LF13329
- By combining quantum chemistry with artificial intelligence, researchers have achieved a scientific breakthrough expected to aid in exploring chemical compound space, i.e. the virtual space populated by all possible chemical compounds. The interdisciplinary team dramatically increased the speed of calculating energies of small molecules with quantum chemical accuracy. Quantum chemical methods permit scientists to calculate molecular properties on a computer from first principles (i.e., without having to conduct any experiments)—they are necessary for many chemical applications such as catalysis, or the discovery of novel materials. Previously, such calculations demanded intensive computational resources. Machine Learning, on the other hand, generates predictive models based on examples. While common in daily life, such as in Google's internet search engines or Amazon's book suggestions, it is also used in scientific domains, such as genetic research or brain computer interfaces. When applied to quantum chemistry, thousands of quantum chemical reference energies have been calculated in order to learn a molecular model. The resulting artificial intelligence machine permits the prediction of molecular properties with comparable accuracy within milliseconds, instead of hours. Such speed-up paves the way for highly accurate calculations of unprecedentedly many molecules.
