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Robot chemist could revolutionise study of new molecules through machine learning

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Scientists have created a robot chemist that could revolutionise the way new molecules are discovered, using machine learning techniques. Chemists from the University of Glasgow have trained an artificially-intelligent organic chemical synthesis robot to automatically explore a very large number of chemical reactions. The system, underpinned by machine-learning algorithms, can uncover new reactions and molecules. It is hoped the results could lead to lower costs 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 1,000 reactions using combinations of 18 different starting chemicals.


Boffins mix AI and chemicals to create super-fast lab assistant

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Machine learning can help robots perform chemistry experiments faster than fleshy boffins, according to research published in Nature. Researchers have been exploring how algorithms can predict the outcome of chemical reactions for a while, but this project goes one step further and actually uses a real robot to carry out some of the experiments. It doesn't look anything like what you would imagine. There is no humanoid robot on wheels zipping around a lab, or a mechanical arm swishing beakers of colourful liquid. It's a system that contains a series of pumps and reactors all attached to a mass spectrometer, a nuclear magnetic resonance (NMR) spectrometer, and a infrared spectrometer.


Scientists Employing 'Chemputers' in Efforts to Digitize Chemistry

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A "chemputer" is a robotic method of producing drug molecules that uses downloadable blueprints to synthesize organic chemicals via programming. Originated in the University of Glasgow lab of chemist Lee Cronin, the method has produced several blueprints available on the GitHub software repository, including blueprints for Remdesivir, the FDA-approved drug for antiviral treatment of COVID-19. Cronin, who designed the "bird's nest" of tubing, pumps, and flasks that make up the chemputer, spent years thinking of a way researchers could distribute and produce molecules as easily as they email and print PDFs, according to a recent account from CNBC. "If we have a standard way of discovering molecules, making molecules, and then manufacturing them, suddenly nothing goes out of print," Cronin stated. Beyond creating the chemputer, Cronin's team recently took a second major step towards digitizing chemistry with an accessible way to program the machine.


Machine-learning software competes with human experts to optimise organic reactions

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A free software tool that can find the best conditions for organic synthesis reactions often does as well as expert chemists – somewhat to the surprise of the researchers. The software, called LabMate.ML, suggests a random set of initial conditions – such as the temperature, the amount of solvent and the reaction time – for a specific reaction, with the aim of optimising its yield. After those initial reactions are carried out by a human chemist, their resulting yields are read with nuclear magnetic resonance and infrared spectroscopy, digitised into binary code and then fed back into the software. LabMate.ML then uses a machine-learning algorithm to make decisions about the yields, and then recommends further sets of conditions to try. Researcher Tiago Rodrigues of the University of Lisbon says LabMate.ML usually takes between 10 and 20 iterations to find the greatest yield, while the number of initial reactions varies between five and 10, depending on how many conditions are being optimised.


We could detect alien life by finding complex molecules

New Scientist

How can we search for life on other planets when we don't know what it might look like? One chemist thinks he has found an easy answer: just look for sophisticated molecular structures, no matter what they're made of. The strategy could provide a simple way for upcoming space missions to broaden the hunt. Until now, the search for traces of life, or biosignatures, on other planets has tended to focus mostly on molecules like those used by earthly life. Thus, Mars missions look for organic molecules, and future missions to Europa may look for amino acids, unequal proportions of mirror-image molecules, and unusual ratios of carbon isotopes, all of which are signatures of life here on Earth.