E-LIB Suche - Ergebnisse für: Guan, Xingyi

1

Mining for Potent Inhibitors through Artificial Intelligenc..:

Li, Jie ; Zhang, Oufan ; Sun, Kunyang...
Journal of Chemical Information and Modeling. , 2024

Link: https://doi.org/10.1021/..

2

Using machine learning to go beyond potential energy surfac..:

Guan, Xingyi ; Heindel, Joseph P. ; Ko, Taehee..
Nature Computational Science. , 2023

Link: https://doi.org/10.1038/..

3

Android-Based Binary Code Function Fast Positioning Technol..:

, In: 2023 IEEE 3rd International Conference on Information Technology, Big Data and Artificial Intelligence (ICIBA),

Guan, Xingyi ; Zhao, Min - p. 834-838 , 2023

Link: https://doi.org/10.1109/..

4

Using Diffusion Maps to Analyze Reaction Dynamics for a Hyd..:

Ko, Taehee ; Heindel, Joseph P. ; Guan, Xingyi...
Journal of Chemical Theory and Computation. 19 (2023) 17 - p. 5872-5885 , 2023

Link: https://doi.org/10.1021/..

5

NewtonNet: a Newtonian message passing network for deep lea..:

Haghighatlari, Mojtaba ; Li, Jie ; Guan, Xingyi...
Digital Discovery. 1 (2022) 3 - p. 333-343 , 2022

Link: https://doi.org/10.1039/..

6

Mechanism of the Stereoselective Catalysis of Diels–Alderas..:

Li, Bo ; Guan, Xingyi ; Yang, Song...
Journal of the American Chemical Society. 144 (2022) 11 - p. 5099-5107 , 2022

Link: https://doi.org/10.1021/..

7

M-Chem: a modular software package for molecular simulation..:

Witek, Jagna ; Heindel, Joseph P. ; Guan, Xingyi...
Molecular Physics. 121 (2022) 9-10 - p. , 2022

Link: https://doi.org/10.1080/..

8

A benchmark dataset for Hydrogen Combustion:

Guan, Xingyi ; Das, Akshaya ; Stein, Christopher J....
Scientific Data. 9 (2022) 1 - p. , 2022

Link: https://doi.org/10.1038/..

9

Recent Advances for Improving the Accuracy, Transferability..:

Leven, Itai ; Hao, Hongxia ; Tan, Songchen...
Journal of Chemical Theory and Computation. 17 (2021) 6 - p. 3237-3251 , 2021

Link: https://doi.org/10.1021/..

10

Protein C-GeM: A Coarse-Grained Electron Model for Fast and..:

Guan, Xingyi ; Leven, Itai ; Heidar-Zadeh, Farnaz.
Journal of Chemical Information and Modeling. 61 (2021) 9 - p. 4357-4369 , 2021

Link: https://doi.org/10.1021/..

11

Beyond potential energy surface benchmarking: a complete ap..:

Guan, Xingyi ; Heindel, Joseph ; Ko, Taehee..
http://arxiv.org/abs/2306.08273. , 2023

Link: http://arxiv.org/abs/230..

12

M-Chem: a modular software package for molecular simulation..:

Witek, Jagna ; Heindel, Joseph P ; Guan, Xingyi...
qt6j88b5ss. , 2023

Link: https://escholarship.org..

13

M-Chem:a modular software package for molecular simulation ..:

Witek, Jagna ; Heindel, Joseph P ; Guan, Xingyi...
https://research.rug.nl/en/publications/29c10c3f-2b32-4760-9bc1-cbb6daa712e8. , 2023

Link: https://hdl.handle.net/1..

14

Using Diffusion Maps to Analyze Reaction Dynamics for a Hyd..:

Ko, Taehee ; Heindel, Joseph ; Guan, Xingyi...
http://arxiv.org/abs/2304.09296. , 2023

Link: http://arxiv.org/abs/230..

15

Leak Proof PDBBind: A Reorganized Dataset of Protein-Ligand..:

Li, Jie ; Guan, Xingyi ; Zhang, Oufan...
http://arxiv.org/abs/2308.09639. , 2023

Link: http://arxiv.org/abs/230..