A systematic study of key elements underlying molecular property prediction.

Instead, there exists an increasing trend, which suggests that the model is prone to overestimation for molecules with high pIC50 values, and underestimation is more likely to happen for molecules with low pIC50 values.

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Nonetheless, RMSE of MolBERT shows a decreasing trend when the dataset size is greater than 10K (Supplementary Fig. 23) , whereas GROVER’s performance does not exhibit substantial improvement with increasing dataset size.

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