Papers citing Human- and machine-centred designs of molecules and materials for sustainability and decarbonization
Application of an Explainable Machine Learning to CO2 Methanation for Optimal Design Nickel-Based Catalysts
ACS Sustainable Chemistry & Engineering · 2025
Jiayi Zhang, Xue Jia, Hao Li, Fukui Xiao, Qiang Wang, Ning Zhao
Read original paper ↗ ·Prospects of AI in advancing green hydrogen production: From materials to applications
Applied Physics Reviews · 2025
Doudou Zhang, Weisheng Pan, Haijiao Lu, Zhiliang Wang, Bikesh Gupta, Amanullah Maung Than Oo, Lianzhou Wang, Karsten Reuter, Haobo Li, Yijiao Jiang, Siva Krishna Karuturi
Read original paper ↗ ·Autonomous Discovery of Polymer Electrolyte Formulations with Warm-Start Batch Bayesian Optimization
Chemistry of Materials · 2025
Jurğis Ruža, Michael A. Stolberg, Sawyer D. Cawthern, Jeremiah A. Johnson, Yang Shao‐Horn, Rafael Gómez‐Bombarelli
Read original paper ↗ ·Polyelemental Nanoparticle Synthesis Enabled by Noncontact Metallothermic Reactions
Journal of the American Chemical Society · 2025
Zhe Wang, Jin Shan Huang, Chaojian Chen, Zihao Ye, Chad Alexander Mirkin
Read original paper ↗ ·Past, present, prospect: AI‐driven evolution of low‐dimensional material design for sustainable environmental solutions
Rare Metals · 2025
Bo-Ru Su, Jianqiao Liu, Dan Zhao, Di Wu, Chuqiao Hu, Peilun Qiu, Yanan Zhang, Ce Fu, Qianru Zhang
Read original paper ↗ ·Generative AI for navigating synthesizable chemical space
Proceedings of the National Academy of Sciences · 2025
Wenhao Gao, Shitong Luo, Connor W. Coley
Read original paper ↗ ·Uncovering battery electrochemical mechanisms by artificial intelligence
National Science Review · 2025
Zhiyuan Han, Jiaqi Zhou, Gongxun Lu, Zhihong Piao, Shengyu Tao, Runhua Gao, Chuang Li, Xuan Zhang, Guangmin Zhou
Read original paper ↗ ·Accelerating multimetallic catalyst discovery with robotics and agentic AI
AI Agent · 2025
Jiayu Peng, Chuanyu Liu, Yiwen Luo, Kritarth Dandapat
Read original paper ↗ ·High-throughput DoE synthesis of chalcones and pyrazolines for fluorescent sensing
Organic & Biomolecular Chemistry · 2025
Alexander Ciupa
Read original paper ↗ ·Accelerating OLED development with machine learning: advances and prospects
Chemical Communications · 2026
Xumian Qiao, Changgang Huang, Fan Ni, Longzhen Qiu
Read original paper ↗ ·AI-Driven Design of Multifunctional Polyimides: Revolutionizing the Paradigm from Data to Synthesis
Acta Physico-Chimica Sinica · 2026
Zepeng Zhang, Qikun Wu, Xinlong Wang, Yansong Liao, Yuzhou Lin, Ziqin Li, Shaoping Wu, Quancong Zhang, Zongyuan Xiao, Mingbin Gao, Wenqiu Su, Wenjing Hong
Read original paper ↗ ·Enabling knowledge discovery from data
Elsevier eBooks · 2026
Krishna Rajan
Read original paper ↗ ·Machine learning-guided design principles for single-atom catalysts in persulfate-based advanced oxidation processes
Journal of Materials Chemistry A · 2026
Zijun Kong, Huayue Kang, Shibo Gao, Meng Du, Hongda Zhang, Yidi Chen, Nanqi Ren
Read original paper ↗ ·The Role of Green Chemistry in Achieving Sustainability Goals
Springer eBooks · 2026
Ch. Venkateswara Rao, V.L.N. Balaji Gupta Tiruveedhi, Sri Sudewi, Hui‐Fen Wu, Myung‐Geol Pang, Gangaraju Gedda
Read original paper ↗ ·A practical inverse design approach for high-entropy catalysts using generative AI
Nature Synthesis · 2026
Donglai Zhou, Ruyu Yang, Zijin Jia, Yuhai Cai, Luyuan Zhao, Lulu Guo, Guilin Ye, Song Wang, Linjiang Chen, Daobin Liu, Pieter E. S. Smith, Yan Huang, Qing Zhu, Jun Jiang
Read original paper ↗ ·Leveraging transfer learning for accurate estimation of ionic migration barriers in solids
npj Computational Materials · 2026
Reshma Devi, Keith T. Butler, Gopalakrishnan Sai Gautam
Read original paper ↗ ·Dynamic Polaronic Control of Metal Cluster Adaptability on Reducible Oxides
Journal of the American Chemical Society · 2026
Lulu Li, Julian Geiger, Pol Sanz Berman, Núria López
Read original paper ↗ ·Role of artificial intelligence in the chemical industry transition to a sustainable, circular, and net-zero future
Current Opinion in Chemical Engineering · 2026
Avan Kumar, Sunghoon Kim, Bhavik R. Bakshi
Read original paper ↗ ·LUMI-lab: A foundation model-driven autonomous platform enabling discovery of ionizable lipid designs for mRNA delivery
Cell · 2026
Yue Xu, Haotian Cui, Kuan Pang, Gen Li, Fanglin Gong, Songtao Dong, Bo Wang, Bowen Li
Read original paper ↗ ·A review on Janus biomaterials: Asymmetric design for advanced bone regeneration
Materials Today Communications · 2026
Huajie Mao, Wei Lei, Qianhai Ding, Hanxiao Zhu, Jun-Gang Xu
Read original paper ↗ ·Molecular machine learning in chemical process design
Current Opinion in Chemical Engineering · 2026
Jan G. Rittig, Manuel Dahmen, Martin Grohe, Philippe Schwaller, Alexander Mitsos
Read original paper ↗ ·Materials Databases: Foundations of Modern Digital Materials
Precision Chemistry · 2026
Yutian Zhuang, Xiaojin Yang, Chenyi Zhang, Xue Jia, Di Zhang, Mingzhe Li, Tongao Yao, Jiayu Peng, Zhengyang Gao, Weijie Yang, H. C. Li
Read original paper ↗ ·RETRACTED ARTICLE: Transfer-learning guided design of high-performance conjugated polymers for low-voltage electrochemical transistors
Nature Communications · 2026
Shuangyan Tian, Zhibo Ren, Yuting Zheng, Jingyi Wang, Xin-Yu Deng, Qi Li, Fanyang Mo, Ting Lei
Read original paper ↗ ·Autonomous closed-loop framework for reproducible perovskite solar cells
Nature · 2026
Danpeng Gao, Shuaihua Lu, Chunlei Zhang, Ning Wang, Zexin Yu, Xianglang Sun, Rebecca Martin, Francesco Vanin, Liangchen Qian, Nicholas J. Long, Larry Lüer, Bo Li, Martin Stolterfoht, Junhui Hou, Jun Li Yin, Yen‐Hung Lin, Haipeng Lu, Nan Li, Nicola Gasparini, Christoph Josef Brabec, Samuel D. Stranks, Xiao Cheng Zeng, Zonglong Zhu
Read original paper ↗ ·Strategies for Balancing Non-Covalent Interactions to Enhance the Performance of Polymer Electrolytes in Lithium Batteries
Chemistry of Materials · 2026
Zhen‐Nan Shen, Jun Fu, Bo Qiao
Read original paper ↗ ·Unraveling promoter effects in ammonia cracking through multiscale simulations
Chem Catalysis · 2026
Pragyansh Singh, Qiang Li, Fanglin Che
Read original paper ↗ ·Interpretable neural operators enable topology-optimized cooling for concentrating photovoltaics
Cell Reports Physical Science · 2026
Yang Zhao, Guangjian Fu, Yiling Wang, Feng Wang, Yong Zhang, Dan Gao, Heng Zhang, Yuting Wang
Read original paper ↗ ·Generalized machine-learning descriptor for identifying superionic materials
Physical Review Materials · 2026
Y C Zhu, Qing Lu, Jiuyang Shi, Junjie Wang, Zhongwei Zhang, Tianheng Huang, Yu Han, Chi Ding, Jian Sun
Read original paper ↗ ·Data-Driven Insights into Ionic Conductivity in High-Dimensional Sodium Battery Electrolytes
ACS Energy Letters · 2026
Vanesa Muñoz, Jason Khoi Phong, Sokseiha Muy, Ankita Morankar, Joseph R. Geniesse, Nianhan Tian, Sawyer D. Cawthern, Fuminori Mizuno, Brian D. Storey, Jeremiah A. Johnson, Yang Shao‐Horn
Read original paper ↗ ·Machine Learning-Assisted Development of High-Performance Ethanol Synthesis Catalysts via CO2 Hydrogenation
Journal of the American Chemical Society · 2026
Pengfei Du, Abdellah Ait El Fakir, El Fakir, Shinya Mine, Bin Yang, Hongli Pan, Chenxi He, Nazmul Hasan, Yuriko Ando, Jörg W. A. Fischer, Akihiko Anzai, Giles Allison, Ryo Toyoshima, Hiroshi KONDOH, Wei Zhou, Christophe Copéret, Ichigaku Takigawa, Ken‐ichi Shimizu, Takashi Toyao
Read original paper ↗ ·Literature-derived knowledge graphs powered by large language models for mechanism-informed membrane design
Chemical Engineering Journal · 2026
Meiqi Yang, Siyan Liu, Rabab K. Ward, Xiaoxiao Li, Menachem Elimelech
Read original paper ↗ ·Machine learning approaches for electrocatalyst design in water splitting: a review for green hydrogen production
Frontiers in Chemistry · 2026
Vamsi Krishna Kudapa, Shoaib Mohd, Vijayakumar Sivasundar, Akanksha Mishra, Santosh Kumar Sahu, Diaa S. Metwally, Mohammed Aman
Read original paper ↗ ·AI-ML innovations in membrane technology: current progress and future prospects
Chemical Engineering Journal Advances · 2026
N. Ramkumar, Drisya G. Chandran, Purushothaman Monash
Read original paper ↗ ·Artificial Intelligence Integration With Nanotechnology for Cancer Therapy
MedComm · 2026
Shengbin Liu, Zhi Liu, Haixing Shi, Chengyi Wei, Ruijie Zhang, Xiangrong Song
Read original paper ↗ ·Data- and AI-Driven Catalysis Science: From Descriptors to Digital Catalysis for Next-Generation Catalysts
Green Energy & Environment · 2026
Linlin Sun, Xiaoshuo Liu, Ding Qianghua, Linda Zhang, Di Zhang, Piao Ma, Zhaoxin Wan, Jiayu Peng, Wenqiang Yang, Ang Cao, Weijie Yang, Hui Li
Read original paper ↗ ·Machine learning-guided design of rare-earth single-atom catalysts for the oxygen reduction reaction
Nano Energy · 2026
Tianyou Zhao, Yuqing Liu, Xinqiang Wang, Wen‐Gang Cui, Hongge Pan, Dingsheng S. Wang, Wenhao Li
Read original paper ↗ ·How SISSO-derived materials genes shape materials properties: An analytical sensitivity analysis
Physical Review Materials · 2026
Lucas Foppa, Matthias Scheffler
Read original paper ↗ ·