Microsoft recently published a study on the advancements that had been made in this area as part of an initiative to research the predictive capabilities of chemical reaction simulations, in partnership with ETH Zurich and the Pacific Northwest National Laboratory. The Redmond-based company’s quantum computing team has commented on some of these advancements recently, stressing the enormous benefits of what is known as the AutoRXN workflow.
The new workflow, for one, has various automation features that let scientists concentrate more on creating new goods and techniques rather than getting bogged down in the human inputs needed by procedures like predictive chemical synthesis and catalysis. The research team was able to accelerate the automation process by 30 times and cut costs by 10 times by optimising the necessary code and making it cloud native.
The AutoRXN workflow’s operation has been explained in the following way:
The AutoRXN workflow automates data collection and evaluation, including back-checking of results by alternative simulation approaches, carries out a massive number of comparatively inexpensive quantum chemical calculations for exploration, and automatically refines the results obtained by a massive number of expensive correlated ab initio calculations.
The most recent workflow significantly broadens chemical reaction pathways and enables thousands of different combinations to be used. Additionally, the setups offer greater accuracy than has previously been feasible, allowing for the production of more reliable figures while simultaneously increasing throughput.
Microsoft is a big fan of these developments and thinks that using cloud and quantum computing would make it possible to solve problems that are currently “apparently insurmountable.”