Domain-Adapted Molecular Language Models for Efficient Search of Make-on-Demand Libraries
Pretrained molecular language models are increasingly used as molecular encoders for learning structure-property relationships. However, their practical suitability for molecular discovery within and beyond their pretraining domain remains unclear. Herein, we systematically benchmark four molecular language models acro...
Henrik Wille, Luis-Finley Schütz, Felix Strieth-Kalthoff
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