苏安科研成果

个人简介 应用化学博士生导师、学硕导师、专硕导师，药学专硕导师。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年起在应用化学佘远斌教授团队和浙江省制药工程重点实验室从事科研工作。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，包括逆合成分析、反应条件推荐、正向反应预测等。2. 生成式模型设计新药与新材料，包括抗体偶联药物、金属卟啉催化剂、全氟多氟烷烃替代物的分子设计。3. 化学反应的自优化算法开发，包括贝叶斯优化。强化学习、主动学习等。4. 流动化学的在线检测分析和反应平台开发，包括连续流加氢、硝化、氧化等。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200万元。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, Organic Chemistry Frontiers, Industrial & Engineering Chemistry Research, AIChE Journal等SCI一区TOP期刊或化工顶刊。（详见“科研项目”、“科研成果”）。       科研项目 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     科研成果 代表性科研论文（完整论文目录请查询Web of Science)方向一：人工智能驱动的分子设计与分子合成设计Su, A*.;  Cheng, Y.;  Zhang, C.;  Yang, Y.-F.;  She, Y.-B*.; Rajan, K.*, An artificial intelligence platform for automated PFAS subgroup classification: A discovery tool for PFAS screening. Science of The Total Environment 2024,921, 171229. （中科院一区TOP, IF=10) https://doi.org/10.1016/j.scitotenv.2024.171229 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 (发表时为JCR一区、中科院TOP）https://doi.org/10.1039/D3CP00917CYu, 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 Su, An; Cheng, Yingying; Xue, Haotian; She, Yuanbin; Rajan, Krishna*, ArtificiaI Intelligence Informed Toxicity Screening of Amine Chemistries used in the Synthesis of Hybrid Organic–Inorganic Perovskites. AIChE Journal, 68(6), e17699, 2022 (化工三大刊）https://doi.org/10.1002/aic.17699 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  (发表时为JCR 1 区、中科院TOP）https://doi.org/10.1039/D1CP05878AZhang, 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 （通讯作者，中科院一区TOP，封面文章）https://doi.org/10.1039/D0QO01636E Su, An; Rajan, Krishna*, A Database Framework for Rapid Screening of Structure-Function Relationships in PFAS, Scientific Data, 8(1), 14, 2021 （JCR 一区， IF=10，被美国环境保护局(USEPA)引用）https://www.nature.com/articles/s41597-021-00798-x 方向二：精细化学品的智能连续流制造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（化工三大刊） https://doi.org/10.1021/acs.iecr.3c00291 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/s41981-023-00273-1Chai, K.;  Yang, X.;  Shen, R.;  Chen, J.;  Su, W.*; Su, A.*, A high activity mesoporous Pt@KIT-6 nanocomposite for selective hydrogenation of halogenated nitroarenes in a continuous-flow microreactor. Nanoscale Advances2023,5 (20), 5649-5660. https://doi.org/10.1039/D3NA00437F 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 (中科院一区TOP，IF=13)https://doi.org/10.1021/acscatal.8b02099 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  育人成果 指导应用化学博士1名、学硕2名，材料与化工专硕3名，合作指导药学博士6名、药学硕士6名。在美期间协助博士导师培养本科生4名，均有SCI二区以上论文发表。 教学与课程 《人工智能与化学 Artificial Intelligence and Chemistry》 留学生通识选修课、全英文授课《智能医药研发与制造》研究生课（药学院开课）2013-2018年间，在美国伦斯勒理工任General Chemistry, Organic Chemistry助教。

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