AI Case Study

Researchers at the University of Glasgow develop platform to locate new molecules using machine learning

Chemists at the University of Glasgow claim that a new platform may help discover new molecules. The research team have trained an organic chemical synthesis robot to explore chemical reactions using image analysis machine learning software. In a demonstration, after exploring only 10% of the possible reactions the system predicted which combinations of starting chemicals should be explored to create new reactions and molecules with over 80% accuracy.

Industry

Public And Social Sector

Education And Academia

Project Overview

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.

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."

Reported Results

"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."

Technology

"Full automation of the synthesis, reaction recording and crystal recognition were achieved using the platform described above combined with image analysis machine-learning software." (paper)

Function

R And D

Core Research And Development

Background

"The development of the internet of things has led to an explosion in the number of networked devices capable of control and computing. However, whilst common place in remote sensing, these approaches have not impacted chemistry due to difficulty in developing systems flexible enough for experimental data collection." (paper)

Benefits

Data