Catalyst: The Metaphysics of Chemical Reactivity

Leroy (Lee) Cronin has been thinking about programming chemistry since he was 8 years old, when he got his first computer and chemistry set. He is now the Regius Professor of Chemistry at the University of Glasgow. He and his team are trying to make artificial life forms, find alien life, explore the digitization of chemistry, and construct chemical computers. S. Hessam M. Mehr is a post-doctoral researcher at the University of Glasgow. He earned his PhD at the University of British Columbia (2017). His research focuses on probabilistic and information-theoretic methods in chemistry and the discovery of chemical novelty. Jaroslaw M. Granda is a postdoctoral research associate at the University of Glasgow. He obtained his PhD at the Institute of Organic Chemistry of the Polish Academy of Sciences (2014). His research interests focus on the automation of organic synthesis and artificial-intelligence-driven systems for chemical discovery.

[1]  Alán Aspuru-Guzik,et al.  Accelerating the discovery of materials for clean energy in the era of smart automation , 2018, Nature Reviews Materials.

[2]  Eric R. Scerri Some aspects of the metaphysics of chemistry and the nature of the elements , 2005 .

[3]  Jonathan Grizou,et al.  Human versus Robots in the Discovery and Crystallization of Gigantic Polyoxometalates , 2017, Angewandte Chemie.

[4]  Michael R. Waldmann,et al.  Combining Versus Analyzing Multiple Causes: How Domain Assumptions and Task Context Affect Integration Rules , 2007, Cogn. Sci..

[5]  Leroy Cronin,et al.  Controlling an organic synthesis robot with machine learning to search for new reactivity , 2018, Nature.

[6]  Mike Preuss,et al.  Planning chemical syntheses with deep neural networks and symbolic AI , 2017, Nature.

[7]  Jonathan Grizou,et al.  Artificial intelligence exploration of unstable protocells leads to predictable properties and discovery of collective behavior , 2018, Proceedings of the National Academy of Sciences.

[8]  Alán Aspuru-Guzik,et al.  Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules , 2016, ACS central science.

[9]  Piotr Dittwald,et al.  Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory , 2018 .

[10]  Jonathan Grizou,et al.  Adaptive artificial evolution of droplet protocells in a 3D-printed fluidic chemorobotic platform with configurable environments , 2017, Nature Communications.