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Journal of Chemical Information and Modeling
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June 18, 2025
ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction
Qiaolin Gou, Qun Su, Jike Wang, et al.
Chemical Reviews
|
September 17, 2025
Graph Neural Networks in Modern AI-Aided Drug Discovery
Odin Zhang, Haitao Lin, Xujun Zhang, et al.
Chemical Science
|
February 26, 2025
Robust protein-ligand interaction modeling through integrating physical laws and geometric knowledge for absolute binding free energy calculation
Qun Su, Jike Wang, Qiaolin Gou, et al.
Chemical Science
|
August 30, 2024
Unlocking comprehensive molecular design across all scenarios with large language model and unordered chemical language
Jie Yue, Bingxin Peng, Yu Chen, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 19, 2024
Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA-ligand complexes
Dejun Jiang, Hongyan Du, Huifeng Zhao, et al.
Journal of Medicinal Chemistry
|
December 8, 2021
InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictions
Dejun Jiang, Chang-Yu Hsieh, Zhenxing Wu, et al.
Journal of Chemical Information and Modeling
|
May 15, 2023
Molecular Generation with Reduced Labeling through Constraint Architecture
Jike Wang, Yundian Zeng, Huiyong Sun, et al.
Journal of Chemical Information and Modeling
|
February 1, 2024
Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space
Mingyang Wang, Zhengjian Wu, Jike Wang, et al.
Journal of Medicinal Chemistry
|
June 15, 2023
Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions
Xujun Zhang, Chao Shen, Tianyue Wang, et al.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|
April 4, 2025
A Multi-Objective Molecular Generation Method Based on Pareto Algorithm and Monte Carlo Tree Search
Yifei Liu, Yiheng Zhu, Jike Wang, et al.
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Search research articles
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Showing results (51-60 of 76) with videos related to
Sort By:
Page
of 8
Journal of Chemical Information and Modeling
|
June 18, 2025
ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction
Qiaolin Gou, Qun Su, Jike Wang, et al.
Chemical Reviews
|
September 17, 2025
Graph Neural Networks in Modern AI-Aided Drug Discovery
Odin Zhang, Haitao Lin, Xujun Zhang, et al.
Chemical Science
|
February 26, 2025
Robust protein-ligand interaction modeling through integrating physical laws and geometric knowledge for absolute binding free energy calculation
Qun Su, Jike Wang, Qiaolin Gou, et al.
Chemical Science
|
August 30, 2024
Unlocking comprehensive molecular design across all scenarios with large language model and unordered chemical language
Jie Yue, Bingxin Peng, Yu Chen, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 19, 2024
Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA-ligand complexes
Dejun Jiang, Hongyan Du, Huifeng Zhao, et al.
Journal of Medicinal Chemistry
|
December 8, 2021
InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictions
Dejun Jiang, Chang-Yu Hsieh, Zhenxing Wu, et al.
Journal of Chemical Information and Modeling
|
May 15, 2023
Molecular Generation with Reduced Labeling through Constraint Architecture
Jike Wang, Yundian Zeng, Huiyong Sun, et al.
Journal of Chemical Information and Modeling
|
February 1, 2024
Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space
Mingyang Wang, Zhengjian Wu, Jike Wang, et al.
Journal of Medicinal Chemistry
|
June 15, 2023
Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions
Xujun Zhang, Chao Shen, Tianyue Wang, et al.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|
April 4, 2025
A Multi-Objective Molecular Generation Method Based on Pareto Algorithm and Monte Carlo Tree Search
Yifei Liu, Yiheng Zhu, Jike Wang, et al.
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of 8