MARCEL
MARCEL is a PyTorch-based benchmark library that evaluates the potential of machine learning on conformer ensembles across a diverse set of molecules, datasets, and models.
Publications
Zhu, Y.; Hwang, J.; Adams, K.; Liu, Z.; Nan, B.; Stenfors, B.; Du, Y.; Chauhan, J.; Wiest, O.; Isayev, O.; Coley, C. W.; Sun, Y.; Wang, W. Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks. Int. Conf. Learn. Represent. (ICLR’24) 2024. https://sxkdz.github.io/files/publications/ICLR/MARCEL/MARCEL.pdf