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4 results in Authors: Chang-Yu Hsieh

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

485

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2

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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

1,200

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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

1,510

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1

Citations

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 1 posted 09 July 2024

138

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