Extremely fast-charging (XFC) of lithium-ion batteries (LIBs) is critical for eliminating “charging anxiety” and accelerating the adoption of electric transportation, including electric vehicles and electric aircraft. However, two obstacles to achieving XFC in commercial LIBs are slow electrochemical kinetics and failure uncertainty, which lead to challenges such as limited capacity, rapid energy loss, and severe safety concerns under high-power charging. Therefore, a comprehensive overview of current research on XFC LIBs is essential to guide academia and industry in advancing XFC technology. This review examines the complex challenges, improvement strategies, issue detection, and advanced prediction methods related to XFC lithium-ion batteries. First, we analyze the physicochemical conflicts and key limitations affecting fast charging. Next, we discuss multiscale modulation strategies to enhance ion and electron transport. We also outline current detection and characterization techniques for diagnosing XFC failure mechanisms. To clarify safety boundaries, we explore multidimensional prediction methods for proactive risk identification. Finally, we highlight future research directions essential for further advancements in XFC technology.
{"title":"Extremely Fast-Charging Batteries: Principle, Strategies, Detection, and Prediction","authors":"Hao Liu, , , Liyuan Zhao, , , Yusheng Ye*, , , Xintao Yang, , , Yongxin Zhang, , , Qianya Li, , , Ruixing Li, , , Han Liu, , , Biao Huang, , , Feng Wu, , , Renjie Chen*, , and , Li Li*, ","doi":"10.1021/acs.chemrev.5c00203","DOIUrl":"10.1021/acs.chemrev.5c00203","url":null,"abstract":"<p >Extremely fast-charging (XFC) of lithium-ion batteries (LIBs) is critical for eliminating “charging anxiety” and accelerating the adoption of electric transportation, including electric vehicles and electric aircraft. However, two obstacles to achieving XFC in commercial LIBs are slow electrochemical kinetics and failure uncertainty, which lead to challenges such as limited capacity, rapid energy loss, and severe safety concerns under high-power charging. Therefore, a comprehensive overview of current research on XFC LIBs is essential to guide academia and industry in advancing XFC technology. This review examines the complex challenges, improvement strategies, issue detection, and advanced prediction methods related to XFC lithium-ion batteries. First, we analyze the physicochemical conflicts and key limitations affecting fast charging. Next, we discuss multiscale modulation strategies to enhance ion and electron transport. We also outline current detection and characterization techniques for diagnosing XFC failure mechanisms. To clarify safety boundaries, we explore multidimensional prediction methods for proactive risk identification. Finally, we highlight future research directions essential for further advancements in XFC technology.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"125 20","pages":"9553–9678"},"PeriodicalIF":55.8,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145203481","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-29DOI: 10.1021/acs.chemrev.5c00306
Dong Ju Lee, , , Qingyang Yin*, , , Dapeng Xu, , and , Zheng Chen*,
Single-crystalline materials have attracted broad interest in advanced battery applications due to their inherent crystallographic characteristics. Their continuous, defect-free atomic arrangement contributes to improved interfacial stability, mechanical integrity, and charge transfer properties, ultimately leading to superior electrochemical performance compared to those of the polycrystalline counterparts. Despite their growing importance, a comprehensive review of single-crystalline anode materials has been lacking. In this review, we provide an overview of single-crystalline anode materials on their growth, applications, fabrications, and recycling for both metal and ion batteries. Starting from a theoretical understanding of electro-crystallization of metals, we discuss recent strategies for the growth and application of single-crystalline metals and substrates in various chemistries including lithium, zinc, sodium, aluminum, and magnesium, as well as single-crystalline host materials such as silicon, graphite, and transition metal oxides, alongside their failure mechanisms and associated challenges. Lastly, we discuss the fabrication and recycling of single-crystalline anode materials for a closed-loop life cycle of batteries. This review aims to provide insight into the crystallographic understanding and design of single-crystalline anodes for advanced and sustainable next-generation batteries.
{"title":"Single-Crystalline Anode Materials: Growth, Applications, Fabrication, and Recycling","authors":"Dong Ju Lee, , , Qingyang Yin*, , , Dapeng Xu, , and , Zheng Chen*, ","doi":"10.1021/acs.chemrev.5c00306","DOIUrl":"10.1021/acs.chemrev.5c00306","url":null,"abstract":"<p >Single-crystalline materials have attracted broad interest in advanced battery applications due to their inherent crystallographic characteristics. Their continuous, defect-free atomic arrangement contributes to improved interfacial stability, mechanical integrity, and charge transfer properties, ultimately leading to superior electrochemical performance compared to those of the polycrystalline counterparts. Despite their growing importance, a comprehensive review of single-crystalline anode materials has been lacking. In this review, we provide an overview of single-crystalline anode materials on their growth, applications, fabrications, and recycling for both metal and ion batteries. Starting from a theoretical understanding of electro-crystallization of metals, we discuss recent strategies for the growth and application of single-crystalline metals and substrates in various chemistries including lithium, zinc, sodium, aluminum, and magnesium, as well as single-crystalline host materials such as silicon, graphite, and transition metal oxides, alongside their failure mechanisms and associated challenges. Lastly, we discuss the fabrication and recycling of single-crystalline anode materials for a closed-loop life cycle of batteries. This review aims to provide insight into the crystallographic understanding and design of single-crystalline anodes for advanced and sustainable next-generation batteries.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"125 19","pages":"9332–9381"},"PeriodicalIF":55.8,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145182826","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-23DOI: 10.1021/acs.chemrev.5c00041
Jia Xuan Kee, , , Jia Ning Nicolette Yau, , , Ram Pravin Kumar Muthuramalingam, , , Xinyi Wang, , , Wei Heng Chng, , , Alvaro Lopez-Sanchez, , , Kevin Kuang Wei Tay, , , Lih-Wen Deng, , , Dan Gibson, , , Helene C. Bertrand, , , Giulia Adriani, , , Wee Han Ang*, , and , Giorgia Pastorin*,
Colorectal cancer (CRC) remains a significant global health challenge, ranking third in incidence and second in mortality among cancers worldwide. This review addresses the complex landscape of CRC, focusing on incidence, mortality trends, preventive strategies, and the evolving therapeutic approaches, particularly highlighting the role of platinum-based drugs like oxaliplatin (OXP). It also underscores the increasing burden of CRC, with factors such as westernized diets, aging populations, and genetic predispositions contributing to its prevalence. Therapeutically, early detection greatly enhances survival rates, emphasizing the importance of regular colonoscopies and stool tests. For advanced CRC, chemotherapy remains pivotal, with OXP as a cornerstone treatment despite its associated chemotherapy-induced peripheral neurotoxicity (CIPN). The review explores innovative strategies to overcome challenges related to chemotherapy, such as drug resistance and side effects, highlighting recent developments in the field, such as Pt(IV) prodrugs and immunotherapeutic approaches to enhance efficacy while minimizing toxicity. Additionally, this manuscript examines experimental models for drug screening, emphasizing the role of murine models and advanced 3D in vitro systems in CRC research. Overall, the review advocates for a comprehensive approach, integrating prevention, early detection, and personalized treatments to alleviate the global burden of CRC.
{"title":"Colorectal Cancer at the Crossroads: The Good, the Bad, and the Future of Platinum-Based Drugs","authors":"Jia Xuan Kee, , , Jia Ning Nicolette Yau, , , Ram Pravin Kumar Muthuramalingam, , , Xinyi Wang, , , Wei Heng Chng, , , Alvaro Lopez-Sanchez, , , Kevin Kuang Wei Tay, , , Lih-Wen Deng, , , Dan Gibson, , , Helene C. Bertrand, , , Giulia Adriani, , , Wee Han Ang*, , and , Giorgia Pastorin*, ","doi":"10.1021/acs.chemrev.5c00041","DOIUrl":"10.1021/acs.chemrev.5c00041","url":null,"abstract":"<p >Colorectal cancer (CRC) remains a significant global health challenge, ranking third in incidence and second in mortality among cancers worldwide. This review addresses the complex landscape of CRC, focusing on incidence, mortality trends, preventive strategies, and the evolving therapeutic approaches, particularly highlighting the role of platinum-based drugs like oxaliplatin (OXP). It also underscores the increasing burden of CRC, with factors such as westernized diets, aging populations, and genetic predispositions contributing to its prevalence. Therapeutically, early detection greatly enhances survival rates, emphasizing the importance of regular colonoscopies and stool tests. For advanced CRC, chemotherapy remains pivotal, with OXP as a cornerstone treatment despite its associated chemotherapy-induced peripheral neurotoxicity (CIPN). The review explores innovative strategies to overcome challenges related to chemotherapy, such as drug resistance and side effects, highlighting recent developments in the field, such as Pt(IV) prodrugs and immunotherapeutic approaches to enhance efficacy while minimizing toxicity. Additionally, this manuscript examines experimental models for drug screening, emphasizing the role of murine models and advanced 3D <i>in vitro</i> systems in CRC research. Overall, the review advocates for a comprehensive approach, integrating prevention, early detection, and personalized treatments to alleviate the global burden of CRC.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"125 21","pages":"10248–10341"},"PeriodicalIF":55.8,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.5c00041","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145116786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-23DOI: 10.1021/acs.chemrev.5c00307
Youwei Ma*, , , Christoph Weder, , , Filip E. Du Prez, , and , José Augusto Berrocal*,
The past two decades have witnessed an explosion of the use of dynamic bonds in polymer science. The β-dicarbonyl skeleton has emerged as a most versatile platform motif that has been utilized to synthesize a plethora of dynamic polymers that leverage either reversible metal–ligand coordination or exchangeable dynamic covalent bonds. The high modularity and intrinsic dynamic nature of the structures based on the β-dicarbonyl motif have received considerable interest across diverse fields, in applications that include drug delivery, the development of sustainable polymers, 3D printing, actuators, and many others. This review summarizes the progress on dynamic polymers derived from β-dicarbonyl synthons and focuses on three main topics. The first section provides a comprehensive overview of the prevalent methodologies employed for the preparation of polymers containing β-dicarbonyl moieties. The second part highlights the key features, development, and applications of dynamic polymers based on the β-dicarbonyl chemistry, including metallo-supramolecular polymers and dynamic covalent polymer networks. In the concluding section, we offer our views on the future challenges and prospects pertaining to this class of dynamic polymer systems.
{"title":"From β-Dicarbonyl Chemistry to Dynamic Polymers","authors":"Youwei Ma*, , , Christoph Weder, , , Filip E. Du Prez, , and , José Augusto Berrocal*, ","doi":"10.1021/acs.chemrev.5c00307","DOIUrl":"10.1021/acs.chemrev.5c00307","url":null,"abstract":"<p >The past two decades have witnessed an explosion of the use of dynamic bonds in polymer science. The β-dicarbonyl skeleton has emerged as a most versatile platform motif that has been utilized to synthesize a plethora of dynamic polymers that leverage either reversible metal–ligand coordination or exchangeable dynamic covalent bonds. The high modularity and intrinsic dynamic nature of the structures based on the β-dicarbonyl motif have received considerable interest across diverse fields, in applications that include drug delivery, the development of sustainable polymers, 3D printing, actuators, and many others. This review summarizes the progress on dynamic polymers derived from β-dicarbonyl synthons and focuses on three main topics. The first section provides a comprehensive overview of the prevalent methodologies employed for the preparation of polymers containing β-dicarbonyl moieties. The second part highlights the key features, development, and applications of dynamic polymers based on the β-dicarbonyl chemistry, including metallo-supramolecular polymers and dynamic covalent polymer networks. In the concluding section, we offer our views on the future challenges and prospects pertaining to this class of dynamic polymer systems.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"125 19","pages":"9296–9331"},"PeriodicalIF":55.8,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.5c00307","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145116787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Neuromorphic interfaces represent a transformative frontier in neural engineering, enabling seamless communication between the nervous system and external devices through biologically inspired computing architectures. These systems offer promising avenues for diagnosing and treating neurological disorders by emulating the brain’s computational strategies. Neural devices, including sensors and stimulators, monitor or modulate neural activity, playing a pivotal role in deciphering brain function and neuropathologies. Yet, clinical translation remains limited due to persistent challenges such as foreign body responses, low signal-to-noise ratios, and constraints in real-time data processing. Recent breakthroughs in neuromorphic hardware, neural recording, and stimulation technologies are addressing these challenges, paving the way for more adaptive and efficient brain-machine interfaces and neuroprosthetics. This review highlights the emerging class of neurohybrid interfaces, where neuromorphic systems might be integrated to enhance bidirectional neural communication. It emphasizes novel material strategies engineered for seamless neural interfacing and their incorporation into advanced neuromorphic chip architectures capable of real-time signal processing and closed-loop feedback. Furthermore, this review explores cutting-edge neuromorphic biointerfaces and evaluates the technological, biological, and ethical challenges involved in their clinical deployment. By bridging materials science, neuroscience, and neuromorphic engineering, these systems hold the potential to redefine the landscape of neurotechnology.
{"title":"Neural vs Neuromorphic Interfaces: Where Are We Standing?","authors":"Daniela Rana, , , Natalia Babushkina, , , Martina Gini, , , Alejandra Flores Cáceres, , , Hangyu Li, , , Vanessa Maybeck, , , Valeria Criscuolo, , , Dirk Mayer, , , Marcello Ienca, , , Simon Musall, , , Viviana Rincon Montes, , , Andreas Offenhäusser, , and , Francesca Santoro*, ","doi":"10.1021/acs.chemrev.4c00862","DOIUrl":"10.1021/acs.chemrev.4c00862","url":null,"abstract":"<p >Neuromorphic interfaces represent a transformative frontier in neural engineering, enabling seamless communication between the nervous system and external devices through biologically inspired computing architectures. These systems offer promising avenues for diagnosing and treating neurological disorders by emulating the brain’s computational strategies. Neural devices, including sensors and stimulators, monitor or modulate neural activity, playing a pivotal role in deciphering brain function and neuropathologies. Yet, clinical translation remains limited due to persistent challenges such as foreign body responses, low signal-to-noise ratios, and constraints in real-time data processing. Recent breakthroughs in neuromorphic hardware, neural recording, and stimulation technologies are addressing these challenges, paving the way for more adaptive and efficient brain-machine interfaces and neuroprosthetics. This review highlights the emerging class of neurohybrid interfaces, where neuromorphic systems might be integrated to enhance bidirectional neural communication. It emphasizes novel material strategies engineered for seamless neural interfacing and their incorporation into advanced neuromorphic chip architectures capable of real-time signal processing and closed-loop feedback. Furthermore, this review explores cutting-edge neuromorphic biointerfaces and evaluates the technological, biological, and ethical challenges involved in their clinical deployment. By bridging materials science, neuroscience, and neuromorphic engineering, these systems hold the potential to redefine the landscape of neurotechnology.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"125 19","pages":"9092–9139"},"PeriodicalIF":55.8,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.4c00862","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145127162","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-22DOI: 10.1021/acs.chemrev.5c00441
Geon-Tae Park, , , Hoon-Hee Ryu, , , Nam-Yung Park, , , Soo-Been Lee, , and , Yang-Kook Sun*,
As various applications increasingly demand Li-ion batteries (LIBs) with higher energy densities, cathode materials with extensively high Ni contents have been developed for LIBs. However, commercially available polycrystalline (PC) cathodes struggle to maintain structural stabilities due to severe cracking. In this regard, single-crystal (SC) cathode materials have gained significant attention owing to their inherent structural integrities and resistances to intergranular cracking. This review comprehensively examines nanoscale-to-microscale degradation mechanisms, challenges in the synthesis, and characteristic electrochemical behaviors of SC cathodes, in comparison with PC cathodes. By elucidating the distinct structural and kinetic characteristics of SC and PC cathodes, this review offers strategic insights into the rational design of durable, high-energy LIB cathode materials.
{"title":"Single-Crystal vs Polycrystalline Cathodes for Lithium-Ion Batteries","authors":"Geon-Tae Park, , , Hoon-Hee Ryu, , , Nam-Yung Park, , , Soo-Been Lee, , and , Yang-Kook Sun*, ","doi":"10.1021/acs.chemrev.5c00441","DOIUrl":"10.1021/acs.chemrev.5c00441","url":null,"abstract":"<p >As various applications increasingly demand Li-ion batteries (LIBs) with higher energy densities, cathode materials with extensively high Ni contents have been developed for LIBs. However, commercially available polycrystalline (PC) cathodes struggle to maintain structural stabilities due to severe cracking. In this regard, single-crystal (SC) cathode materials have gained significant attention owing to their inherent structural integrities and resistances to intergranular cracking. This review comprehensively examines nanoscale-to-microscale degradation mechanisms, challenges in the synthesis, and characteristic electrochemical behaviors of SC cathodes, in comparison with PC cathodes. By elucidating the distinct structural and kinetic characteristics of SC and PC cathodes, this review offers strategic insights into the rational design of durable, high-energy LIB cathode materials.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"125 20","pages":"9930–10000"},"PeriodicalIF":55.8,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145103409","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive framework for learning the complex topological and geometric features of drug-like molecules, cementing their role in modern molecular modeling. This review provides a comprehensive overview of the methodological foundations and representative applications of GNNs in drug discovery, spanning tasks such as molecular property prediction, virtual screening, molecular generation, biomedical knowledge graph construction, and synthesis planning. Particular attention is given to recent methodological advances, including geometric GNNs, interpretable models, uncertainty quantification, scalable graph architectures, and graph generative frameworks. We also discuss how these models integrate with modern deep learning approaches, such as self-supervised learning, multitask learning, meta-learning and pretraining. Throughout this review, we highlight the practical challenges and methodological bottlenecks encountered when applying GNNs to real-world drug discovery pipelines, and conclude with a discussion on future directions.
{"title":"Graph Neural Networks in Modern AI-Aided Drug Discovery","authors":"Odin Zhang, , , Haitao Lin, , , Xujun Zhang, , , Xiaorui Wang, , , Zhenxing Wu, , , Qing Ye, , , Weibo Zhao, , , Jike Wang, , , Kejun Ying, , , Yu Kang, , , Chang-Yu Hsieh*, , and , Tingjun Hou*, ","doi":"10.1021/acs.chemrev.5c00461","DOIUrl":"10.1021/acs.chemrev.5c00461","url":null,"abstract":"<p >Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive framework for learning the complex topological and geometric features of drug-like molecules, cementing their role in modern molecular modeling. This review provides a comprehensive overview of the methodological foundations and representative applications of GNNs in drug discovery, spanning tasks such as molecular property prediction, virtual screening, molecular generation, biomedical knowledge graph construction, and synthesis planning. Particular attention is given to recent methodological advances, including geometric GNNs, interpretable models, uncertainty quantification, scalable graph architectures, and graph generative frameworks. We also discuss how these models integrate with modern deep learning approaches, such as self-supervised learning, multitask learning, meta-learning and pretraining. Throughout this review, we highlight the practical challenges and methodological bottlenecks encountered when applying GNNs to real-world drug discovery pipelines, and conclude with a discussion on future directions.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"125 20","pages":"10001–10103"},"PeriodicalIF":55.8,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145073065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive framework for learning the complex topological and geometric features of drug-like molecules, cementing their role in modern molecular modeling. This review provides a comprehensive overview of the methodological foundations and representative applications of GNNs in drug discovery, spanning tasks such as molecular property prediction, virtual screening, molecular generation, biomedical knowledge graph construction, and synthesis planning. Particular attention is given to recent methodological advances, including geometric GNNs, interpretable models, uncertainty quantification, scalable graph architectures, and graph generative frameworks. We also discuss how these models integrate with modern deep learning approaches, such as self-supervised learning, multitask learning, meta-learning and pretraining. Throughout this review, we highlight the practical challenges and methodological bottlenecks encountered when applying GNNs to real-world drug discovery pipelines, and conclude with a discussion on future directions.
{"title":"Graph Neural Networks in Modern AI-Aided Drug Discovery","authors":"Odin Zhang, Haitao Lin, Xujun Zhang, Xiaorui Wang, Zhenxing Wu, Qing Ye, Weibo Zhao, Jike Wang, Kejun Ying, Yu Kang, Chang-Yu Hsieh, Tingjun Hou","doi":"10.1021/acs.chemrev.5c00461","DOIUrl":"https://doi.org/10.1021/acs.chemrev.5c00461","url":null,"abstract":"Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive framework for learning the complex topological and geometric features of drug-like molecules, cementing their role in modern molecular modeling. This review provides a comprehensive overview of the methodological foundations and representative applications of GNNs in drug discovery, spanning tasks such as molecular property prediction, virtual screening, molecular generation, biomedical knowledge graph construction, and synthesis planning. Particular attention is given to recent methodological advances, including geometric GNNs, interpretable models, uncertainty quantification, scalable graph architectures, and graph generative frameworks. We also discuss how these models integrate with modern deep learning approaches, such as self-supervised learning, multitask learning, meta-learning and pretraining. Throughout this review, we highlight the practical challenges and methodological bottlenecks encountered when applying GNNs to real-world drug discovery pipelines, and conclude with a discussion on future directions.","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"50 1 1","pages":""},"PeriodicalIF":62.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145073060","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-16DOI: 10.1021/acs.chemrev.5c00075
Julia Bader, , , Lukas Fischer, , , Kurt F. Hoffmann, , , Niklas Limberg, , , Alexandre Millanvois, , , Friederike Oesten, , , Alberto Pérez-Bitrián, , , Johanna Schlögl, , , Ahmet N. Toraman, , , Daniel Wegener, , , Anja Wiesner, , and , Sebastian Riedel*,
This Review surveys the properties and applications of the pentafluoroorthotellurate (“teflate”, OTeF5) ligand and highlights the syntheses of the known teflate-based compounds across the periodic table. Due to the accessibility to several useful teflate transfer reagents and its unique properties, including strong electron-withdrawing character, considerable steric bulk, and stability against oxidation, a variety of intriguing p-block and d-block species have been reported. These encompass highly reactive Lewis acids, versatile weakly coordinating anions, neutral and cationic noble gas compounds, and a wide number of transition metal complexes. The lower analogues of the pentafluoroorthochalcogenate group, OSeF5 and OSF5, are described as well, although fewer examples are known. Recent progress in the derivatization of the OTeF5 group to cis- and trans-PhTeF4O or trans-(C6F5)2TeF3O moieties is also discussed, opening pathways to exciting new research directions.
{"title":"On Pentafluoroorthotellurates and Related Compounds","authors":"Julia Bader, , , Lukas Fischer, , , Kurt F. Hoffmann, , , Niklas Limberg, , , Alexandre Millanvois, , , Friederike Oesten, , , Alberto Pérez-Bitrián, , , Johanna Schlögl, , , Ahmet N. Toraman, , , Daniel Wegener, , , Anja Wiesner, , and , Sebastian Riedel*, ","doi":"10.1021/acs.chemrev.5c00075","DOIUrl":"10.1021/acs.chemrev.5c00075","url":null,"abstract":"<p >This Review surveys the properties and applications of the pentafluoroorthotellurate (“teflate”, OTeF<sub>5</sub>) ligand and highlights the syntheses of the known teflate-based compounds across the periodic table. Due to the accessibility to several useful teflate transfer reagents and its unique properties, including strong electron-withdrawing character, considerable steric bulk, and stability against oxidation, a variety of intriguing <i>p</i>-block and <i>d</i>-block species have been reported. These encompass highly reactive Lewis acids, versatile weakly coordinating anions, neutral and cationic noble gas compounds, and a wide number of transition metal complexes. The lower analogues of the pentafluoroorthochalcogenate group, OSeF<sub>5</sub> and OSF<sub>5</sub>, are described as well, although fewer examples are known. Recent progress in the derivatization of the OTeF<sub>5</sub> group to <i>cis</i>- and <i>trans</i>-PhTeF<sub>4</sub>O or <i>trans</i>-(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>TeF<sub>3</sub>O moieties is also discussed, opening pathways to exciting new research directions.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"125 19","pages":"9140–9186"},"PeriodicalIF":55.8,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.5c00075","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145073061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-16DOI: 10.1021/acs.chemrev.5c00154
Nikolai V. Ignat’ev*, and , Maik Finze*,
Fluorinated groups are widely applied substituents in medicinal and agricultural chemistry as well as materials sciences because the introduction of per- and polyfluorinated substituents allow the targeted tuning of molecules and materials properties, in general. In addition to per- and polyfluoroalkyl substituents, especially trifluoromethylheteroatom substituents have attracted increasing interest in recent years. The bis(trifluoromethyl)amino group (CF3)2N is an example for a trifluoromethylheteroatom substituent. It has been known since the middle of the last century and it has been used and tested in different fields of applications. This review summarizes the chemistry of the bis(trifluoromethyl)amino group since its beginning up to the end of 2024. It focuses on the synthesis of (CF3)2N-containing compounds, precursors for the introduction of the (CF3)2N group, and follow-up reactions of (CF3)2N-containing molecules. The physicochemical properties of the (CF3)2N group and of bis(trifluoromethyl)amines are collected and potential applications that have been described are summarized, as well.
{"title":"Chemistry of Bis(trifluoromethyl)amines: Synthesis, Properties, and Applications","authors":"Nikolai V. Ignat’ev*, and , Maik Finze*, ","doi":"10.1021/acs.chemrev.5c00154","DOIUrl":"10.1021/acs.chemrev.5c00154","url":null,"abstract":"<p >Fluorinated groups are widely applied substituents in medicinal and agricultural chemistry as well as materials sciences because the introduction of per- and polyfluorinated substituents allow the targeted tuning of molecules and materials properties, in general. In addition to per- and polyfluoroalkyl substituents, especially trifluoromethylheteroatom substituents have attracted increasing interest in recent years. The bis(trifluoromethyl)amino group (CF<sub>3</sub>)<sub>2</sub>N is an example for a trifluoromethylheteroatom substituent. It has been known since the middle of the last century and it has been used and tested in different fields of applications. This review summarizes the chemistry of the bis(trifluoromethyl)amino group since its beginning up to the end of 2024. It focuses on the synthesis of (CF<sub>3</sub>)<sub>2</sub>N-containing compounds, precursors for the introduction of the (CF<sub>3</sub>)<sub>2</sub>N group, and follow-up reactions of (CF<sub>3</sub>)<sub>2</sub>N-containing molecules. The physicochemical properties of the (CF<sub>3</sub>)<sub>2</sub>N group and of bis(trifluoromethyl)amines are collected and potential applications that have been described are summarized, as well.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"125 19","pages":"9187–9255"},"PeriodicalIF":55.8,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145068298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}