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Quantum Leap in Scientific Discovery: Microsoft Introduces Generative Chemistry & Accelerated DFT in Azure Quantum Elements

Microsoft Quantum Generative Chemistry

Microsoft recently announced its new capabilities offered by Azure Quantum Elements, a platform that aims to revolutionize scientific discovery. The platform introduces Generative Chemistry and Accelerated DFT to help researchers design new molecules and carry out quantum mechanical simulations at unprecedented speeds.

The Generative Chemistry feature is meant to offer a faster and more efficient alternative to the traditional process of discovering new molecules. Users start by providing details about the characteristics of a molecule they’re looking for (e.g. a substance that can break down rapidly in the environment). Generative Chemistry then uses a combination of AI models trained on huge datasets of existing compounds to generate a list of potential candidate molecules.

But Generative Chemistry doesn’t stop there. The platform can suggest steps for how to create the molecules in a lab, and provide insights on how to best evaluate the molecules in real-world experiments. And to ensure that the molecules it suggests are truly novel, Generative Chemistry incorporates a “feedback loop” that evaluates the molecules relative to known compounds, Microsoft says.

Azure Quantum Elements is also getting a new capability called Accelerated DFT, which allows researchers to perform quantum mechanical simulations — in this case, simulations of the electronic properties of molecules — in a matter of hours as opposed to days. Microsoft says that Accelerated DFT, which is based on technology developed by its Azure Quantum and Microsoft Research teams, was built with input from organizations like AspenTech, Unilever and DTU Energy University of Denmark.

Microsoft says that AspenTech, for example, plans to use Accelerated DFT to train AI models for tasks like characterizing new molecules and materials. And Unilever, which has been using other Azure Quantum Elements features in its R&D efforts, will use Accelerated DFT to explore new types of materials for personal care and home products, Microsoft says.

Speaking of Unilever, the company is also one of the first customers to have access to Generative Chemistry and Accelerated DFT; the features are now in private preview for select Azure Quantum Elements customers.

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