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Towards DFT quality chemical shifts using deep learning

Deepshifts is a ongoing research project that uses Artificial Intelligence to infer DFT-quality, conformation & environment dependent, chemical shieldings of organic molecules, based on a subset of the GDB-8 databaset (containing only H, C, N and O).

Some preliminary results: DFT vs Deepshifts 1H shieldings

Single molecules

single molecule 1

single molecule 2

single molecule 3

water cluster

water cluster 1

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