Papers citing In Pursuit of the Exceptional: Research Directions for Machine Learning in Chemical and Materials Science
Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models
Angewandte Chemie International Edition · 2025-02-13
Seong-Min Kim, Joshua Schrier, Yousung Jung
Read original paper ↗ ·Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models
Angewandte Chemie · 2025-02-13
Seong-Min Kim, Joshua Schrier, Yousung Jung
Read original paper ↗ ·Automated Research Platform for Development of Triplet–Triplet Annihilation Photon Upconversion Systems
ACS Central Science · 2025-02-21
Paulius Baronas, Justas Lekavičius, Maciej Majdecki, Jacob Lynge Elholm, Karolis Kazlauskas, Przemysław Gaweł, Kasper Moth‐Poulsen
Read original paper ↗ ·Recent strides in artificial intelligence for predicting thermoelectric properties and materials discovery
Journal of Physics Energy · 2025-02-26
Nikhil Kumar Barua, Sangjoon Lee, Anton O. Oliynyk, Holger Kleinke
Read original paper ↗ ·Machine‐Learning‐Enhanced Trial‐and‐Error for Efficient Optimization of Rubber Composites
Advanced Materials · 2025-03-10
Wei Deng, Lijun Liu, Xiaohang Li, Yanyu Huang, Ming Hu, Yafang Zheng, Yuan Yin, Yan Huan, Shuxun Cui, Zhao‐Yan Sun, Jun Jiang, Xiaoniu Yang, Dapeng Wang
Read original paper ↗ ·AI-driven materials design: paradigm shift from small data to big data
Scientia Sinica Chimica · 2025-04-16
Xinyu Chen, Zhilong Song, Shuaihua Lu, Yilei Wu, Minggang Ju, Qionghua Zhou, Jinlan Wang
Read original paper ↗ ·A Helping Hand: A Survey About AI-Driven Experimental Design for Accelerating Scientific Research
Applied Sciences · 2025-05-07
Lukas Nolte, Sven Tomforde
Read original paper ↗ ·Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries
Chemical Reviews · 2025-06-06
Anthony M. Smaldone, Yu Shee, Gregory W. Kyro, Chuzhi Xu, Nam P. Vu, Rishab Dutta, Marwa H. Farag, Alexey Galda, Sandeep Kumar, Elica S. Kyoseva, Víctor S. Batista
Read original paper ↗ ·Assessing Uncertainty in Machine Learning for Polymer Property Prediction: A Benchmark Study
Journal of Chemical Information and Modeling · 2025-06-25
Hao Tang, Tianle Yue, Ying Li
Read original paper ↗ ·Feature Selection for Machine Learning‐Driven Accelerated Discovery and Optimization in Emerging Photovoltaics: A Review
Advanced Intelligent Discovery · 2025-06-27
Jiyun Zhang, Jiayi Tan, Qizhen Song, Tian Du, Jens Hauch, Christoph Josef Brabec
Read original paper ↗ ·Design of Tough 3D Printable Elastomers with Human‐in‐the‐Loop Reinforcement Learning
Angewandte Chemie · 2025-07-14
Johann L. Rapp, Dylan M. Anstine, Filipp Gusev, Filipp Nikitin, Kelly H. Yun, Meredith A. Borden, Vittal Bhat, Olexandr Isayev, Frank A. Leibfarth
Read original paper ↗ ·Design of Tough 3D Printable Elastomers with Human‐in‐the‐Loop Reinforcement Learning
Angewandte Chemie International Edition · 2025-07-14
Johann L. Rapp, Dylan M. Anstine, Filipp Gusev, Filipp Nikitin, Kelly H. Yun, Meredith A. Borden, Vittal Bhat, Olexandr Isayev, Frank A. Leibfarth
Read original paper ↗ ·Flow-driven data intensification to accelerate autonomous inorganic materials discovery
Nature Chemical Engineering · 2025-07-14
Fernando Delgado‐Licona, Abdulrahman Alsaiari, Hannah Dickerson, Philip Klem, Arup Ghorai, Richard B. Canty, Jeffrey A. Bennett, Pragyan Jha, Nikolai Mukhin, Junbin Li, Enrique A. López-Guajardo, Sina Sadeghi, Fazel Bateni, Milad Abolhasani
Read original paper ↗ ·Lessons from the trenches on evaluating machine learning systems in materials science
Computational Materials Science · 2025-07-30
Nawaf Alampara, Mara Schilling-Wilhelmi, Kevin Maik Jablonka
Read original paper ↗ ·Editor-in-the-loop: A perspective in the AI-driven science era
MRS Bulletin · 2025-08-21
Steven W. Cranford
Read original paper ↗ ·33 Unresolved Questions in Nanoscience and Nanotechnology
ACS Nano · 2025-09-04
Chad Alexander Mirkin, Sarah Hurst Petrosko, Natalie Artzi, Koray Aydın, Austin Biaggne, C. Jeffrey Brinker, Katherine E. Bujold, Y. Charles Cao, Rachel R. Chan, Chaojian Chen, Pengcheng Chen, Xiaodong Chen, Olivier J. G. L. Chevalier, Chung Hang Jonathan Choi, Richard M. Crooks, Vinayak P. Dravid, Jingshan S. Du, Sasha B. Ebrahimi, Hongyou Fan, Omar K. Farha, C. Adrian Figg, Tanner D. Fink, Connor M. Forsyth, Harald Fuchs, Franz M. Geiger, Nathan C. Gianneschi, Kyle J. Gibson, David S. Ginger, Sishi Guo, Justin S. Hanes, Liang Hao, Jin Shan Huang, Bryan Michael Hunter, Fengwei Huo, Jeongmin Hwang, Rongchao M. Jin, Shana O. Kelley, Thomas J. Kempa, Youngeun Kim, Sergej Kudruk, Sneha Kumari, Kaitlin M. Landy, Ki‐Bum Lee, Noel J. Leon, Jun Li, Yuanwei Li, Zhiwei Li, Bin Liu, Guoliang Liu, Xiaogang Liu, Luis M. Liz‐Marzán, Jochen H. Lorch, Taokun Luo, Robert J. Macfarlane, Jill E. Millstone, Milan Mrksich, Catherine Jones Murphy, Rajesh R. Naik, André E. Nel, Christopher Oetheimer, Jenny Orbeck, So‐Jung Park, Benjamin E. Partridge, Nicholas A. Peppas, Michelle L. Personick, Arindam Raj, Namrata Ramani, Michael B. Ross, Susan E. Ross, Edward Hartley Sargent, Tanushri Sengupta, George Chappell Schatz, Dwight S. Seferos, Tamar Seideman, Soyoung E. Seo, Bo Shen, Wooyoung Shim, Donghoon Shin, Ulrich Simon, Andrew J. Sinegra, Peter T. Smith, Alexander M. Spokoyny, Peter J. Stang, Alexander H. Stegh, James Fraser Stoddart, Dayne F. Swearer, Weihong Tan, Michelle H. Teplensky, Colby Shad Thaxton, David R. Walt, Mary X. Wang, Zhe Wang, Wei David Wei, Paul S. Weiss, Peter H. Winegar, Younan Xia, Yi Xie, Xiaoyang Xu, Peidong Yang, Yiming Yang
Read original paper ↗ ·Artificial intelligence for post-moore field-effect transistors: a review and perspective
Materials Today Electronics · 2025-09-05
Xiang Li, Nan Jiang, Wenhan Zhou, Xiaoyi Zhang, Yang Hu, Shuo Wang, Huipu Wang, Hengze Qu, Haibo Zeng, Shengli Zhang
Read original paper ↗ ·Energy-GNoME: A living database of selected materials for energy applications
Energy and AI · 2025-09-17
Paolo De Angelis, Giulio Barletta, Giovanni Trezza, Pietro Asinari, Eliodoro Chiavazzo
Read original paper ↗ ·Machine learning-driven materials discovery: Unlocking next-generation functional materials – A review
Computational Condensed Matter · 2025-09-17
Dilshod Nematov, Mirabbos Hojamberdiev
Read original paper ↗ ·Lost Data in Electron Microscopy
Chemistry · 2025-10-01
Nina M. Ivanova, Alexey S. Kashin, Valentine P. Ananikov
Read original paper ↗ ·Synthesis-Aware Materials Redesign via Large Language Models
Journal of the American Chemical Society · 2025-10-06
Jaehwan Choi, Seong-Min Kim, Yousung Jung
Read original paper ↗ ·Emerging group-VA 2D materials: Antimonene and bismuthene for nanoelectronics and energy storage
Journal of Alloys and Compounds · 2025-10-14
Yedluri Anil Kumar, Reddi Mohan Naidu Kalla, Abdullah Godran Al-Sehemi, Ezhakudiyan Ravindran, Ramanadha Mangiri
Read original paper ↗ ·Single Crystals of Vanadium Oxides as a Lens for Understanding Structural and Electronic Phase Transformations, Ion Transport, Chemo-Mechanical Coupling, and Electrothermal Neuronal Emulation
Chemical Reviews · 2025-10-23
John D. Ponis, Shruti Hariyani, George Agbeworvi, S. Chakraborty, Victor H. Balcorta, James Pérez-Vázquez, Benjamin L. Rogers, Yu-Hsiang Chiang, A.M. Jessel, Timothy D. Brown, Richard Stanley Williams, Matt Pharr, Xiaofeng Qian, Sarbajit Banerjee
Read original paper ↗ ·Accelerated discovery of CO2-to-C3-hydrocarbon electrocatalysts with human-in-the-loop
Joule · 2025-11-21
Jiheon Kim, Suhas Mahesh, Hyeon Seok Lee, Roham Dorakhan, Yang Bai, Muhammad Imran, Kangming Li, Yutong Liu, Dongha Kim, Sungjin Park, Ali Shayesteh Zeraati, Hyun Sik Moon, Xiaodong Li, Fatemeh Arabyarmohammadi, Jehad Abed, Brook Wander, Chengqian Wu, Shijie Liu, Yurou Celine Xiao, Rui Kai Miao, Sjoerd Hoogland, Jason R. Hattrick-Simpers, Edward Hartley Sargent, David A. Sinton
Read original paper ↗ ·Main and advanced techniques for probing metal oxide–supported metal nanoparticles
Elsevier eBooks · 2025-11-29
Carlos Escudero, Marina Armengol‐Profitós
Read original paper ↗ ·Tailor-made adsorbent materials on machine learning instructions for efficient purification of heavy metal contaminants in wastewater
Environmental Functional Materials · 2025-12-09
Jinwen Zeng, Minjie Qin, Mingzhe Jiang, Shaochi Wang, Xinyue Xie, Lijia Li, Wei Ren, Penghui Shao, Xiao Xiao, Xubiao Luo
Read original paper ↗ ·Decoding plasticity in van der Waals crystals via causality-driven interpretable machine learning
Nano Research · 2025-12-31
Xinyu Chen, Qian Chen, Liang Ma, Qionghua Zhou, Jinlan Wang
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 ↗ ·Autonomous microfluidic labs: progress and prospects
Lab on a Chip · 2026-01-01
Suyash Damir, Fernando Delgado‐Licona, Andrew J. deMello, Milad Abolhasani
Read original paper ↗ ·Combinatorial to autonomous experimentation
Elsevier eBooks · 2026-01-01
Krishna Rajan
Read original paper ↗ ·Describing materials via interpretable machine learning: the example of superconductivity
Physical Chemistry Chemical Physics · 2026-01-01
Herzain I. Rivera-Arrieta, Lucas Foppa
Read original paper ↗ ·In situ X-ray-based spectroscopy techniques for the characterization of solid–gas interfaces in nanostructures: what is next?
Physical Chemistry Chemical Physics · 2026-01-01
Fabiano Bernardi
Read original paper ↗ ·Large language models as proxies for human experts in synthesis optimization
Digital Discovery · 2026-01-01
Stephen McCoy, Jonathan Chen, Jeffrey G. Ethier, Luke A. Baldwin
Read original paper ↗ ·Generative Design for Alloys: Harnessing Generative Models for Faster Discovery
Advanced Materials · 2026-01-24
Li Cheng, Yuehui Xian, Yumei Zhou, Xiangdong Ding, Jun Sun, Dezhen Xue
Read original paper ↗ ·Multi-objective optimization of operation conditions by smart proxy model for geological CO2 storage design in an over-pressured aquifer in the Ulleung Basin
Journal of Cleaner Production · 2026-02-01
Kyuhyun Kim, Seongjun You, Dayeon Kim, Jihoon Wang
Read original paper ↗ ·Continuous discovery of novel 2D materials via dual active learning-driven generative models
National Science Review · 2026-02-11
Xinyu Chen, Zhilong Song, Shuaihua Lu, Qian Chen, Yuanqiu Mo, Qionghua Zhou, jinlan wang
Read original paper ↗ ·Do's and Don'ts When Visiting Circularly Polarized Luminescence
Advanced Optical Materials · 2026-02-27
Rafael G. Uceda, Sandra Míguez‐Lago, Carlos M. Cruz, Sara P. Morcillo, Luı́s Álvarez de Cienfuegos, Víctor Blanco, Araceli G. Campaña, M. Ribagorda, D. Miguel, Juan M. Cuerva
Read original paper ↗ ·Data Distribution Matters: Enhancing model generalization in Data-Driven Materials Discovery by intentionally exploiting both positive and negative data
Acta Physico-Chimica Sinica · 2026-03-01
Yiheng Wu, Lijun Liu, Wei Deng, Haodong Jiang, Ruotong Li, Ming Hu, Bo Peng, Dapeng Wang
Read original paper ↗ ·Molecular Foundation Models for Predicting Self-Assembly in Aqueous Mixtures
Langmuir · 2026-03-04
Hao Liu, M. C. Ekosso, Avery Glagovich, Sarah Maurer, Joshua Schrier
Read original paper ↗ ·Unraveling the origin of circularly polarized luminescence by first-principles calculations
Science China Materials · 2026-03-17
Jiabin Chen, Wenkai Zhao, Li Zhang, Guankui Long, Yu‐Wu Zhong, Jiannian Yao
Read original paper ↗ ·Machine Learning Optimization of Laser Ablation in Liquid for the Green and Low-Cost Synthesis of Clean Gold Nanoparticles
Journal of the American Chemical Society · 2026-04-02
Runpeng Miao, Catherine Reffatto, Mattia Cattelan, Rafael Torres–Mendieta, Luca Menilli, Vincenzo Amendola
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 ↗ ·Structure–Optical Property Relationships in AMM′Q 3 Chalcogenides
Chemistry of Materials · 2026-06-10
Ayat Tassanov, Huiju Lee, Daniel W. Spainhour, Yi Xia, James M. Hodges
Read original paper ↗ ·Enhancing Generalization in Synthesizability Prediction of Structurally Dissimilar Materials
Journal of Chemical Information and Modeling · 2026-07-09
Seongmin Kim, S Kwon, Jiwoo Choi, Yousung Jung
Read original paper ↗ ·Machine learning approaches for electrocatalyst design in water splitting: a review for green hydrogen production
Frontiers in Chemistry · 2026-07-31
Vamsi Krishna Kudapa, Shoaib Mohd, Vijayakumar Sivasundar, Akanksha Mishra, Santosh Kumar Sahu, Diaa S. Metwally, Mohammed Aman
Read original paper ↗ ·Advances in automated microfluidic platforms with inline metrology and machine learning for the design, synthesis, and optimization of core–shell microstructures
Materials Today Chemistry · 2026-08-21
Vijila Chellappan, Keyu Chen, Brindha Ramasubramanian, Jiaming You, Sourav Mitra, G. Vinitha, Maciej Koperski
Read original paper ↗ ·Insights and opportunities from materials chemistry research at primarily undergraduate institutions in the U.S.
Communications Chemistry · 2026-09-21
Victoria Jang, Amnon G. Ortoll-Bloch
Read original paper ↗ ·From Phosphor Ceramics to Intelligent Light‐Conversion Materials: High‐Flux Luminescence, Glassy Composite Interface, and Machine‐Learning‐Guided Design
Advanced Materials · 2026-09-30
Lina Liu, Tao Pang, Lingwei Zeng, Daqin Chen
Read original paper ↗ ·