Published March 21, 2026
| Version v3
Dataset
Open
Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts
Authors/Creators
- 1. State Key Laboratory of Physical Chemistry of Solid Surface, iChEM, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
- 2. DP Technology, Beijing 100080, China
- 3. Department of Chemistry, University of California, Davis, CA 95616, USA
- 4. Pen-Tung Sah Institute of Micro-Nano Science and Technology, Xiamen University, Xiamen 361005, China
- 5. Laboratory of AI for Electrochemistry (AI4EC), Tan Kah Kee Innovation Laboratory (IKKEM), Xiamen 361005, China
- 6. AI for Science Institute, Beijing 100080, China
- 7. Center for Machine Learning Research, Peking University, Beijing 100871, China
- 8. School of Mathematical Sciences, Peking University, Beijing 100871, China
- 9. Institute of Artificial Intelligence, Xiamen University, Xiamen 361005, China