AI discovers routes for recycling chemical waste

RESEARCHERS have used artificial intelligence (AI) to discover routes for recycling waste into useful products.

The work addresses the challenge of carrying out comprehensive analysis to understand which valuable products can be produced from a diverse range of waste products, and could help achieve circular chemistry.

Bartosz Grzybowski led a team that used the drug discovery platform Allchemy to discover “tens of thousands of routes” for using waste compounds produced at commercial scales to create about 300 known chemicals used in pharmaceuticals and agriculture. Grzybowski is a Professor in the Institute of Organic Chemistry at the Polish Academy of Sciences, Poland.

Allchemy combines state-of-the-art computational synthesis with AI algorithms to predict molecular properties. The research team input about 200 waste substrates into the discovery tool and generated a large-scale network comprising “close to a billion molecules”, from which they identified useable target molecules focusing on agrochemicals and drugs.

The team used experiments to validate several of the suggested routes, including via an industrially realistic demonstration using the Pharmacy on Demand flow chemistry platform. Pharmacy on Demand is an advanced, miniaturised, and automated suite of pharmaceutical manufacturing systems, which belongs to technology company On Demand Pharmaceuticals.

They also used an algorithm to evaluate synthesis routes with respect to sustainability and process metrics.

Though the study focused on agrochemicals and drugs, Grzybowski acknowledged that the generated network could include other “interesting molecules”. He also highlighted that Allchemy accepts arbitrary substrates and adding other industrial wastes or starting materials (or intermediates) could allow “completely new molecular spaces to be explored”.

In a paper about the work, the researchers said that wide adoption of computerised waste-to-valuables algorithms can accelerate productive reuse of chemicals that would otherwise be stored, disposed of, or pose environmental hazards.

Grzybowski said: “We are talking to many industrial and some governmental players to deploy Allchemy to orchestrate circular chemistry and waste-reutilisation at wider scales.

“Ultimately, I see the software to be a ‘chemical brain’ on a platform in which some organisations input the wastes they would like to get rid of, the software makes predictions [on] what valuables can be made of these wastes, and then some other enterprises make offers to take over these wastes and carry out the syntheses.”

He added: “I am actually keenly interested in how this pans out – everyone is talking about circular chemistry and now there is a tool with unparalleled capacity to plan circular syntheses. Will it really impact how we deal with chemical wastes or will the ‘business-as-usual’ prevail?”

Nature: https://doi.org/hrxd