Preprint
Jul 2026
Rem3Di: Learning smooth, chiral 3D molecular descriptors from atomistic foundation models
Rem3Di is introduced, a representation-learning framework that repurposes latent features from atomistic foundation models as transferable molecular descriptors for property prediction and virtual screening and provides a route from simulation-trained atomistic representations to transferable, chirality-aware molecular...
Steffen Wedig, F. Burton, Rokas Elijošius et al.
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