The ultimate manifestation of the Chemputer^® (chemical computer) is a system able to synthesise a molecule in a completely automatic way (without any human intervention). Ask the Chemputer^® to produce a sample of a given molecule, come back a few days later, and get a sample of the molecule you requested, produced in total autonomy by the Chemputer^® with high yield and purity. The Chemputer^® will enable fast discovery of new molecules and development of cost-effective and sustainable processes to produce these molecules. The economic, societal and environmental impact of such a technology is obviously immense.

The Chemputer^® will be composed of several parts:

• Data: to power predictive and prescriptive Machine Learning algorithms
• Software: (including machine learning algorithms), that designs experiments, controls the hardware to run the experiments and processes the data produced by the experiments
• Harware: to perform chemistry experiments (by executing machine-readable code) and measure their outcome

As of today, ChemAI already has a strong technology base, protected by granted patents, that is precursor for full Chemputation. That technology comprises:

• Synthetic accessibility scoring, allowing to estimate how easy/difficult a molecule will be to synthesise
• Synthetic route design (retrosynthesis), suggesting a several putative synthetic routes for a given molecule, with the ability to filter these routes based on criteria including the price of chemicals or their sustainability
• Database searches, to identify previous instances of a given reaction
• Bayesian optimisation to find optimal reaction parameters within a design space chosen by the user, either in open-loop (with intervention of a human to run the suggested experiments) or in closed-loop (fully automated)
• Rich data collection (including recipes, time-course data collected by sensors and events), allowing to build more accurate machine learning models and better data analysis
• Algorithms that generate machine-readable code to enable robotic control
• A proprietary data set of several millions of chemical reactions, powering ChemAI’s machine learning algorithms

The fact that we are able to automatically perform retrosynthetic analysis and that we have already performed closed-loop optimisation of chemical reactions, in batch and continuous reactors, is a demonstration that the Chemputer^® will become a reality in the coming years. 

However, we have not yet achieved true and complete Chemputation. We are working hard on it and have several important milestones ahead of us:

• At the end of each experiment, feed back the data to the reaction database so that it gets used during further retrosynthetic analyses, thus augmenting them
• Wider automation capabilities, including lab orchestration and integration of more robotic hardware
• Integration of more analytical equipment (online and offline)
• Integration with common Electronic Lan Notesbooks (ELNs)
• Inventory management
• Account for sustainability for predictions/suggestions
• And many more..

Stay tuned for news about our progress towards the Chemputer^®. If you want to be part of that journey and join our industrial and academic partners please get in touch!

“CHEMPUTER” is a registered trademark of ChemAI.