Chemistry-informed molecular graph as reaction descriptor for machine-learned retrosynthesis planning
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DOI: 10.1073/pnas.2212711119
Abstract: Significance Machine learning has achieved great success in retrosynthesis planning. We introduced chemical information, including NMR chemical shifts, bond energies, catalysts, and solvents into the descriptor of molecules and reactions and into molecular graphs to… read more here.
Keywords: reaction; machine; chemistry; molecular graph ... See more keywords