An interesting post from Nvidia.
nvMolKit, is a standalone, GPU-accelerated library that delivers 1-4 orders of magnitude of acceleration across five key functions: Morgan Fingerprinting, Tanimoto Similarity, Cosine Similarity, Merck Molecular Force Field (MMFF) geometry minimization, and ETKDG conformer generation.
Full details are here https://research.nvidia.com/labs/dbr/blog/nvMolKit/?ncid=so-twit-838593
Also on GitHub https://github.com/NVIDIA-Digital-Bio/nvMolKit