Papers citing Human- and machine-centred designs of molecules and materials for sustainability and decarbonization
A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation
Nature Communications · 2024-04-26
John Christopher Thomas, Wei Chen, Yihuang Xiong, Bradford A. Barker, Junze Zhou, Weiru Chen, Antonio Rossi, Nolan Kelly, Zhuohang Yu, Da Li Zhou, Shalini Kumari, Edward S. Barnard, Joshua A. Robinson, Mauricio Terrones, Adam M. Schwartzberg, D. Frank Ogletree, Eli Rotenberg, Marcus M. Noack, Sinéad M. Griffin, Archana Raja, David A. Strubbe, Gian‐Marco Rignanese, Alexander F. Weber‐Bargioni, Geoffroy Hautier
Read original paper ↗ ·Data-driven physics-informed descriptors of cation ordering in multicomponent perovskite oxides
Cell Reports Physical Science · 2024-04-30
Jiayu Peng, James R. Jr. Damewood, Rafael Gómez‐Bombarelli
Read original paper ↗ ·Roadmap on data-centric materials science
Modelling and Simulation in Materials Science and Engineering · 2024-05-17
Stefan Bauer, Peter Benner, Tristan Bereau, Volker Blüm, Mario Boley, Christian Carbogno, C. Richard A. Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Ádám Fekete, Lucas Foppa, Peter Fratzl, Christoph Freysoldt, Baptiste Gault, Luca M. Ghiringhelli, Sajal Kumar Giri, Anton Gladyshev, Pawan Goyal, Jason R. Hattrick-Simpers, Lara Kabalan, Petr Karpov, Mohammad Sarkari Khorrami, Christoph T. Koch, Sebastian Kokott, Thomas Kosch, Igor Kowalec, Kurt Kremer, Andreas Leitherer, Yue Li, Christian H. Liebscher, Andrew James Logsdail, Zhongwei Lu, Phuc Luong, Andreas Marek A, Florian Merz, Jaber Rezaei Mianroodi, Jörg Neugebauer, Zongrui Pei, Thomas A. R. Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan Michael Rost, James E. Saal, Ulf Saalmann, Kasturi Narasimha Sasidhar, Alaukik Saxena, Luigi Sbailò, Markus Scheidgen, Marcel Schloz, Daniel Francis Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, Rui Patrick Xian, Yiyu Y. Yao, Junqi Yin, Meng Zhao, Matthias Scheffler
Read original paper ↗ ·Designing semiconductor materials and devices in the post-Moore era by tackling computational challenges with data-driven strategies
Nature Computational Science · 2024-05-23
Jiahao Xie, Yansong Zhou, Muhammad Faizan, Zewei Li, Tianshu Li, Yuhao Fu, Xinjiang Wang, Lijun Zhang
Read original paper ↗ ·Systematic Exploration of a Multi-Promoter Catalyst Composition Space with Limited Experiments: Non-Oxidative Propane Dehydrogenation to Propylene
ACS Catalysis · 2024-05-29
Christian Künkel, Frederik Rüther, Frederic Felsen, Charles W. P. Pare, Aybike Terzi, Robert Baumgarten, Esteban Gioria, Raoul Naumann d’Alnoncourt, Christoph Scheurer, Frank Rosowski, Karsten Reuter
Read original paper ↗ ·Rise of machine learning potentials in heterogeneous catalysis: Developments, applications, and prospects
Chemical Engineering Journal · 2024-06-02
Seokhyun Choung, Wongyu Park, Jinuk Moon, Jeong Woo Han
Read original paper ↗ ·Temporally extended successor feature neural episodic control
Scientific Reports · 2024-07-02
Xianchao Zhu
Read original paper ↗ ·Active learning streamlines development of high performance catalysts for higher alcohol synthesis
Nature Communications · 2024-07-11
Manu Suvarna, Tangsheng Zou, Sok Ho Chong, Yuzhen Ge, Antonio José Martín, Javier Pérez‐Ramírez
Read original paper ↗ ·Virtual node graph neural network for full phonon prediction
Nature Computational Science · 2024-07-12
Ryotaro Okabe, Abhijatmedhi Chotrattanapituk, Artittaya Boonkird, Nina Andrejevic, Xiang Fu, Tommi Jaakkola, Qichen Song, Thanh Nguyen, Nathan C. Drucker, Sai Mu, Yao Wang, Bolin Liao, Yongqiang Q. Cheng, Mingda Li
Read original paper ↗ ·Accelerating electrocatalyst design for CO2 conversion through machine learning: Interpretable models and data-driven innovations
Nexus · 2024-07-18
Zijing Li, Yingchuan Zhang, Tao Zhou, Guangri Jia
Read original paper ↗ ·Engineering a Sustainable Future: Harnessing Automation, Robotics, and Artificial Intelligence with Self-Driving Laboratories
ACS Sustainable Chemistry & Engineering · 2024-08-06
Sina Sadeghi, Richard B. Canty, Nikolai Mukhin, Jinge Xu, Fernando Delgado‐Licona, Milad Abolhasani
Read original paper ↗ ·Designing membranes with specific binding sites for selective ion separations
Nature Water · 2024-08-08
Camille Violet, Akash Ball, Mohammad Heiranian, Luis Francisco Villalobos, Junwei Zhang, Betül Uralcan, Heather J. Kulik, Amir Haji‐Akbari, Menachem Elimelech
Read original paper ↗ ·Effective Screening Descriptors of Metal–Organic Framework-Supported Single-Atom Catalysts for Electrochemical CO 2 Reduction Reactions: A Computational Study
ACS Catalysis · 2024-08-14
Li-Hui Mou, Jiahui Du, Yanbo Li, Jun Jiang, Linjiang Chen
Read original paper ↗ ·Catalysis in the digital age: Unlocking the power of data with machine learning
Wiley Interdisciplinary Reviews Computational Molecular Science · 2024-09-01
Bokinala Moses Abraham, Mullapudi V. Jyothirmai, Priyanka Sinha, Francesc Viñes, Jayant Kumar Singh, Francesc Illas
Read original paper ↗ ·Digital manufacturing of perovskite materials and solar cells
Applied Energy · 2024-09-17
Zixuan Wang, Zijian Chen, Boyuan Wang, Chuang Zhi Wu, Chao Zhou, Peng Yang, Xinyu Zhang, Zongming Ni, Chi-yung Chung, Ching-chuen Chan, Jian Ming Yang, Haitao Zhao
Read original paper ↗ ·Tailoring Surface Electronic Structure of Spinel Co3O4 Oxide via Fe and Cu Substitution for Enhanced Oxygen Evolution Reaction
ACS Materials Letters · 2024-09-20
Mahmoud Gamal Ahmed, Ying Fan Tay, Mengyuan Zhang, Sing Yang Chiam, Lydia Helena Wong
Read original paper ↗ ·Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis
npj Computational Materials · 2024-10-19
Hoje Chun, Jaclyn R. Lunger, Jeung Ku Kang, Rafael Gómez‐Bombarelli, Byungchan Han
Read original paper ↗ ·Emerging computational and machine learning methodologies for proton-conducting oxides: materials discovery and fundamental understanding
Science and Technology of Advanced Materials · 2024-10-29
Susumu Fujii, Junji Hyodo, Kazuki Shitara, Akihide Kuwabara, Shusuke Kasamatsu, Yoshihiro Yamazaki
Read original paper ↗ ·Zero-Shot Discovery of High-Performance, Low-Cost Organic Battery Materials Using Machine Learning
Journal of the American Chemical Society · 2024-11-01
Jaehyun Park, Farshud Sorourifar, Madhav Reddy Muthyala, Abigail M. Houser, Madison R. Tuttle, Joel A. Paulson, Shiyu Zhang
Read original paper ↗ ·AI-driven 3D bioprinting for regenerative medicine: From bench to bedside
Bioactive Materials · 2024-11-23
Zhenrui Zhang, Xianhao Zhou, Yongcong Fang, Zhuo Xiong, Ting Zhang
Read original paper ↗ ·Advanced systems for enhanced CO 2 electroreduction
Chemical Society Reviews · 2024-12-04
Wenfu Xie, Bingkun Li, Lu Liu, Hao Li, Mingzhu Yue, Qingman Niu, Shuyu Liang, Xiaodong Shao, Hyoyoung Lee, Jin Yong Lee, Mingfei Shao, Qiang Wang, Dermot M. O'Hare, Hong He
Read original paper ↗ ·Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models
Digital Discovery · 2024-12-09
Daniel Schwalbe‐Koda, Nitish Govindarajan, Joel Basile Varley
Read original paper ↗ ·Deciphering Oxidation-Dominated Abnormal Rheology to Design Performance-Stable Liquid-Metal-Based Nanofluids for Transmission Applications
Langmuir · 2024-12-16
Jiajun Jiang, Shuaihang Pan, Robert G. Parker, Xian Meng, Tianlu Wang, Daotong Chen, Chunxia Lin, Xiaoming Cai, Jiajun Zhu, Changli Cai, Zhangyong Wu
Read original paper ↗ ·Machine Learning-Aided Inverse Design and Discovery of Novel Polymeric Materials for Membrane Separation
Environmental Science & Technology · 2024-12-16
Raghav Dangayach, Nohyeong Jeong, Elif Demirel, Niğmet Uzal, Victor Fung, Yongsheng Chen
Read original paper ↗ ·ML-Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales
ACS Catalysis · 2024-12-20
Patricia Poths, King C. Lai, Francesco Cannizzaro, Christoph Scheurer, Sebastian Matera, Karsten Reuter
Read original paper ↗ ·A Data-Driven Platform for Automated Characterization of Polymer Electrolytes
Matter · 2024-12-23
Michael A. Stolberg, Jeffrey Lopez, Sawyer D. Cawthern, Abraham Herzog‐Arbeitman, Ha-Kyung Kwon, Daniel Schweigert, Abraham Anapolosky, Brian D. Storey, Jeremiah A. Johnson, Yang Shao‐Horn
Read original paper ↗ ·A revolutionary paradigm in chemistry and materials science research: self-driving laboratories
Chemical Communications · 2025-01-01
Jiaxuan Qiu, Liwen Zhu, Zhe Feng, Zhongzhong Luo, Longlu Wang
Read original paper ↗ ·AI-driven advances in metal–organic frameworks: from data to design and applications
Chemical Communications · 2025-01-01
Yuhang Song, Jiakai Li, Dongzhi Chi, Zhengtao Xu, Jie Liu, Mingxi Chen, Ziyu Wang
Read original paper ↗ ·Beyond activity: from machine learning screening to stability decoding on the study of self-supported metal phosphides in alkaline hydrogen evolution reaction
Journal of Materials Chemistry A · 2025-01-01
Sha Bai, Chenjun Ning, Guihao Liu, Yanqi Xu, Zhaohui Wu, Yu-Fei Song
Read original paper ↗ ·Machine learning driven design of spiropyran photoswitches
Digital Discovery · 2025-01-01
Robert Strothmann, Mehran Amanpur, Tomáš Neveselý, Stefan Hecht, Karsten Reuter, Johannes T. Margraf
Read original paper ↗ ·Predicting the excited-state properties of crystalline organic semiconductors using GW+BSE and machine learning
Digital Discovery · 2025-01-01
Siyu Gao, Yiqun Luo, Xingyu Liu, Noa Marom
Read original paper ↗ ·In‐Depth Discussion on Electrocatalytic Barrier with Electron Structure of High‐Entropy Alloy Predicted by Transfer Learning and Neural Networks
Advanced Functional Materials · 2025-01-19
Chen Li, Rui Zhang, Peijie Ma, Kun Zheng
Read original paper ↗ ·Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis
Nature Catalysis · 2025-01-29
Christoph Scheurer, Karsten Reuter
Read original paper ↗ ·LUMI-lab: a Foundation Model-Driven Autonomous Platform Enabling Discovery of New Ionizable Lipid Designs for mRNA Delivery
bioRxiv (Cold Spring Harbor Laboratory) · 2025-02-16
Haotian Cui, Yue Xu, Kuan Pang, Gen Li, Fanglin Gong, Bo Wang, Bowen Li
Read original paper ↗ ·Modeling the impact of structure and coverage on the reactivity of realistic heterogeneous catalysts
Nature Chemical Engineering · 2025-02-17
Benjamin W. J. Chen, Manos Mavrikakis
Read original paper ↗ ·Electrocatalysts for Hydrogen Production – Catalyst Design Strategies Based on Crystal Structures of Multimetal Oxides
The Chemical Record · 2025-02-18
Yuuki Sugawara, Takeo Yamaguchi
Read original paper ↗ ·Interpretable physics-informed machine learning approaches to accelerate electrocatalyst development
Journal of Materials Informatics · 2025-02-26
Hao Wu, Mingxuan Chen, Hao Cheng, Tong Yang, Minggang Zeng, Ming Yang
Read original paper ↗ ·Data-Driven Search Algorithm for Discovery of Synthesizable Zeolitic Imidazolate Frameworks
JACS Au · 2025-03-07
Soochan Lee, Hyein Jeong, Sungyeop Jung, Yeong-Jin Kim, Eunchan Cho, Joohan Nam, David ChangMo Yang, Dong Yun Shin, Jung-Hoon Lee, Hyunchul Oh, Wonyoung Choe
Read original paper ↗ ·Artificial intelligence for advanced functional materials: exploring current and future directions
Journal of Physics Materials · 2025-03-19
Cristiano Malica, Kostya S. Novoselov, Amanda S Barnard, Sergei V. Kalinin, Steven R. Spurgeon, Karsten Reuter, M. Alducin, Volker L. Deringer, Gábor Cśanyi, Nicola Marzari, Shirong Huang, Gianaurelio Cuniberti, Qiushi Deng, Pablo Ordejón, Ivan Stuart Cole, Kamal Kumar Choudhary, Kedar Hippalgaonkar, Ruiming Zhu, O. Anatole von Lilienfeld, Mohamed Hibat-Allah, Juan Carrasquilla, Giulia Cisotto, Alberto Zancanaro, Wolfgang Wenzel, Andrea C. Ferrari, A. Ustyuzhanin, Stephan Roche
Read original paper ↗ ·Mechanistically Interpretable AI for Accelerated Energy Materials Design
Research Square · 2025-03-21
Meilin Liu, Xueyu Hu, Ke Liao, Yucun Zhou, Haoyu Li, Zheyu Luo, Nai Shi, Yong Ling Ding, Ning Wang, Weilin Zhang, Doyeub Kim, Chanho Kim, Yoojin Ahn, Nikhil Govindarajan, Zhijun Liu
Read original paper ↗ ·PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals
Scientific Data · 2025-04-23
Siyu Gao, Xingyu Liu, Yiqun Luo, Xiaopeng Wang, Kaiji Zhao, Vincent Chang, Bohdan Schatschneider, Noa Marom
Read original paper ↗ ·Empowering Generalist Material Intelligence with Large Language Models
Advanced Materials · 2025-05-12
Wenhao Yuan, Guangyao Chen, Zhilong Wang, Fengqi You
Read original paper ↗ ·Machine Learning Assisted Material Discovery: A Small Data Approach
Accounts of Materials Research · 2025-05-23
Qionghua Zhou, Xinyu Chen, Jinlan Wang
Read original paper ↗ ·Artificial Intelligence‐Driven Approaches in Semiconductor Research
Advanced Materials · 2025-06-19
Yanping Zheng, Hao Xu, Zhexin Li, Linlin Li, Yongchao Yu, Pengfei Jiang, Yanmeng Shi, Jing Zhang, Yuqing Huang, Qing Luo, Zheng Lou, Lili Wang
Read original paper ↗ ·Advancing our understanding of optoionic effects for the design of solar batteries: a theoretical perspective
Journal of Physics Materials · 2025-07-01
Matteo Rinaldi, Matthias Kick, Karsten Reuter, Christian Carbogno
Read original paper ↗ ·Material intelligence by the convergence of artificial intelligence and robotic platforms
Nexus · 2025-07-02
Xinyu Zhang, Zijian Chen, Feibei Chen, Billy Fanady, Boyuan Wang, Zongming Ni, Shumin Zhou, Junzhi Ye, Guanhua Chen, Jie Liu, Robert L. Z. Hoye, Xiaobo Li, Samantha Yu-ling Chong, Wei Feng, Chi-yung Chung, Ching-chuen Chan, Linjiang Chen, Han Hao, Alán Aspuru‐Guzik, Jun Jiang, Haitao Zhao
Read original paper ↗ ·Advanced Nanomedicines for Treating Refractory Inflammation-Related Diseases
Nano-Micro Letters · 2025-07-06
Xiuxiu Wang, Xinran Song, Wei Feng, Meiqi Chang, Jishun Yang, Yu Chen
Read original paper ↗ ·Toward data-driven predictive modeling of electrocatalyst stability and surface reconstruction
The Journal of Chemical Physics · 2025-07-28
Jiayu Peng
Read original paper ↗ ·Development of Highly Active Catalysts for Low-Temperature CO 2 Hydrogenation to Methanol Using a Machine Learning Approach
Journal of the American Chemical Society · 2025-08-12
Shirun Zhao, Shinya Mine, Gang Wang, Weiyang Zhang, Abdellah Ait El Fakir, Bin Yang, Zengwei Qin, Nazmul Hasan MD Dostagir, Koichi Matsushita, Ichigaku Takigawa, Ken‐ichi Shimizu, Takashi Toyao
Read original paper ↗ ·A Multi-Scale Graph Neural Network for the Prediction of Multi-Component Gas Adsorption
Engineering · 2025-08-20
Lujun Li, Haibin Yu
Read original paper ↗ ·