Search

11 results in Authors: Hongliang Duan

Theoretical and Computational Chemistry

Working Paper

Forward Reaction Prediction as Reverse Verification: A Novel Approach to Retrosynthesis

Ling Wang, Chengyun Zhang, Renren Bai, Jianjun Li, Hongliang Duan

Version 1 posted 27 October 2020

459

Downloads

Theoretical and Computational Chemistry

Working Paper

Transformer: Linking Atom Mapping and Neural Machine Translation

Chengyun Zhang, Ling Wang, Yejian Wu, Yun Zhang, An Su, Hongliang Duan

Version 1 posted 03 November 2020

487

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Virtual data augmentation method for reaction prediction in small dataset scenario

Xinyi Wu, Yun Zhang, Jiahui Yu, Chengyun Zhang, Haoran Qiao, Yejian Wu, Zhipeng Wu, Xinqiao Wang, Hongliang Duan

Version 1 posted 09 February 2022

377

Downloads

Organic Chemistry

Working Paper

A novel application of generation model in foreseeing ‘future’ reactions

Hongliang Duan, Liefeng Ma, Lujing Cao, Yejian Wu, Zhajun Zhan

Version 1 posted 25 May 2022

260

Downloads

Organic Chemistry

Working Paper

Generation of novel Diels-Alder reactions using a generative adversarial network

Sheng Li, Xinqiao Wang, Yejian Wu, Hongliang Duan, Lan Tang

Version 1 posted 26 May 2022

230

Downloads

Theoretical and Computational Chemistry

Working Paper

Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions

An Su, Ling Wang, Xinqiao Wang, Chengyun Zhang, Yejian Wu, Hongliang Duan

Version 2 posted 23 June 2021

680

Downloads

Organic Chemistry

Working Paper

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

435

Downloads

Citations

Organic Chemistry

Working Paper

From Theory to Experiment: Transformer-Based Generation Enables Rapid Discovery of Novel Reactions

Xinqiao Wang, Chuansheng Yao, Yun Zhang, Jiahui Yu, Haoran Qiao, Chengyun Zhang, Yejian Wu, Renren Bai, Hongliang Duan

Version 2 posted 10 August 2021

403

Downloads

Citations

Organic Chemistry

Working Paper

Self-supervised molecular pretraining strategy for low-resource reaction prediction scenarios

Chengyun Zhang, Xiang Cai, Haoran Qiao, Yun Zhang, Yejian Wu, Xinqiao Wang, Haiying Xie, Feng Luo, Hongliang Duan

Version 2 posted 27 July 2021

697

Downloads

Theoretical and Computational Chemistry

Working Paper

A Graph-Convolutional Neural Network for Addressing Small-Scale Reaction Prediction

Yejian Wu, Chengyun Zhang, Ling Wang, Hongliang Duan

Version 1 posted 02 February 2021

465

Downloads

Search

Refine Search

11 results in Hongliang Duan in Authors: Hongliang Duan

Forward Reaction Prediction as Reverse Verification: A Novel Approach to Retrosynthesis

Transformer: Linking Atom Mapping and Neural Machine Translation

Virtual data augmentation method for reaction prediction in small dataset scenario

A novel application of generation model in foreseeing ‘future’ reactions

Generation of novel Diels-Alder reactions using a generative adversarial network

Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions

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

From Theory to Experiment: Transformer-Based Generation Enables Rapid Discovery of Novel Reactions

Self-supervised molecular pretraining strategy for low-resource reaction prediction scenarios

A Graph-Convolutional Neural Network for Addressing Small-Scale Reaction Prediction

11 results in Authors: Hongliang Duan