Title
Artificial-intelligence-driven synthesis and the digitisation of chemistry
Abstract
Unlike digital electronics and the internet (which relies on open standards and formats that allow universal implementation), chemistry is still in the ‘dark ages’. This is because chemistry relies on expert users to design, carry out and analyse chemical processes; thus making univeral reproducibility impossible.
Our grand aim is to develop the concept of `Chemputing’, which would enable and exploit the universal digitisation of chemistry. The key to achieving this, is to find a practically implementable approach to translate a chemical synthesis into a universally executable set of instruction or chemical programs.
The underlying software suite detaches the computer-readable description of the chemistry from the control aspects of the hardware, which enables the portability of a synthesis. When a synthesis is performed, its chemical description is translated simultaneously into the present set of hardware and chemical reagent inputs, which yields the desired chemical outputs on any given hardware platform. The result is a fully modular, automated, intelligent and autonomous system for the design, discovery and digitisation of chemistry.
This talk will cover:
i) the digitisation of chemistry and chemical robots;
ii) the use of artificial intelligence to explore chemical space and to discover new molecules; and
iii) expanding chemical space using deep learning and search algorithms.
Biography
Lee Cronin is the Regius Professor of Chemistry in the School of Chemistry at the University of Glasgow. The focuses of his work are understanding and controlling self-assembly and self-organisation in chemistry; exploring how highly complex and functional molecules can be discovered and synthesised; and linking the process of discovery and assembly with function and engineering system-level functions.
Much of this work is converging on exploring the assembly and engineering of highly emergent chemical systems with very complex molecules. One target is the development of ‘inorganic biology’, i.e., a biological system beyond the naturally occurring ‘organic biology’ found on Earth. Not only does this have ramifications for the origin of life on Earth and elsewhere in the universe, the realisation of a living system assembled from the bottom up would also lead to a range of new technologies.
To achieve his aims, Cronin and his group regularly collaborate with physical, theoretical, organic, materials and biological chemists, as well as scientists in chemical and electrical engineering, physics and medicine. The expertise in the Cronin group is unique: bringing together chemists, chemical engineers, reaction modelling, complex system modelling, evolutionary theory, synthetic biology, robotics and AI.
Cronin is also developing several new ‘reaction-formats’ for chemical reactions as well as applications in catalysis, energy and coatings. These include flow AI-driven reactors for discovery chemistry, 3D-printing ‘reactionware’ for the democratisation of chemistry (e.g., synthesis of drugs that are important for the developing world, as well as counterfeit drug sensors).
Cronin has published more than 350 papers, that have amassed >16,000 citations, in the world’s leading scientific journals, and has given more than 300 invited talks. He has more than 150 national and international collaborators (e.g., at Beijing University of Chemical Technology, Xiamen University, Arizona State University, Northwestern, Harvard, University of Cambridge and University of Edinburgh).
About IMSE
Founded in 2015, the Institute for Molecular Science and Engineering is the newest of Imperial Collge London’s Global Institutes. The Institute brings engineers, scientists, clinicians and business researchers together from Imperial’s four faculties to find molecular-based solutions to grand challenges facing our world. By blurring the boundaries between molecular science and engineering, and changing the way scientists and engineers work together, the aim of the Institute is to accelerate the pace of development to address these challenges. The Institute co-ordinates a range of integrated activities to enable researchers at Imperial and elsewhere to engineer novel products and solutions that are firmly based on advances in molecular science and engineering.