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RESEARCH PAPER · Science China Chemistry · 2024

AI for organic and polymer synthesis

Xin Hong, Qi Yang, Kuangbiao Liao, Jianfeng Pei, Mao Chen, Fanyang Mo, Hua Lu, Wen-Bin Zhang, Haisen Zhou, Jiaxiao Chen, Lebin Su, Shuo‐Qing Zhang, Siyuan Liu, Xu Huang, Yizhou Sun, Yuxiang Wang, Zexi Zhang, Zhunzhun Yu, Sanzhong Luo, Xuefeng Fu, Shu‐Li You

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AI for organic and polymer synthesisOriginalMachine learning-assisted investigations toward polymer synthesis2High-throughput experimentation and machine learning-promoted synthesis of α-phosphoryloxy ketones via Ru-catalyzed P(O)O-H insertion reactions of sulfoxonium ylides14Dynamic polymers based on oxime-urethane chemistry: design, performances, and applications4AI molecular catalysis: where are we now?30Generative Artificial Intelligence for Advancing Discovery and Design in Biomateriomics20An active representation learning method for reaction yield prediction with small-scale data8FluoBase: a fluorinated agents database6Multi‐modal Homogeneous Chemical Reaction Performance Prediction with Graph and Chemical Language Information7YieldFCP: Enhancing Reaction Yield Prediction via Fine-grained Cross-modal Pre-training6Chat-microreactor: A large-language-model-based assistant for designing continuous flow systems13CrownBind-IA: A machine learning model predicting binding constants between crown ethers and alkali metal ions3The Unexploring Optoelectronic Features in Organic Trans-Dimensional Materials of Gridofluorenes at the Nanoscale8Facilitating Charge Spatial Separation for Efficient Photocatalytic H 2 O 2 Production via Ester‐Oxygen Bridged Organic Anthraquinone and Curved Open‐Ring g‐C 3 N 4 Structures20Controllable Radical Reactions of 1,3-Dienes with Light21Machine learning predictions for regioselectivity of hydroformylation reactions: leveraging limited data for high-precision results0Intelligent chemical synthesis based on microchemical engineering technology2Data-Driven Design of Random Heteropolypeptides as Synthetic Polyclonal Antibodies9Recent Progress of Artificial Intelligence Application in Polymer Materials54Progress on carboxyl-substituted phthalocyanine photosen-sitizers and their drug delivery systems for photodynamic therapy1Accelerating anti-aging cyclic peptide discovery through computational design and automated synthesis4AI-empowered chemical biology1Artificial intelligence for nanomedicine15TmPred: Enhancing Thermophilic Protein Melting Point Prediction with Protein Language Models and Deep Learning0High-throughput screening and machine learning prediction of Rh-catalyzed ortho -C(sp 2 )–H amidation of arylaldehyde hydrazones0Nanomaterials for natural sunlight-driven photothermal catalysis: from laboratory innovations to outdoor demonstrations5Unsaturated C2 synthons in photocatalysis: Taming and directing acetylene and ethylene in radical reactions2Artificial intelligence in polymer chemistry: opportunities and challenges1Artificial intelligence-enabled chiral functional materials design4ReactionSeek: LLM-powered literature data mining and knowledge discovery in organic synthesis7History of chatbots and their emerging applications in textiles, polymers, and sustainability0Synergistic Photocatalysis and Piezocatalysis in Organic Coupling: Mechanistic Insights, Perspectives, and Emerging Challenges3Usability and extensibility: imperatives for next-generation LLM agents in chemistry1Glass transition temperature prediction in lignin polyurethanes using machine learning on small experimental dataset2Polymer informatics: Integrating data‐driven strategies, advanced machine learning, and automated synthesis for next‐generation polymer design2Random Hybrid Polypeptides Regulate Immune Signaling through Promiscuous and Dynamic Interaction Landscapes0Machine learning-assisted scale-up continuous-flow synthesis of a metal fluoride nanocrystal library0

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