Publications

Selected publications and research projects. Official paper titles are kept in their published language.

Last updated: September 2026

SynCraft: Guiding Large Language Models to Predict Edit Sequences for Molecular Synthesizability Optimization
Junren Li, Luhua Lai
Nature Machine Intelligence — Accepted, 2026
Preprint: arXiv:2512.20333
arXiv · PDF · Scholar
A Scientific Reasoning Model for Organic Synthesis Procedure Generation
Guoqing Liu*, Junren Li*, Zihan Zhao*, Eray Inanc, Krzysztof Maziarz, Jose Garrido Torres, Victor Garcia Satorras, Shoko Ueda, Christopher M. Bishop, Marwin Segler
* Equal contribution
arXiv preprint arXiv:2512.13668, 2025
arXiv · PDF · Scholar
Computer-Aided Drug Discovery for Undruggable Targets
Qi Sun, Hanping Wang, Juan Xie, Liying Wang, Junxi Mu, Junren Li, Yuhao Ren, Luhua Lai
Chemical Reviews, 2025
Scholar
SUPERChem: A Multimodal Reasoning Benchmark in Chemistry
Zehua Zhao*, Zhixian Huang*, Junren Li*, Siyu Lin*, et al.
* Equal contribution
arXiv preprint arXiv:2512.01274, 2025
arXiv · PDF · Scholar
Retro-BLEU: quantifying chemical plausibility of retrosynthesis routes through reaction template sequence analysis
Junren Li, Lei Fang, Jian-Guang Lou
Digital Discovery, 2024
Scholar
Challenging complexity with simplicity: rethinking the role of single-step models in computer-aided synthesis planning
Junren Li, Kangjie Lin, Jianfeng Pei, Luhua Lai
Journal of Chemical Information and Modeling, 2024
Scholar
RetroRanker: leveraging reaction changes to improve retrosynthesis prediction through re-ranking
Junren Li*, Lei Fang*, Jian-Guang Lou
* Equal contribution
Journal of Cheminformatics, 2023
Scholar
Single-step retrosynthesis prediction by leveraging commonly preserved substructures
Lei Fang, Junren Li, Ming Zhao, Li Tan, Jian-Guang Lou
Nature Communications, 2023
Scholar
Reaxtica: A knowledge-guided machine learning platform for fast and accurate reaction selectivity and yield prediction
Kangjie Lin*, Junren Li*, Haoyu Lin, Jianfeng Pei, Luhua Lai
* Equal contribution
2022
Scholar
Chemist-aligned retrosynthesis by ensembling diverse inductive bias models
Krzysztof Maziarz*, Guoqing Liu*, Austin Tripp, Junren Li, Piotr Gainski, Marwin Segler
* Equal contribution
RetroChimera · Nature — Accepted, 2026
Preprint: arXiv:2412.05269
arXiv · OpenReview · Scholar