
08:30 |
Machine Learning and Continuous Flow: Detection and Correction of Flow-Incompatible Reaction Conditions |
Pieter Plehiers |
Laboratory for Chemical Technology, Ghent University, Ghent, Belgium |
23-Aug |
08:55 |
Predicting reaction conditions for computer-generated SAVI reactions by machine learning from reaction databases |
Victorien Delannée |
Natl Inst Health NCI Ft Detrick, Frederick, MD, United States |
23-Aug |
09:20 |
Intermission |
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23-Aug |
09:35 |
Using Machine Learning to Recommend Suitable Conditions for Organic Reactions |
Hanyu Gao |
Chemical Engineering, MIT, Cambridge, MA, United States |
23-Aug |
10:00 |
Analysing Matched Molecular Pair Transformations in Drug Discovery Projects as a Function of Time and Molecular Environment |
Andreas Bender |
Chemistry Department, University of Cambridge, Cambridge, United Kingdom |
23-Aug |
10:25 |
Intermission |
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23-Aug |
10:40 |
Regioselectivity: An Application of Expert Systems and Ontologies to Chemical (Named) Reaction Analysis |
Roger Sayle |
NextMove Software, Cambridge, United Kingdom |
23-Aug |
11:05 |
Representing organic reactions through InChI differences |
Martin Walker | John Paliakkara |
SUNY Potsdam, Potsdam, NY, United States |
23-Aug |
11:30 |
Automatically finding and fixing mistakes in detailed kinetic models of combustion |
Nathan Harms |
Department of Chemical Engineering, Northeastern University, Boston, MA, United States |
23-Aug |
11:55 |
Session Close |
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