Augmenting molecular encoders with a similarity graph of smaller 'ancestor' molecules and their property labels improves regression MAE by a reported 32.3% on QM7 and QM9.
Enumeration of 166 billion organic small molecules in the chemical universe database gdb-17
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Can Molecular Evolution Mechanism Enhance Molecular Representation?
Augmenting molecular encoders with a similarity graph of smaller 'ancestor' molecules and their property labels improves regression MAE by a reported 32.3% on QM7 and QM9.