Phys.org

Graph neural network-guided discovery of Cu-HEA COâ‚‚ reduction catalysts

High-entropy alloys (HEAs) offer tunable compositions and surface structures, presenting significant potential for creating novel active sites to enhance CO 2 reduction (CO 2 RR) catalysis, a key ...
Nature

Integrating a multitask graph neural network with DFT calculations for site-selectivity prediction of arenes and mechanistic knowledge generation

The accurate prediction of reaction performance based on empirical knowledge paves the way to efficient molecule design. Compared with the human-summarized reaction knowledge of a focal dataset, the ...
Nature

A human-machine interface for automatic exploration of chemical reaction networks

Autonomous reaction network exploration algorithms offer a systematic approach to explore mechanisms of complex chemical processes. However, the resulting reaction networks are so vast that an ...
C&EN

Bleach and an iron catalyst make epoxidation scalable and safer

Chemists have discovered a simple iron catalyst that can turn common household bleach into a highly efficient reagent for ...