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5 results in Authors: Chang-Yu Hsieh

Theoretical and Computational Chemistry

3D Molecular Pocket-based Generation with Token-only Large Language Model

Jike Wang, Hao Luo, Rui Qin, Mingyang Wang, Meijing Fang, Odin Zhang, Qiaolin Gou, Qun Su, Chao Shen, Ziyi You, Xiaozhe Wan, Liwei Liu, Chang-Yu Hsieh, Tingjun Hou, Yu Kang

Version 2 posted 19 August 2024

700

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Organic Chemistry

RetroPrime: A Chemistry-Inspired and Transformer-based Method for Retrosynthesis Predictions

Xiaorui Wang, Jiezhong Qiu, Yuquan Li, Guangyong Chen, Huanxiang Liu, Ben Liao, Chang-Yu Hsieh, Xiaojun Yao

Version 2 posted 26 November 2020

1,320

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1

Citations

Theoretical and Computational Chemistry

Transfer Learning with Graph Neural Networks for Optoelectronic Properties of Conjugated Oligomers

Chee Kong Lee, Chengqiang Lu, Yue Yu, Qiming Sun, Chang-Yu Hsieh, Shengyu Zhang, Qi Liu, Liang Shi

Version 1 posted 16 November 2020

1,633

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1

Citations

Theoretical and Computational Chemistry

MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction

Jialu Wu, Yue Wan, Zhenxing Wu, Shengyu Zhang, Dongsheng Cao, Chang-Yu Hsieh, Tingjun Hou

Version 1 posted 11 July 2022

553

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2

Citations

Theoretical and Computational Chemistry

Robust Protein-Ligand Interaction Modeling Integrating Physical Laws and Geometric Knowledge for Absolute Binding Free Energy Calculation

Qun Su, Jike Wang, Qiaolin Gou, Renling Hu, Hui Zhang, Linlong Jiang, Tianyue Wang, Yifei Liu, Chao Shen, Yu Kang, Chang-Yu Hsieh, Tingjun Hou

Version 1 posted 15 November 2024

382

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