AI In Chemical Discovery: Why Data Generation Matters More Than Model Architecture

For R&D leaders evaluating AI investments, I’d offer one piece of advice: Before spending more on models, look hard at your ...
C&EN

Data Science and Modeling for Green Chemistry

The Data Science and Modeling for Green Chemistry award aims to recognize the research and development of computational tools that guide the design of sustainable chemical processes and the execution ...
Phys.org

Quantum chemistry simulations on a quantum computer

SO-QFT simulation of 2D hydrogenic electron. (A) Real projections of the ground ψ0,0 state (left) and a first excited ψ1,1 state (right) of 2D hydrogen. Note that the plots here do not reflect the ...
GovCon Wire

Battelle to Support Air Force’s Chemistry, Computer Modeling Efforts

Battelle has won a $9.8 million indefinite-delivery/indefinite-quantity contract from the U.S. Air Force to support computational and experimental chemistry and ...
C&EN

Model could improve promising C-H activation

The latest short science news items from C&EN. In July, James M. Mayer’s group at Yale University described a method for C-H functionalization under mild conditions by proton-coupled electron transfer ...