Fig. 3: Solvent analysis and impact on predictions. | Communications Chemistry

Fig. 3: Solvent analysis and impact on predictions.

From: TransPeakNet for solvent-aware 2D NMR prediction via multi-task pre-training and unsupervised learning

Fig. 3

A The distribution of 9 solvent classes in the training dataset. B Solvent effect on proton shift prediction. When using the correct solvent information, the model provides the most accurate shift prediction. In most cases, specifying the solvent as “unknown” yields better performance, than using a wrong solvent as input. The acid solvent environment is marked as “N/A” in the table because it was not captured in the test dataset due to its low presence in the dataset.

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