Quantum chemistry uses quantum mechanics for the first-principle exploration of chemical systems. In principle, all chemical phenomena can be studied by solving the Schrödinger equation, the ...
A new deep learning architecture called Hessian Interatomic Potentials predicts the full molecular Hessian directly, ...
Researchers at the University of Tokyo developed CYAN, a machine-learning method that extracts reaction rate constants from routine yield-optimization data, revealing a counterintuitive nickel ...
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