Toward a unified benchmark and framework for deep learning-based prediction of nuclear magnetic resonance chemical shifts.

Tue, 01 Apr 2025 01:00:00 +0200

Fanjie Xu , Wentao Guo , Feng Wang, Lin Yao , Hongshuai Wang , Fujie Tang , Zhifeng Gao , Linfeng Zhang, Weinan E, Zhong-Qun Tian, Jun Cheng :
Toward a unified benchmark and framework for deep learning-based prediction of nuclear magnetic resonance chemical shifts. Nat. Comput. Sci. 5(4): 292-300 (2025)