Code for the paper: Evaluating Uncertainty-Based Active Learning for Accelerating the Generalization of Molecular Property Prediction

Data

1. For solubility data please refer to instructions on https://github.com/pnnl/solubility-prediction-paper.
2. For redox potential data please refer to https://github.com/piyushtagade/SLAMDUNCS.
3. For similarity matrix, we use either the cosine similarity between fingerprints or the cosine similarity between embeddings.
4. The pubchem OOD molecule lists are given.

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