publications

2026

1. 

   CAML: A Conflict-Aware Molecular Language Model Merging Framework for Multi-Constraint Molecular Generation

   Xuanbai Ren, Luoda Tan, Pei Liu, Tengfei Ma, Xiangzheng Fu, and 3 more authors

   In ACL, 2026

   Published · First author · Main Conference, Long Paper · CCF A · Natural Language Processing Conference. Links language-model parameter composition to generated molecular properties and jointly controls four predicted properties without further model training.

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2. 

   Sparse Task Vector Mixup with Hypernetworks for Efficient Knowledge Transfer in Whole-Slide Image Prognosis

   Pei Liu, Xiangxiang Zeng, Tengfei Ma, Yucheng Xing, Xuanbai Ren, and 1 more author

   In CVPR, 2026

   Published · Fifth author · CCF A · Computer Vision Conference.

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3. SafeDrug: A Benchmark Dataset for Safety-Critical Pharmacological Reasoning in LLMs

   Tengfei Ma, Yushan Yang, Jiahao Hou, Yujie Chen, Guanghui Ye, and 4 more authors

   In NeurIPS, 2026

   Accepted · Sixth author · Evaluations & Datasets track · CCF A · Machine Learning Conference.
4. MolDeriveX: Multi-Objective Optimization via Adaptive Structural Inheritance

   Xuanbai Ren, Junwen Zhu, Luoda Tan, Yedong Chen, Ruoxu Huang, and 3 more authors

   2026

   First author · Submitted to ICLR 2027. Improve multiple molecular properties while retaining useful structural elements from parent molecules. This manuscript is not an accepted publication.
5. EMPO: Evolutionary Multi-Objective Preference Optimization for Molecular Design

   Xuanbai Ren, Yuhang Xiao, Jiahao Yang, Ruizhe Chen, Yiwei Liu, and 1 more author

   2026

   First author · Submitted to AAAI 2027. Guide molecular generation toward useful trade-offs through evolutionary search and Pareto-aware preference learning. This manuscript is not an accepted publication.

6. 

   AI Identifies Compounds that Protect Retinal Ganglion Cells and Optic Nerve in Neurodegeneration by Alleviating ER Stress

   Rong Rong†, Yi Zhou†, Xuanbai Ren†, Jinglin Zhang, Yixian Liu, and 4 more authors

   Nature Communications, 2026

   Co-first author · Under review: major revision (October 2026). An ImageMol-based screening pipeline for neuroprotective candidates targeting endoplasmic reticulum stress, with potential relevance to glaucoma. This manuscript has not been accepted.

   † Equal contribution

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2025

1. 

   Self-supervised Blending Structural Context of Visual Molecules for Robust Drug Interaction Prediction

   Tengfei Ma, Kun Chen, Yongsheng Zang, Yujie Chen, Xuanbai Ren, and 3 more authors

   In NeurIPS, 2025

   Published · Fifth author · CCF A · Machine Learning Conference.

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2. 

   Multi-Objective Molecular Design Through Learning Latent Pareto Set

   Yiping Liu, Jiahao Yang, Xuanbai Ren, Xinyi Zhang, Yuansheng Liu, and 3 more authors

   In AAAI, 2025

   Published · Third author · CCF A · Artificial Intelligence Conference.

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3. SQ-DiffuPep: A Multimodal Information-Guided Quantitative Latent Diffusion Model for Antimicrobial Peptide Discovery

   Luoda Tan, Li Wang, Xuanbai Ren, Quan Zou, Xiaojun Yao, and 2 more authors

   Information Fusion, 2025

   Published · Third author · IF: 15.5 (2024).

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2024

1. 

   A Foundation Model Identifies Broad-Spectrum Antimicrobial Peptides against Drug-Resistant Bacterial Infection

   Tingting Li†, Xuanbai Ren†, Xiaoli Luo, Zhuole Wang, Zhenlu Li, and 8 more authors

   Nature Communications, 2024

   Published · Co-first author · Highly cited paper · 161 citations (Google Scholar, October 2026) · IF: 18.1 (2025) · SCI Zone 1 (TOP), JCR Q1. Lead peptide T2-9 matched levofloxacin against E. coli in vitro (MIC: 2.93 μg/mL for both). Designed peptides are covered by a granted Chinese invention patent arising from collaborative research.

   † Equal contribution

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2. 

   HydrogelFinder: A Foundation Model for Efficient Self-Assembling Peptide Discovery Guided by Non-Peptidal Small Molecules

   Xuanbai Ren, Jiaying Wei, Xiaoli Luo, Yuansheng Liu, Kenli Li, and 10 more authors

   Advanced Science, 2024

   Published · First author · SCI Zone 1 (TOP), JCR Q1 · IF: 14.1 (2024) · 51 citations (Google Scholar, October 2026). Nine of 17 synthesized candidates formed hydrogels (52.9%) within a 19-day design-to-experiment workflow. A HydrogelFinder-designed gel, PD-DP-008 (JIJ02), entered Phase I clinical evaluation (CTR20250456).

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2021

1. iEnhancer-XG: Interpretable Sequence-Based Enhancers and Their Strength Predictor

   Lijun Cai, Xuanbai Ren, Xiangzheng Fu, Li Peng, Mingyu Gao, and 1 more author

   Bioinformatics, 2021

   Published · First author (supervisor listed first) · Highly cited paper · 98 citations (Google Scholar, October 2026) · CCF A (2026) · IF: 5.5 (2025).

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