A frozen ImageNet vision model reading 2D molecular drawings outperforms a quantum-descriptor tabular model for C-N coupling yield prediction, and cross-attention fusion gives 5.27% RMSE.
Comment on ”pre- dicting reaction performance in c–n cross- coupling using machine learning”.Sci- ence, 362:eaat8603, 2018
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Generic Vision and Cross-Attention for Reaction Yield Prediction
A frozen ImageNet vision model reading 2D molecular drawings outperforms a quantum-descriptor tabular model for C-N coupling yield prediction, and cross-attention fusion gives 5.27% RMSE.