苏安

2018年于美国伦斯勒理工大学（Rensselaer Polytechnic Institute）取得化学博士学位，并拥有计算机科学、化学工程的双硕士学位。随后在纽约州立大学布法罗分校（University at Buffalo-SUNY）数据工程实验室从事博士后研究。2021年起在浙江工业大学化工学院应用化学学科从事科研工作，2024年转入药学院药物合成工艺研究所，任“药学+计算机”双学位专业系主任。

入选湖州市南太湖精英计划领军人才，浙江工业大学青年英才支持计划、“十四五”高层次人才培育计划。

科研思想是用人工智能技术解决化学、制药相关领域的科学难题。研究方向包括：

1. AI驱动的化学分子合成设计

2. 生成式模型设计新药与新材料

3. 化学反应的自优化算法开发

4. 流动化学在线检测分析和反应平台开发

2021年至今，主持国家级和省部级项目、课题3项，累计科研经费近300万元。以第一作者或通讯作者发表SCI论文20余篇，包括ACS Catalysis, Science of The Total Environment, Advanced Functional Materials, Organic Chemistry Frontiers等SCI一区TOP期刊及Industrial & Engineering Chemistry Research, AIChE Journal, Chemical Engineering Science等化工顶刊。（详见“科研项目”、“科研成果”）。  

在研项目  

2023-2025 浙江省自然科学基金-华东医药联合基金重点项目 人工智能算法、在线监测技术与动力学模型联用优化左卡尼汀连续流工艺的研究 30万 主持

2022-2024 国家自然科学基金-青年基金 用神经网络研究金属卟啉的结构与选择功能化碳氢键的关系 30万 主持

2022-2024 浙江省科技计划项目-重点研发计划 六氟异丙醇的绿色智能制造 330万 主持课题三

2022-2026 国家自然科学基金-重点项目 金属卟啉-卤氧铋串联催化体系的构筑及光催化还原CO2制乙烯研究 330万 参与

参与美国导师项目

2016-2022 National Science Foundation CIF21 DIBBs: EI: Data Laboratory for Materials Engineering 297万美元

2011-2014 National Science Foundation Engineering of Aspergillus oryzae cutinase to improve its stability and activity on synthetic polyester substrates 25万美元

• 2025

  1. Ziyang Gong, Chengwei Zhang, Danyang Song, Weida Xia, Bin Shen, Weike Su, Hongliang Duan, An Su*, ChemReactSeek: Artificial Intelligence-Guided Chemical Reaction Protocol Design Using Retrieval-Augmented Large Language Models, Chemical Communications, 2025, 61, 13137-13140. https://doi.org/10.1039/D5CC03155A 

  2. An Su*, Yanlin Luo, Chengwei Zhang, Hongliang Duan*, Linker-GPT: design of Antibody-drug conjugates linkers with molecular generators and reinforcement learning, Scientific Reports,2025, 15(1), 20525. https://doi.org/10.1038/s41598-025-05555-3 

  3. Kejie Chai, Weida Xia, Runqiu Shen, Guihua Luo, Yingying Cheng, Weike Su*, An Su*, Optimization of heterogeneous continuous flow hydrogenation using FTIR inline analysis: a comparative study of multi-objective Bayesian optimization and kinetic modeling, Chemical Engineering Science, 2025, 302, 120901. https://doi.org/10.1016/j.ces.2024.120901 

  4. Chasheng He, Yan Zhang, Yingying Cheng, Weike Su, Hongliang Duan, Yuanyuan Xie, Guijun Zhang, An Su*, Optimization of continuous flow synthesis of fluoropolyimide monomer via advanced real-time process analytics, Chemical Engineering Science, 2025, 318, 122220. https://doi.org/10.1016/j.ces.2025.122220 

  5. Chasheng He, Guihua Luo, Weike Su, Hongliang Duan, Yuanyuan Xie, Guijun Zhang, An Su*, Ruthenium Complexes for Asymmetric Hydrogenation and Selective Dehalogenation Revealed via Bayesian Optimization, Industrial & Engineering Chemistry Research, 2025, 64, 23, 11233–11242. https://doi.org/10.1021/acs.iecr.5c00488 

  6. Chasheng He, Guihua Luo, Hongliang Duan, Yuanyuan Xie, Guijun Zhang, An Su*, Weike Su, Optimizing Phosphine Ligands for Ruthenium Catalysts in Asymmetric Hydrogenation of β-Keto Esters: The Role of Water in Activity and Selectivity, Molecular Catalysis, 2025, 574, 114877. https://doi.org/10.1016/j.mcat.2025.114877 

  7. Jiapeng Guo, Kejie Chai, Guihua Luo, Weike Su*, An Su*, Prior knowledge-based multi-round multi-objective Bayesian optimization: continuous flow synthesis and scale-up of O-methylisourea, Chemical Engineering and Processing - Process Intensification, 2025, 215, 110376. https://doi.org/10.1016/j.cep.2025.110376 

• 2024

• 1. An Su*, Yingying Cheng, Chengwei Zhang, Yun-Fang Yang, Yuan-Bin She*, Krishna Rajan*, An  artificial intelligence platform for automated PFAS subgroup classification: A discovery tool for PFAS screening. Science of The Total Environment, 2024, 921, 171229. https://doi.org/10.1016/j.scitotenv.2024.171229 

• 2. Chengwei Zhang, Yushuang  Zhai, Ziyang Gong, Hongliang Duan, Yuan-Bin She, Yun-Fang Yang, An Su*, Transfer learning across different chemical domains: virtual screening of  organic materials with deep learning models pretrained on small molecule  and chemical reaction data. Journal of Cheminformatics, 16, 89 (2024). https://doi.org/10.1186/s13321-024-00886-1 

• 3. Luyao Wang, Yuying Kong, Zihuan Zhang, Guihua Luo, Xiaojing Hou, An Su*, Xuan Yang*, Ke-Jun Wu*, Streamlined Synthesis of Silver Nanowires Using Multi-Objective Optimization for Electrically Conductive Composite Filaments. Advanced Functional Materials, 2024, 2407999. https://doi.org/10.1002/adfm.202407999 

• 4. Guihua Luo, Xilin Yang, Weike Su, Tingting Qi, Qilin Xu, and An Su*, Optimizing telescoped  heterogeneous catalysis with noise-resilient multi-objective Bayesian optimization, Chemical Engineering Science, 2024, 298,120434. https://doi.org/10.1016/j.ces.2024.120434 

• 5. Jiapeng Guo, Guihua Luo, Kejie Chai, Weike Su*, and An Su*, Continuous Flow Synthesis of N,O-Dimethyl-N′-nitroisourea Monitored by Inline Fourier Transform  Infrared Spectroscopy: Bayesian Optimization and Kinetic Modeling, Industrial & Engineering Chemistry Research, 2024, 63, 23,  10162-10171, https://doi.org/10.1021/acs.iecr.4c01003 

• 6. Kejie Chai, Weida Xia, Handan Chen, Weike Su, Weiming Xu*, An Su*, Mesoporous CuMn2O4 nanoframework as an efficient catalyst for the synthesis of benzimidazole derivatives through air oxidative coupling in water, Molecular Catalysis 561, 114159. https://doi.org/10.1016/j.mcat.2024.114159 

• 2023

• 1. Xue, Haotian; Qi, Tingting; Su, Weike; Wu, Ke-Jun*; Su, An*, Heterogeneous  Continuous Flow Hydrogenation of Hexafluoroacetone Trihydrate and Its Kinetic Modeling, Industrial & Engineering Chemistry Research, 2023, 62(15), 6121-6129 https://doi.org/10.1021/acs.iecr.3c00291 

• 2. Su, An*; Zhang, Xin; Zhang, Chengwei; Ding, Debo; Yang, Yun-Fang; Wang, Keke; She, Yuan-Bin*, Deep transfer learning for predicting frontier orbital energies of organic materials using small data and its application to porphyrin photocatalysts, Physical  Chemistry Chemical Physics, 2023, 25(15), 10536-10549 https://doi.org/10.1039/D3CP00917C 

• 3. Yu, Jiahui; Zhang, Chengwei; Cheng,Yingying; Yang,Yun-Fang; She, Yuan-Bin; Liu, Fengfan; Su, Weike; Su, An *, SolvBERT for solvation free energy and solubility prediction: A demonstration of an  NLP model for predicting the properties of molecular complexes, Digital Discovery, 2023, 2, 409-421. https://doi.org/10.1039/D2DD00107A 

• 4. Qi, Tingting; Luo, Guihua; Xue, Haotian; Su, Feng; Chen, Jianli; Su, Weike; Wu, Ke-Jun*; Su, An*, Continuous heterogeneous synthesis of hexafluoroacetone and its machine learning-assisted optimization. Journal of Flow Chemistry, 2023. https://doi.org/10.1007/s41981-023-00273-1 

• 5. Chai, Kejie; Yang, Xilin; Shen, Runqiu; Chen, J.; Su, Weike*; Su, An*, A high activity mesoporous Pt@KIT-6 nanocomposite for selective hydrogenation of  halogenated nitroarenes in a continuous-flow microreactor. Nanoscale Advances, 2023, 5 (20), 5649-5660. https://doi.org/10.1039/D3NA00437F 

• 2022 and before
  

• 1. Su,  An; Cheng, Yingying; Xue, Haotian; She, Yuanbin; Rajan, Krishna*, Artificial Intelligence Informed Toxicity Screening of Amine Chemistries used in the Synthesis of Hybrid Organic–Inorganic Perovskites. AIChE Journal, 68(6), e17699, 2022 https://doi.org/10.1002/aic.17699 

• 2. Su, An; Wang, Xinqiao; Wang, Ling; Zhang, Chengyun; Wu, Yejian; Wu, Xinyi; Zhao, Qingjie; Duan, Hongliang*, Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions, Physical Chemistry Chemical Physics, 24, 10280-10291, 2022  https://doi.org/10.1039/D1CP05878A 

• 3. Zhang, Yun;  Wang, Ling; Wang, Xinqiao; Zhang, Chengyun; Ge Jiamin; Tang Jing; Su, An*; Duan, Hongliang*, Data augmentation and transfer learning strategies for reaction prediction in  low chemical data regimes, Organic Chemistry Frontiers,  8(7), 1415-1423, 2021 https://doi.org/10.1039/D0QO01636E 

• 4. Su, An; Rajan, Krishna*, A Database Framework for Rapid Screening of Structure-Function Relationships in PFAS, Scientific Data, 8(1), 14, 2021 https://www.nature.com/articles/s41597-021-00798-x 

• 5. Su, An; Tyrikos-Ergas, Theodore; Shirke, Abhijit N; Zou, Yi; Dooley, Abigail L; Pavlidis, Ioannis V*; Gross, Richard A*; Revealing Cutinases’ Capabilities as Enantioselective Catalysts, ACS Catalysis, 8(9), 7944-7951, 2018 https://doi.org/10.1021/acscatal.8b02099 

• 6. Su, An; Kiokekli, Serpil; Naviwala, Mariam; Shirke, Abhijit N; Pavlidis, Ioannis V*; Gross, Richard A*; Cutinases as stereoselective catalysts: Specific activity and enantioselectivity of cutinases and lipases for menthol and its  analogs, Enzyme and Microbial Technology, 133, 109467, 2020 https://doi.org/10.1016/j.enzmictec.2019.109467 

• 7. Su, An; Shirke, Abhijt.; Baik, Joshua.; Zou, Yi.; Gross, Richard.*; Immobilized cutinases: Preparation, solvent tolerance and  thermal stability, Enzyme and microbial technology, 2018, 116, 33-40 https://doi.org/10.1016/j.enzmictec.2018.05.010 

截至2025年9月，作为第一导师累计指导博士1名、硕士10名；作为第二导师累计指导博士7名、硕士12名。

担任“药学+计算机”双学位专业2501班班主任。

《智能医药研发与制造》研究生课

《医药人工智能》药学本科生课

《人工智能与绿色制药》本科生通识课（省一流“名师名课”人工智能通识课，排序第二）

《人工智能与化学 Artificial Intelligence and Chemistry》 留学生通识选修课、全英文授课

2013-2018年间，在美国伦斯勒理工任General Chemistry, Organic Chemistry助教。