Yanfei Guan

8PUBLICATIONS
23CO-AUTHORS
Proteins and peptidesComputational chemistryNonlinear optics and spectroscopySemi- and unsupervised learningBioinformatic methods development
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Publications (8)

|Jun 17, 2026
Structure-Guided Discovery of Selective Polo-Like Kinase 3 Inhibitors.

|Jun 05, 2023
S

Yanfei Guan, Taegyo Lee, Ke Wang

|Oct 20, 2021
Real-time prediction of <sup>1</sup>H and <sup>13</sup>C chemical shifts with DFT accuracy using a 3D graph neural network.

Yanfei Guan, S V Shree Sowndarya, Liliana C Gallegos

|Jun 24, 2021
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors.

Yanfei Guan, Connor W Coley, Haoyang Wu

|Jun 24, 2021
Evaluating and clustering retrosynthesis pathways with learned strategy.

Yiming Mo, Yanfei Guan, Pritha Verma

|Jul 23, 2020
Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.

Peter C St John, Yanfei Guan, Yeonjoon Kim

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Frequent Collaborators

4 joint publications

Peter C St John

4 joint publications

Robert S Paton

3 joint publications

Seonah Kim

2 joint publications

Yeonjoon Kim