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.
no code implementations • 11 Jan 2023 • Zhu Liang, Matthew R. Carbone, Wei Chen, Fanchen Meng, Eli Stavitski, Deyu Lu, Mark S. Hybertsen, Xiaohui Qu
A new semi-supervised machine learning method for the discovery of structure-spectrum relationships is developed and demonstrated using the specific example of interpreting X-ray absorption near-edge structure (XANES) spectra.