The accurate prediction of molecular spectra is essential for substance discovery and structure identification, but conventional quantum chemistry methods are computationally expensive.

May 9, 2025 — As a recent leap in green chemistry, scientists have unveiled a new catalyst that enables high yields of sulfones using molecular oxygen -- at close ... Scientists Discover Class ...

Machine learning prediction of electronic structure remains a general challenge. Here, the authors have developed a model with high accuracy and transferability by treating the electron density as ...

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