1 code implementation • 17 Jul 2023 • Wei Chen, Yihui Ren, Ai Kagawa, Matthew R. Carbone, Samuel Yen-Chi Chen, Xiaohui Qu, Shinjae Yoo, Austin Clyde, Arvind Ramanathan, Rick L. Stevens, Hubertus J. J. van Dam, Deyu Lu
With this dataset, we trained graph neural fingerprint docking models for high-throughput virtual COVID-19 drug screening.
2 code implementations • 7 Jul 2020 • David B. Williams-Young, Wibe A. de Jong, Hubertus J. J. van Dam, Chao Yang
We demonstrate the performance and scalability of the implementation of the purposed method in the NWChemEx software package by comparing to the existing scalable CPU XC integration in NWChem.
Computational Physics Distributed, Parallel, and Cluster Computing Chemical Physics