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5 results in Authors: Siyuan Liu

Theoretical and Computational Chemistry

Building a computational ready database for macrocycles and organic cages

Siyuan Yang, Heng Ji, Jinjin Zhang, Linjiang Chen, Ming Liu

Version 3 posted 13 August 2024

555

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Physical Chemistry

Developing Differentiable Long-Range Force Field for Proteins with E(3) Neural Network Predicted Asymptotic Parameters

Zheng Cheng, Hangrui Bi, Siyuan Liu, Junmin Chen, Alston J. Misquitta, Kuang Yu

Version 2 posted 29 May 2024

384

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Theoretical and Computational Chemistry

Towards a Density-Based Description of Chemical Bonds and Noncovalent Interactions with Pauli Energy

Shubin Liu, Shujing Zhong, Xin He, Siyuan Liu, Bin Wang, Tian Lu, Chunying Rong

Version 1 posted 03 January 2022

288

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Theoretical and Computational Chemistry

Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules

Jun Xia, Chengshuai Zhao, Bozhen Hu, Zhangyang Gao, Cheng Tan, Yue Liu, Siyuan Li, Stan Z. Li

Version 1 posted 13 April 2023

1,060

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24

Citations

Theoretical and Computational Chemistry

Knowledge Discovery from Porous Organic Cages Literature Using a Large Language Model

Yaoyi Su, Siyuan Yang, Yuanhan Liu, Aiting Kai, Linjiang Chen, Ming Liu

Version 1 posted 23 October 2024

120

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