Identifying Semantic Component for Robust Molecular Property Prediction

1 code implementation • 8 Nov 2023 • Zijian Li, Zunhong Xu, Ruichu Cai, Zhenhui Yang, Yuguang Yan, Zhifeng Hao, Guangyi Chen, Kun Zhang

Specifically, we first formulate the data generation process from the atom level to the molecular level, where the latent space is split into SI substructures, SR substructures, and SR atom variables.

Molecular Property Prediction Property Prediction