Researchers overcome computational limitations to predict the starting materials of multi-step reactions using only information about the target product molecule. Researchers overcome computational ...

The GraSSCoL framework consists of three stages: pre-processing, generation, and re-ranking. Decoding cosmic evolution depends on accurately predicting the complex chemical reactions in the harsh ...

(Nanowerk News) Researchers from Carnegie Mellon University and Los Alamos National Laboratory have used machine learning to create a model that can simulate reactive processes in a diverse set of ...

Guided by quantum chemical calculations, scientists design and test a new single atom catalyst that converts propane to propylene with 100% efficiency, with little deactivation by coking. If adopted ...

New research published in Organic Letters from Purdue University scientists presents the design and development of chemical reactivity flowcharts that assist chemists in interpreting reaction outcomes ...

Researchers overcome computational limitations to predict the starting materials of multi-step reactions using only information about the target product molecule. Have you ever only caught the end of ...