My watch list
my.chemeurope.com  
Login  

Robot chemist discovers new molecules and reactions

19-Jul-2018

Thor_Deichmann

Robot, symbolic picture

A new type of artificial-intelligence-driven chemistry could revolutionise the way molecules are discovered, scientists claim.

Chemists from the University of Glasgow discuss how they have trained an artificially-intelligent organic chemical synthesis robot  to automatically explore a very large number of chemical reactions.

Their ‘self-driving’ system, underpinned by machine learning algorithms, can find new reactions and molecules, allowing a digital-chemical data-driven approach to locating new molecules of interest, rather than being confined to a known database and the normal rules of organic synthesis.

The result could be a decreased cost for discovering new molecules for drugs, new chemical products including materials, polymers, and molecules for high tech applications like imaging.

The team demonstrated the system’s potential by searching around 1000 reactions using combinations of 18 different starting chemicals. After exploring only around 100, or 10%, of the possible reactions, the robot was able to predict with over 80% accuracy which combinations of starting chemicals should be explored to create new reactions and molecules. By exploring these reactions, they discovered a range of previously unknown new molecules and reactions, with one of the reactions classed to within the top 1% of the most unique reactions known.

The approach was designed and developed by the team lead by Professor Lee Cronin, the University of Glasgow’s Regius Chair of Chemistry. Professor Cronin and his team are convinced that this result will help pave the way for the digitisation of chemistry and developing new approaches to chemistry using a digital code which drives autonomous chemical robots.

Professor Cronin said: “This approach is a key step in the digitisation of chemistry, and will allow the real time searching of chemical space leading to new discoveries of drugs, interesting molecules with valuable applications, and cutting cost, time, and crucially improving safety, reducing waste, and helping chemistry enter a new digital era.” 

This research is funded by the University of Glasgow complex chemistry initiative as well as the European Research Council and the Engineering and Physical Sciences Research Council.  Additionally, the business activity of DeepMatter Group Plc, the AIM listed company of which Professor Cronin is the founding scientific director, is working on the digitisation of chemical space and the development of new ways of using robotics to do chemistry using the Chemputer.

Original publication:

Jarosław M. Granda, Liva Donina, Vincenza Dragone, De-Liang Long & Leroy Cronin; "Controlling an organic synthesis robot with machine learning to search for new reactivity"; Nature; 2018

Facts, background information, dossiers
  • chemical reactions
More about University of Glasgow
  • News

    ‘Chemputer’ promises app-controlled revolution for drug production

    A radical new method of producing drug molecules, which uses downloadable blueprints to easily and reliably synthesise organic chemicals via a programmable ‘chemputer’, could be set to democratise the pharmaceutical industry, scientists say. In a new paper published online in the journal Sc ... more

    Liquid battery could lead to flexible energy storage

    A new type of energy storage system could revolutionise energy storage and drop the charging time of electric cars from hours to seconds. In a new paper, chemists from the University of Glasgow discuss how they developed a flow battery system using a nano-molecule that can store electric p ... more

    Solar supercapacitor could power future of wearable sensors

    A new form of solar-powered supercapacitor could help make future wearable technologies lighter and more energy-efficient, scientists say.‌ Researchers from the University of Glasgow’s Bendable Electronics and Sensing Technologies (BEST) group describe how they have developed a promising ne ... more

  • Videos

    Growing UAVs Through Chemistry

    During this century, scientists and engineers from BAE Systems and The University of Glasgow envisage that small Unmanned Air Vehicles (UAVs) bespoke to military operations, could be 'grown' in large-scale labs through chemistry, speeding up evolutionary processes and creating bespoke aircr ... more

Your browser is not current. Microsoft Internet Explorer 6.0 does not support some functions on Chemie.DE