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Journal of Medicinal Chemistry
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June 1, 2022
TocoDecoy: A New Approach to Design Unbiased Datasets for Training and Benchmarking Machine-Learning Scoring Functions
Xujun Zhang, Chao Shen, Ben Liao, et al.
Nature Communications
|
March 7, 2026
A scalable and quantum-accurate foundation model for biomolecular force fields via linearly tensorized quadrangle attention
Qun Su, Kai Zhu, Qiaolin Gou, et al.
Journal of Medicinal Chemistry
|
September 6, 2022
ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery
Jike Wang, Xiaorui Wang, Huiyong Sun, et al.
Nucleic Acids Research
|
May 6, 2025
HawkDock version 2: an updated web server to predict and analyze the structures of protein-protein complexes
Xujun Zhang, Linlong Jiang, Gaoqi Weng, et al.
Nature Communications
|
August 26, 2024
Multi-modal deep learning enables efficient and accurate annotation of enzymatic active sites
Xiaorui Wang, Xiaodan Yin, Dejun Jiang, et al.
Chemical Science
|
December 12, 2024
3DSMILES-GPT: 3D molecular pocket-based generation with token-only large language model
Jike Wang, Hao Luo, Rui Qin, et al.
Nature Communications
|
November 23, 2024
ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning
Mingyang Wang, Shuai Li, Jike Wang, et al.
Research (Washington, D.C.)
|
October 18, 2023
Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center
Xiaorui Wang, Chang-Yu Hsieh, Xiaodan Yin, et al.
Research (Washington, D.C.)
|
July 26, 2024
Highly Accurate and Efficient Deep Learning Paradigm for Full-Atom Protein Loop Modeling with KarmaLoop
Tianyue Wang, Xujun Zhang, Odin Zhang, et al.
Chemical Science
|
February 27, 2023
MetalProGNet: a structure-based deep graph model for metalloprotein-ligand interaction predictions
Dejun Jiang, Zhaofeng Ye, Chang-Yu Hsieh, et al.
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of 8
Search research articles
Search
Showing results (61-70 of 76) with videos related to
Sort By:
Page
of 8
Journal of Medicinal Chemistry
|
June 1, 2022
TocoDecoy: A New Approach to Design Unbiased Datasets for Training and Benchmarking Machine-Learning Scoring Functions
Xujun Zhang, Chao Shen, Ben Liao, et al.
Nature Communications
|
March 7, 2026
A scalable and quantum-accurate foundation model for biomolecular force fields via linearly tensorized quadrangle attention
Qun Su, Kai Zhu, Qiaolin Gou, et al.
Journal of Medicinal Chemistry
|
September 6, 2022
ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery
Jike Wang, Xiaorui Wang, Huiyong Sun, et al.
Nucleic Acids Research
|
May 6, 2025
HawkDock version 2: an updated web server to predict and analyze the structures of protein-protein complexes
Xujun Zhang, Linlong Jiang, Gaoqi Weng, et al.
Nature Communications
|
August 26, 2024
Multi-modal deep learning enables efficient and accurate annotation of enzymatic active sites
Xiaorui Wang, Xiaodan Yin, Dejun Jiang, et al.
Chemical Science
|
December 12, 2024
3DSMILES-GPT: 3D molecular pocket-based generation with token-only large language model
Jike Wang, Hao Luo, Rui Qin, et al.
Nature Communications
|
November 23, 2024
ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning
Mingyang Wang, Shuai Li, Jike Wang, et al.
Research (Washington, D.C.)
|
October 18, 2023
Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center
Xiaorui Wang, Chang-Yu Hsieh, Xiaodan Yin, et al.
Research (Washington, D.C.)
|
July 26, 2024
Highly Accurate and Efficient Deep Learning Paradigm for Full-Atom Protein Loop Modeling with KarmaLoop
Tianyue Wang, Xujun Zhang, Odin Zhang, et al.
Chemical Science
|
February 27, 2023
MetalProGNet: a structure-based deep graph model for metalloprotein-ligand interaction predictions
Dejun Jiang, Zhaofeng Ye, Chang-Yu Hsieh, et al.
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of 8