MSR AI for Science
Density Functional Theory
Advancing the frontier of quantum chemistry by combining deep learning with Density Functional Theory (DFT) to unlock unprecedented accuracy and scalability in electronic structure simulations.
Microsoft Research blog
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Microsoft Research Blog
Breaking bonds, breaking ground: Advancing the accuracy of computational chemistry with deep learning
| Rianne van den Berg, Jan Hermann, Christopher Bishop, and Paola Gori Giorgi
Microsoft researchers achieved a breakthrough in the accuracy of DFT, a method for predicting the properties of molecules and materials, by using deep learning. This work can lead to better batteries, green fertilizers, precision drug discovery, and more.
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