AI News, Robot chemist could revolutionise study of new molecules through machine learning

Robot chemist could revolutionise study of new molecules through machine learning

Scientists have created a robot chemist that could revolutionise the way new molecules are discovered, using machine learning techniques.

He 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.” The team hope the 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.

Robot chemist discovers new molecules and reactions

In a new paper published today in the journal Nature, 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.

After exploring only around 100, or 10 percent, of the possible reactions, the robot was able to predict with over 80 percent 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 percent of the most unique reactions known.

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.

Robot chemist could revolutionise study of new molecules through machine learning

Scientists have created a robot chemist that could revolutionise the way new molecules are discovered, using machine learning techniques.

He 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.” The team hope the 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.

Robot chemist discovers new molecules and reactions

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.

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.”

AI robot tests, predicts and even discovers reactions that are new to chemistry

Researchers have designed, built and programmed a chemical-handling robot that can screen and predict chemical reactivity using machine learning.

Chemistry World got a sneak peak at the Cronin lab’s robot chemist when we visited Glasgow University in 2016 Now, Lee Cronin’s lab at the University of Glasgow, UK, has created an organic synthesis robotic AI system that can quickly explore the reactivity of a set of reagents from the bottom-up with no specific target.

‘This is proof of principle that target-free organic discovery and synthesis can yield really unexpected and perhaps even very novel results that could fundamentally change how we go about looking for new reactions.’ The robot can perform up to 36 experiments per day – around 10 times more than a human.

‘One of the remarkable aspects of this study is the integration of automated chemical synthesis, multiple modes of automated product analysis and machine learning into a closed loop that autonomously seeks a complex chemical objective,’ comments Marty Burke, who investigates small molecule synthesis at the University of Illinois at Urbana–Champaign, US.

‘If such closed loops can, in the future, help solve some of the most challenging but potentially transformative problems in chemical reactivity they will have a disruptive impact on the process and accessibility of molecule making.’ Pablo Carbonell, who uses machine learning for synthetic biology at the University of Manchester, UK, is impressed too.

‘Future developments could combine the use of machine learning to efficiently explore the reaction space, as presented in this work, with deep learning algorithms that extract chemical information in order to predict novel organic synthetic routes.’ Cronin is now planning to increase the scope of the system’s reaction conditions and enable it to perform multi-step processes.

A Robot Chemist Could Transform the Way New Molecules are Found

By employing machine learning techniques scientists have engineered a robot chemist that could transform the way new molecules are found.

The creators hope that this result could lead to reduced costs for finding new molecules needed for medications, as well as new chemical products such as materials, polymers and molecules for high tech uses like imaging.

By looking further into these reactions, the scientists found a range of previously unknown new molecules and reactions, with one of the reactions landing in the top 1 percent of the most unique reactions known to man.

Cronin explained that this approach is a crucial step in the digitization of chemistry, and will enable the real-time searching of chemical space leading to new discoveries of drugs, interesting molecules with valuable applications while reducing cost, time, and critically improving safety, reduce waste, and help chemistry enter a new digital era.

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