2 citations · 3 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2023★ 1 cited
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning
Jie Li, Jiashu Liang, Zhe Wang +5
Theoretical predictions of NMR chemical shifts from first-principles can greatly facilitate experimental interpretation and structure identification. However, accurate prediction o…
physics.chem-ph2019★ 2 cited
A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography
Shuai Liu, Jie Li, Kochise C. Bennett +6
We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data repr…