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New Application of Natural Language Processing（NLP）for Chemist Predicting Intermediate and Providing an Effective Direction for Mechanism Inference

Jiangcheng Xu, Yun Zhang, Jiale Han, Haoran Qiao, Chengyun zhang, Jing Tang, Shen Xi, Bin Sun, Silong Zhai, Xinqiao Wang, Yejian Wu, Weike Su, Hongliang Duan

Version 1 posted 07 September 2021

408

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1

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Physical Chemistry

Working Paper

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Jiahui Yu, Chengwei Zhang, Yingying Cheng, Yun-Fang Yang, Yuan-Bin She, Fengfan Liu, Weike Su, An Su

Version 3 posted 06 October 2022

717

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Chemical Engineering and Industrial Chemistry

Working Paper

FlowBO: A Flow Chemistry Bayesian Optimization Framework Benchmarked by Kinetic Models

Guihua Luo, Xilin Yang, Tingting Qi, Qilin Xu, Weike Su, An Su

Version 1 posted 14 February 2023

380

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1

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Catalysis

Working Paper

Iron-Catalyzed Asymmetric Csp3–H/Csp3–H Coupling：Improve the Chirality Induction by Mechanochemical Liquid-Assisted Grinding

Ping Ying, Tao Ying, Hong Chen, Keyu Xiang, Weike Su, Jingbo Yu

Version 1 posted 05 September 2023

423

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Chemical Engineering and Industrial Chemistry

Working Paper

Continuous flow synthesis of N,O-dimethyl-N'-nitroisourea monitored by inline FTIR: comparing machine learning and kinetic modeling for optimization

Jiapeng Guo, Guihua Luo, Kejie Chai, Weike Su, An Su

Version 1 posted 15 March 2024

93

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Chemical Engineering and Industrial Chemistry

Working Paper

Optimization of heterogeneous continuous flow hydrogenation using FTIR inline analysis: a comparative study of multi-objective Bayesian optimization and kinetic modeling

Kejie Chai, Weida Xia, Runqiu Shen, Guihua Luo, Yingying Cheng, Weike Su, An Su

Version 1 posted 12 March 2024

56

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Theoretical and Computational Chemistry

Working Paper

PhotoCat: An Artificial Intelligence-Driven Synthesis Planning Platform for Photocatalysis

Jiangcheng Xu, An Su, Panyi Huang, Wenbo Yu, Kui Du, Zhidan Fan, Bin Sun, Zhicheng Zhong, Can Jin, Weike Su

Version 2 posted 12 September 2023

362

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Chemical Engineering and Industrial Chemistry

Working Paper

Optimizing telescoped heterogeneous catalysis with noise-resilient multi-objective Bayesian optimization

Guihua Luo, Xilin Yang, Weike Su, Tingting Qi, Qilin Xu, An Su

Version 1 posted 30 January 2024

147

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8 results in Weike Su in Authors: Weike Su

New Application of Natural Language Processing（NLP）for Chemist Predicting Intermediate and Providing an Effective Direction for Mechanism Inference

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

FlowBO: A Flow Chemistry Bayesian Optimization Framework Benchmarked by Kinetic Models

Iron-Catalyzed Asymmetric Csp3–H/Csp3–H Coupling：Improve the Chirality Induction by Mechanochemical Liquid-Assisted Grinding

Continuous flow synthesis of N,O-dimethyl-N'-nitroisourea monitored by inline FTIR: comparing machine learning and kinetic modeling for optimization

Optimization of heterogeneous continuous flow hydrogenation using FTIR inline analysis: a comparative study of multi-objective Bayesian optimization and kinetic modeling

PhotoCat: An Artificial Intelligence-Driven Synthesis Planning Platform for Photocatalysis

Optimizing telescoped heterogeneous catalysis with noise-resilient multi-objective Bayesian optimization

8 results in Authors: Weike Su