Node-Aligned Graph-to-Graph Generation for Retrosynthesis Prediction. - Lin Yao 003; Zhen Wang; Wentao Guo 004; Shang Xiang; Wentan Liu; Guolin Ke (CoRR, 2023)

MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction. - Fanmeng Wang; Wentao Guo 004; Minjie Cheng; Shen Yuan; Hongteng Xu; Zhifeng Gao (CIKM, 2024)

Predicting Polymer Properties Based on Multimodal Multitask Pretraining. - Fanmeng Wang; Wentao Guo 004; Minjie Cheng; Shen Yuan; Hongteng Xu; Zhifeng Gao (CoRR, 2024)

A high-accuracy multi-model mixing retrosynthetic method. - Shang Xiang; Lin Yao 003; Zhen Wang; Qifan Yu; Wentan Liu; Wentao Guo 004; Guolin Ke (CoRR, 2024)

PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models. - Fanmeng Wang; Wentao Guo 004; Qi Ou; Hongshuai Wang; Haitao Lin; Hongteng Xu; Zhifeng Gao (CoRR, 2025)

Toward a unified benchmark and framework for deep learning-based prediction of nuclear magnetic resonance chemical shifts. - Fanjie Xu; Wentao Guo 004; Feng Wang; Lin Yao 003; Hongshuai Wang; Fujie Tang; Zhifeng Gao; Linfeng Zhang 002; Weinan E; Zhong-Qun Tian; Jun Cheng (Nat. Comput. Sci., 2025)

MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs. - Guojiang Zhao; Sihang Li 002; Zixiang Lu; Zheng Cheng; Haitao Lin; Lirong Wu; Hanchen Xia; Hengxing Cai; Wentao Guo 004; Hongshuai Wang; Mingjun Xu; Siyu Zhu; et al. (CoRR, 2025)