Wen Shu

3D-GSRD: 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding

Masked graph modeling (MGM) is a promising approach for molecular representation learning (MRL). However, extending the success of re-mask decoding from 2D to 3D MGM is non-trivial, primarily due to two conflicting challenges: avoiding 2D structure leakage to the decoder, while still providing suffi…