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 ...
WEST LAFAYETTE, Ind. – Machine learning has been used widely in the chemical sciences for drug design and other processes. The models that are prospectively tested for new reaction outcomes and used ...
Using fundamental calculations of molecular interactions, they created a catalyst with 100% selectivity in producing propylene, a key precursor to plastics and fabric manufacturing Researchers at ...
A research team from the Korea Advanced Institute of Science and Technology has developed an AI model to predict adverse reactions between oral anti-COVID-19 medication and prescription drugs.
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 ...
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