Papers citing Automation and machine learning augmented by large language models in a catalysis study
Autonomous catalysis research with human–AI–robot collaboration
Nature Catalysis · 2025-11-05
Negin Orouji, Jeffrey A. Bennett, Richard B. Canty, Long Hao Qi, Shijing Sun, Paulami Majumdar, Chong Liu, Núria López, Neil M. Schweitzer, John R. Kitchin, Hongliang Xin, Milad Abolhasani
Read original paper ↗ ·Perspective on utilizing foundation models for laboratory automation in materials research
Science and Technology of Advanced Materials Methods · 2025-11-07
Kan Hatakeyama‐Sato, Toshihiko Nishida, Kenta Kitamura, Yoshitaka Ushiku, Koichi TAKAHASHI, Yuta Nabae, Teruaki Hayakawa
Read original paper ↗ ·Advancing metal organic framework and covalent organic framework design via the digital-intelligent paradigm
Digital Discovery · 2025-11-18
Bing Ma, Na Qin, Qianqian Yan, Wei Zhou, Sheng Zhang, Xiao Wang, Lipiao Bao, Xing Lu
Read original paper ↗ ·Data-driven design of TiO 2 –zeolite photocatalysts for sustainable vanillin production
Reaction Chemistry & Engineering · 2025-11-18
Daisuke Ino, Satoru Ito, Yoshihiro Kon, Dachao Hong, Akira Yada, Kazuhiko Sato
Read original paper ↗ ·Opportunities of Large Language Models in the Development of Organic Electrosynthesis
ACS electrochemistry. · 2025-11-18
Ziyang Yu, Qifeng Yang, Yiming Mo
Read original paper ↗ ·Machine learning-driven catalyst and system optimization for sustainable CO2-to-aromatics development: participation and economic perspectives
Fuel · 2025-11-20
Yassine Bouazzi, Karim Kriaa, Ahmed Mohsin Alsayah, Mehraj‐ud‐din Naik, Mohamed Shaban, Abdellatif Mohammad Sadeq, Narinderjit Singh Sawaran Singh, Khalil Hajlaoui
Read original paper ↗ ·Building Catalyst Exploration Highways by Integrating High‐Throughput and Machine Learning Technologies
Advanced Energy Materials · 2025-12-01
Xiaorui Liu, Jianghao Liang, Ziyi Wang, Qingyu Li, Yida Deng, Haozhi Wang
Read original paper ↗ ·A review on the role of artificial intelligence and data science in green and sustainable chemistry: current trends and futuristic pathways
Discover Chemical Engineering · 2025-12-04
Shailendra Yadav, Harish Chandra, Kanha Singh Tiwari, M.K. Bharty, Rishikesh Chandravanshi, Dheeraj Singh Chauhan, Mumtaz Ahmad Quraishi
Read original paper ↗ ·Large Language Models (LLMs) for Materials Design
Advanced Functional Materials · 2025-12-16
Lei Zhang, Zhaorui Liu, Ben Ni, Quan Wang
Read original paper ↗ ·30 years of AI for electrocatalysis: Where we are and what’s next?
eScience · 2025-12-18
Haotian Chen, Enno Kätelhön, Yuanyuan Lu, Jun Cheng, Zhong‐Qun Tian, Richard G. Compton
Read original paper ↗ ·Chemically-informed active learning enables data-efficient multi-objective optimization of self-healing polyurethanes
Chemical Science · 2025-12-23
Kang Liang, Xinke Qi, Xiao Xu, Li Wang, Jinglai Zhang
Read original paper ↗ ·Recent Advances in Biomimetic Electrocatalysts for Water Splitting: Emerging Trends and Outlook
The Chemical Record · 2025-12-26
Radhakrishnan Venkatkarthick
Read original paper ↗ ·Accelerating catalytic advancements through the precision of high-throughput experiments & calculations
Digital Discovery · 2026-01-01
Jenny G. Vitillo, Alán Aspuru‐Guzik, Eric J. Doskocil, Omar K. Farha, Timur İslamoğlu, Heather J. Kulik, Peter M. Margl, Stuart Miller, Jordan C. T. Reddel, Aayush R. Singh, Varinia Bernales
Read original paper ↗ ·Can we automate scientific reasoning in closed-loop experiments using large language models?
Digital Discovery · 2026-01-01
A. Cisse, Max Cooper, Mengjia Zhu, Xenophon Evangelopoulos, Andrew Ian Cooper
Read original paper ↗ ·Case studies on recent advances in applicability of computational tools for design, optimization, and automation of biochar-based catalysts for treatment of industrial effluents
Elsevier eBooks · 2026-01-01
John Tsado Mathew, Abel Inobeme, Elijah Yanda Shaba, Mary Jumai Jiya, Yakubu Azeh, Tanko Ezekiel, Musah Monday, Jonathan Hussaini, Muhammad Aishetu Ibrahim, Etsuyankpa Muhammad Bini, Badeggi Umar Muhammad, Ismaila Aliyu Oga, Charles Oluwaseun Adetunji, Amos Mamman
Read original paper ↗ ·Designing Functional Materials with Zeta Potential: From Controlling Surface Charges to Developing Sustainable Catalysts
SSRN Electronic Journal · 2026-01-01
Jian Sun
Read original paper ↗ ·Large language models for porous materials: from text mining to autonomous laboratory
Digital Discovery · 2026-01-01
Seunghee Han, Taeun Bae, Junho Kim, Youjin Kim, Young-Hun Kim, Jihan Kim, Jihan Kim
Read original paper ↗ ·PRISM: protocol refinement through intelligent simulation modeling
Digital Discovery · 2026-01-01
Brian Hsu, Priyanka V. Setty, Rory M. Butler, Ryan Lewis, C. R. Stone, Rebecca Weinberg, Thomas Scott Brettin, Rick L. Stevens, Ian T Foster, Arvind Ramanathan
Read original paper ↗ ·Spin polarization and chemical catalysis: what we know, what works, and what's next
Chemical Society Reviews · 2026-01-01
Junxian Liu, Ting Liao, Zhongfang Chen, Liangzhi Kou
Read original paper ↗ ·Electrode–microbe–catalyst triple coupling for efficient nitrogen conversion and recovery in wastewater
Journal of environmental chemical engineering · 2026-01-06
Rui Wang, Yang Zhao, Guangcan Zhu
Read original paper ↗ ·Interpretable Machine-Learning-Assisted Design of Metal Oxide Catalysts by Decoding Key Descriptors for CO 2 -Assisted Propane Dehydrogenation
ACS Applied Materials & Interfaces · 2026-01-14
Qiwen Guo, Jun Hu, Qingchun Yang, Jingsong Guan, Dawei Zhang
Read original paper ↗ ·BiML-SyMO: Bridging multi-objective optimization of catalysts and chemical systems through a bilateral machine learning framework
Chemical Engineering Science · 2026-01-16
Yingjie Fan, Jun Hu, Jingsong Guan, Zhao Wang, Qiwen Guo, Dawei Zhang, Qingchun Yang
Read original paper ↗ ·Integrating large language models and machine learning for sustainable electrochemical upgrading of biomass-derived 5-hydroxymethylfurfural to 2,5-bis(hydroxymethyl)furan
Process Safety and Environmental Protection · 2026-01-23
Cheng Zeng, Zhichao Tan, Youcai Zhao, Tao Zhou
Read original paper ↗ ·Commercialization path of data-driven green catalytic technology: the application of machine learning in technology lifecycle management
Environmental Research · 2026-02-08
Tingfa Zhou, Chao Hu
Read original paper ↗ ·Accelerating Catalyst Materials Discovery With Large Artificial Intelligence Models
Angewandte Chemie International Edition · 2026-02-17
Di Zhang, Yuanzheng Chen, Chuanyu Liu, Y. H. Liu, Hongliang Xin, Jiayu Peng, Pengfei Ou, H. C. Li
Read original paper ↗ ·Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence
Journal of the American Chemical Society · 2026-02-20
Konstantinos D. Vogiatzis, Clémence Corminbœuf, Ainara Nova, Kjell Jorner, Johannes Kästner, Markus Meuwly, Philippe Schwaller, Victor Böttcher, Μαρία Δρόσου, Edvin Fako, Hannes Hoppe, Žarko Ivković, Nestor M. Iwanojko, Dimitrios A. Pantazis, Stefan P. Schmid, Kalman Szenes, Auguste Tetenoire, Markus Reiher
Read original paper ↗ ·Accelerating Catalyst Materials Discovery With Large Artificial Intelligence Models
Angewandte Chemie · 2026-02-24
Di Zhang, Yuanzheng Chen, Chuanyu Liu, Yan Liu, Hongliang Xin, Jiayu Peng, Pengfei Ou, H. C. Li
Read original paper ↗ ·MDCrow: automating molecular dynamics workflows with large language models
Machine Learning Science and Technology · 2026-02-26
Quintina Campbell, Sam Cox, Jorge Medina, Brittany Watterson, Andrew White
Read original paper ↗ ·ReactionSeek: LLM-powered literature data mining and knowledge discovery in organic synthesis
Nature Communications · 2026-03-02
Jiawei Li, Minzhou Li, Qi Yang, Sanzhong Luo
Read original paper ↗ ·Agentic AI framework for accelerated catalyst design in biomass valorization via small language models and automated machine learning
Chemical Engineering Journal · 2026-03-30
Alex Liu, Gyungmin Kim, Hua Song
Read original paper ↗ ·Machine learning and catalyst engineering for sustainable hydrogen release from ammonia
Journal of the Energy Institute · 2026-04-01
Umer Aizaz, Mohd Asad Ansari, Zuhair Omar Malaibari, Ijaz Hussain
Read original paper ↗ ·Precision orientation of hydrogen evolution performance of iron-based electrocatalysts empowered by machine learning: From electronic structure regulation to rational construction
Composites Science and Technology · 2026-05-07
Yan Hu, Senlin Tian, Yingjie Li
Read original paper ↗ ·Automated multimodal knowledge extraction for economic insights in materials
Solid State Communications · 2026-05-20
Yeqiang Chen, Jianjun liu
Read original paper ↗ ·Comparative analysis of OpenAI and DeepSeek in knowledge depth, analytical skills, and academic research impact
Discover Artificial Intelligence · 2026-05-28
Supernova Chakraborty, Vishal Soodan, R.K. Tailor, Santosh Kumar Singh, Deeksha Sharma
Read original paper ↗ ·Machine Learning-Guided Prediction of Low-Barrier N 2 and CO 2 Activation for Catalyst Design
ACS Applied Energy Materials · 2026-06-25
Balaraman Vedhanarayanan, Abhinav S. Raman, K. C. Seetha Lakshmi
Read original paper ↗ ·Explainable AI in Electrocatalysis and Photocatalysis: From Catalyst Design to Mechanistic Insights
ACS Applied Materials & Interfaces · 2026-06-26
Jiarui Zhang, Jianqiao Liu, Di Wu, Chuqiao Hu, Peilun Qiu, Ce Fu, Junsheng Wang, Qianru Zhang
Read original paper ↗ ·From Chatbots to Chemists: Autonomous Agents for Heterogeneous Catalysis
ACS Catalysis · 2026-07-09
Mengyu Jin, Chenfei Liao, Zheng Xu, You Song, Ruifan He, Yalei Zhang, Xuming Hu, Zheng Shen
Read original paper ↗ ·Leveraging Large Language Models for Understanding Fundamental Principles of Catalysis
The Journal of Physical Chemistry C · 2026-07-16
Shane S. Michtavy, Sinhara M. H. D. Perera, Marc D. Porosoff
Read original paper ↗ ·Catalyst Design for Sustainable Reactions: A Primer toward Knowledge-Driven Innovation
Chemical Reviews · 2026-07-20
Pedro S.F. Mendes, Daniel P. Costa, Jeroen Lauwaert, Joris W. Thybaut
Read original paper ↗ ·Data driven reveals the upgrading mechanism of waste PET electrolysis: Research progress of machine learning in collaborative production of high-value chemicals and green hydrogen energy
Renewable and Sustainable Energy Reviews · 2026-07-31
Jun Deng, Xuejun Zhu, Yuanchuan Ren, Cheng Wang, Nanqi Ren
Read original paper ↗ ·Information extraction from literature for ORR catalyst in fuel cell
Computational Materials Science · 2026-07-31
Hein Htet, Manae Hirano, Amgad Ahmed Ali, Yutaka Sasaki, Ryoji Asahi
Read original paper ↗ ·Explainable artificial intelligence shines a light on catalysis: methods, applications, and future directions
Academia Catalysis · 2026-08-05
Zixuan Geng, Di Wu, Xu Zhao, Chuqiao Hu, Peilun Qiu, Ce Fu, Jianqiao Liu
Read original paper ↗ ·مجلة القانون والأعمال الدولية الاصدار رقم 66 أكتوبر 2026 : اصدار عالمي بمشاركة باحثين من 16 جنسية مختلفة
مجلة القانون والأعمال الدولية · 2026-08-06
ijlessjournal
Read original paper ↗ ·Machine Learning for Synthetic Organic Chemistry: Methods, Applications, and Best Practices
Angewandte Chemie Novit · 2026-08-28
Niklas Hölter, Felix Katzenburg, Florian Boser, Frank Glorius
Read original paper ↗ ·Machine learning–assisted inverse design of PEMFC cathode ORR catalysts: A two-level framework from performance targets to device validation
International Journal of Hydrogen Energy · 2026-08-30
Jieqiong Hu, Shu Ji, Fuxiang Guan, 方继恒, Yunyan Li, Ling Tang, Pengda Dong
Read original paper ↗ ·Artificial intelligence for plastic pyrolysis to produce fuels and chemicals: From reaction kinetics and reactor design to intelligent agent development
ENGINEERING Energy · 2026-08-31
Gaoyang Li, Jie Huang, Xi Gao, Yin‐Ning Zhou, Li‐Tao Zhu
Read original paper ↗ ·Human-in-the-loop AI in analytical chemistry: a critical review from large language models to agentic systems
Analytica Chimica Acta · 2026-09-01
José Raúl Belmonte-Sánchez, Roberto Romero‐González, Antonia Garrido Frenich
Read original paper ↗ ·Photothermal CO2 conversion using two-dimensional and porous framework materials: an energy-cascade analysis of mechanistically complementary catalysts
Coordination Chemistry Reviews · 2026-09-02
Muhammad Khalid, Muhammad Rafique, Wei Wang, Bachirou Guene Lougou, Achraf Ghorbal, Rim Ben Arfi, Faisal Shahzad, Touqeer Ahmed, Yong Shuai
Read original paper ↗ ·Data-driven hydrodesulfurization of heavy feeds: from model compounds to refinery-relevant catalyst design, soft sensing, and process optimization
Fuel · 2026-09-07
Tung M. Nguyen, Jia Wei Chew
Read original paper ↗ ·Optimization of a copper-based catalyst system for methanol reforming to hydrogen via interpretable machine learning
International Journal of Hydrogen Energy · 2026-09-08
Huan Chen, Dingwei Guo, Yongliang Deng, Yujia Liu
Read original paper ↗ ·