BioinformaticsbioRxivPreprint
Conformational Space Profile Enhances Generic Molecular Representation Learning
Lin Wang, Shihang Wang, Hao Yang…·Fang Bai
This paper introduces GeminiMol, a molecular representation model that incorporates conformational space profiles to improve performance on molecular property prediction and zero-shot tasks like virtual screening.
DOI 10.1101/2023.12.14.571629