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Synthesis robot harnesses AI to speed up chemical discovery

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Chemists at the University of Amsterdam (UvA) have developed an autonomous chemical synthesis robot with an integrated AI-driven machine learning unit.

Dubbed ‘RoboChem’, the benchtop robot can outperform a human chemist in terms of speed and accuracy while also displaying a high level of ingenuity.

The first-of-its-kind device could significantly accelerate chemical discovery of molecules for pharmaceutical and many other applications.

Prof. Timothy Noël at the UvA’s Van ‘t Hoff Institute for Molecular Sciences said: “In a week, we can optimise the synthesis of about ten to twenty molecules.

“This would take a PhD student several months.”

The device not only yields the best reaction conditions, but also provides the settings for scale-up.

Noël added: “This means we can produce quantities that are directly relevant for suppliers to the pharmaceutical industry, for example.”

With RoboChem, a robotic needle carefully collects starting materials and mixes these together in small volumes of just over half a millilitre.

These then flow through the tubing system towards the reactor where the light from powerful LEDs triggers the molecular conversion by activating a photocatalyst included in the reaction mixture.

The flow then continues towards an automated NMR spectrometer that identifies the transformed molecules with the data fed back in real-time to the computer that controls RoboChem.

Noël said: This is the brain behind RoboChem.

“It processes the information using artificial intelligence.

“We use a machine learning algorithm that autonomously determines which reactions to perform.

“It always aims for the optimal outcome and constantly refines its understanding of the chemistry.”

Noël said the system has impressed him with its ingenuity.

The researcher added: ‘I have been working on photocatalysis for more than a decade now.

“Still, RoboChem has shown results that I would not have been able to predict.

“For instance, it has identified reactions that require only very little light.

“At times I had to scratch my head to fathom what it had done.

“You then wonder: would we have done it the same way?

“In retrospect, you see RoboChem’s logic. But I doubt if we would have obtained the same results ourselves. Or not as quickly, at least.”

Image: University of Amsterdam

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