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Xingyi Guan

Showing results (1-10 of 15) with videos related to

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Journal of Chemical Information and Modeling|September 7, 2021
Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics PredictionXingyi Guan, Itai Leven, Farnaz Heidar-Zadeh, et al.
Nature Computational Science|January 4, 2024
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivityXingyi Guan, Joseph P Heindel, Taehee Ko, et al.
Journal of the American Chemical Society|March 8, 2022
Mechanism of the Stereoselective Catalysis of Diels-Alderase PyrE3 Involved in Pyrroindomycin BiosynthesisBo Li, Xingyi Guan, Song Yang, et al.
Chem|July 23, 2020
Learning to Make Chemical Predictions: the Interplay of Feature Representation, Data, and Machine Learning MethodsMojtaba Haghighatlari, Jie Li, Farnaz Heidar-Zadeh, et al.
The Journal of Physical Chemistry. B|January 5, 2026
Leak Proof PDBBind: A Reorganized Data Set of Protein-Ligand Complexes for More Generalizable Binding Affinity PredictionJie Li, Xingyi Guan, Oufan Zhang, et al.
Arxiv|August 30, 2023
Leak Proof PDBBind: A Reorganized Dataset of Protein-Ligand Complexes for More Generalizable Binding Affinity PredictionJie Li, Xingyi Guan, Oufan Zhang, et al.
Journal of Chemical Theory and Computation|August 16, 2023
Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark DatasetTaehee Ko, Joseph P Heindel, Xingyi Guan, et al.
Arxiv|March 17, 2025
A Workflow to Create a High-Quality Protein-Ligand Binding Dataset for Training, Validation, and Prediction TasksYingze Wang, Kunyang Sun, Jie Li, et al.
Digital Discovery|April 7, 2025
A workflow to create a high-quality protein-ligand binding dataset for training, validation, and prediction tasksYingze Wang, Kunyang Sun, Jie Li, et al.
Nature Communications|October 14, 2024
Analytical ab initio hessian from a deep learning potential for transition state optimizationEric C-Y Yuan, Anup Kumar, Xingyi Guan, et al.
Pageof 2

Showing results (1-10 of 15) with videos related to

Sort By:
Pageof 2
Journal of Chemical Information and Modeling|September 7, 2021
Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics PredictionXingyi Guan, Itai Leven, Farnaz Heidar-Zadeh, et al.
Nature Computational Science|January 4, 2024
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivityXingyi Guan, Joseph P Heindel, Taehee Ko, et al.
Journal of the American Chemical Society|March 8, 2022
Mechanism of the Stereoselective Catalysis of Diels-Alderase PyrE3 Involved in Pyrroindomycin BiosynthesisBo Li, Xingyi Guan, Song Yang, et al.
Chem|July 23, 2020
Learning to Make Chemical Predictions: the Interplay of Feature Representation, Data, and Machine Learning MethodsMojtaba Haghighatlari, Jie Li, Farnaz Heidar-Zadeh, et al.
The Journal of Physical Chemistry. B|January 5, 2026
Leak Proof PDBBind: A Reorganized Data Set of Protein-Ligand Complexes for More Generalizable Binding Affinity PredictionJie Li, Xingyi Guan, Oufan Zhang, et al.
Arxiv|August 30, 2023
Leak Proof PDBBind: A Reorganized Dataset of Protein-Ligand Complexes for More Generalizable Binding Affinity PredictionJie Li, Xingyi Guan, Oufan Zhang, et al.
Journal of Chemical Theory and Computation|August 16, 2023
Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark DatasetTaehee Ko, Joseph P Heindel, Xingyi Guan, et al.
Arxiv|March 17, 2025
A Workflow to Create a High-Quality Protein-Ligand Binding Dataset for Training, Validation, and Prediction TasksYingze Wang, Kunyang Sun, Jie Li, et al.
Digital Discovery|April 7, 2025
A workflow to create a high-quality protein-ligand binding dataset for training, validation, and prediction tasksYingze Wang, Kunyang Sun, Jie Li, et al.
Nature Communications|October 14, 2024
Analytical ab initio hessian from a deep learning potential for transition state optimizationEric C-Y Yuan, Anup Kumar, Xingyi Guan, et al.
Pageof 2