Researchers can ask Generative Chemistry for molecules with desired characteristics, as well as provide information about their specific application and let the system help determine relevant molecular properties, according to Microsoft. The function will not only provide them with candidates that match their parameters, but will also suggest molecules that have not been seen before with useful properties tuned for a specific application and whose synthesis is feasible in a reasonable number of steps.
Density functional theory (DFT) is a method used in a variety of molecular simulations that helps researchers simulate and study the electronic structure of atoms, molecules and nanoparticles, as well as surfaces and interfaces. These DFT simulations can be complex and computationally intensive to optimize and run, often requiring the use of supercomputers.
Microsoft has now added Accelerated DFT as a managed service to Azure Quantum Elements to run these simulations at what the company says is “unprecedented speed”; that is, an order of magnitude faster compared to PySCF, a widely used open source DFT code, according to the publication.
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