Conformational Space Profile Enhances Generic Molecular Representation Learning
Lin Wang, Shihang Wang, Hao Yang, Shiwei Li, Xinyu Wang, Yongqi Zhou, Siyuan Tian, Lu Liu, 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.
bioRxiv · Dec 14, 2023 · PreprintBioinformatics