Simplifying quantum simulations—symmetry can cut computational effort by several orders of magnitude

Quantum computer research is advancing at a rapid pace. Today's devices, however, still have significant limitations: For example, the length of a quantum computation is severely limited—that is, the ...
Michigan Technological University

Researchers Apply Machine Learning and AI in Search of Less Costly Electronic Structure Method

Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...
Informationsdienst Wissenschaft

Machine Learning Helps Solve Central Problem of Quantum Chemistry

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron ...
Nanowerk

A topology-based shortcut for predicting atomic charges in MOFs to speed up materials screening

A new topology-based method predicts atomic charges in metal-organic frameworks from bond connectivity alone, making large-scale computational screening practical.
The Conversation

Google Deepmind founder shares Nobel prize in chemistry for AI that unlocks the shape of proteins

Matthew Addicoat receives funding from EPSRC and the Royal Society. Using computers to carry out protein design and for predicting protein structures are two sides of the same coin. They are ...