Microsoft enhances quantum platform with advanced AI, molecular simulation capabilities
Generative Chemistry allows researchers to request molecules with specific attributes and input details about their intended usage, enabling the system to analyze relevant molecular properties effectively.
Generative Chemistry allows researchers to request molecules with specific attributes and input details about their intended usage, enabling the system to analyze relevant molecular properties effectively. Microsoft states that this functionality will not only present suitable candidates based on the given criteria but also propose novel molecules possessing beneficial characteristics tailored for a particular application, and whose synthesis can be accomplished within a reasonable number of steps.
In the realm of molecular simulations, Density Functional Theory (DFT) serves as a fundamental approach utilized by researchers to replicate and explore the electronic configuration of atoms, molecules, nanoparticles, as well as various surfaces and interfaces. The complexities of DFT simulations often necessitate extensive computational resources for optimization and execution, typically requiring access to supercomputing capabilities.
As a significant development, Microsoft has introduced Accelerated DFT as a managed solution within Azure Quantum Elements to facilitate the rapid execution of these simulations. The company claims that this approach can achieve speeds described as “unprecedented,” offering a performance increase of an order of magnitude in contrast to PySCF, a popular open-source DFT software, as mentioned in the announcement.
About Author
