Self-Supervised Pretraining of Molecular Graph Encoders with LeJEPA
LeJEPA is adapted to molecular graphs, evaluating GPS and Chemprop-style D-MPNN encoders on the antibiotic-activity dataset and ogbg-molhiv using a multi-seed, bootstrap-based protocol, and pretraining supplies complementary information best realised through feature-level combination, while finetuning gains are weak an...