A contrastive GNN with external attention, pre-trained on ~100M molecules, improves multi-task ADMET prediction and shows prospective wet-lab agreement on three compounds.
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MEGA-CL: A Molecular Foundation Model for Generalizable ADMET Prediction through Graph External Attention and Contrastive Learning
A contrastive GNN with external attention, pre-trained on ~100M molecules, improves multi-task ADMET prediction and shows prospective wet-lab agreement on three compounds.