Papers citing Machine Learning in Materials Discovery: Confirmed Predictions and Their Underlying Approaches
Explorative prediction of novel superhard carbon allotropes with lager cell: Density functional theory-assisted deep learning
Diamond and Related Materials · 2024
Jiang-Tao Yang, Qingyang Fan, Ming Ye, Heng Liu
Read original paper ↗ ·Maximum a posteriori estimation for high-throughput peak fitting in X-ray photoelectron spectroscopy
Science and Technology of Advanced Materials Methods · 2024
Tarojiro Matsumura, Naoka Nagamura, Shotaro Akaho, Kenji Nagata, Yasunobu Ando
Read original paper ↗ ·Transfer learning enables the rapid design of single crystal superalloys with superior creep resistances at ultrahigh temperature
npj Computational Materials · 2024
Fan Yang, Wenyue Zhao, Yi Ru, Siyuan Lin, Jiapeng Huang, Boxuan Du, Yanling Pei, Shusuo Li, Shengkai Gong, Huibin Xu
Read original paper ↗ ·Predicting Emission Wavelengths in Benzobisoxazole-Based OLEDs with Gradient Boosted Ensemble Models
The Journal of Physical Chemistry A · 2024
Shambhavi Tannir, Yuning Pan, Nathaniel Josephs, Christopher Cunningham, Nathaniel Hendrick, Annie Beckett, James Halley McNeely, Aaron B. Beeler, Malika Jeffries‐EL, Eric D. Kolaczyk
Read original paper ↗ ·Crystal Composition Transformer: Self‐Learning Neural Language Model for Generative and Tinkering Design of Materials
Advanced Science · 2024
Lai Wei, Qinyang Li, Yuqi Song, Stanislav Stefanov, Rongzhi Dong, Nihang Fu, Edirisuriya M. Dilanga Siriwardane, Fanglin Chen, Jianjun Hu
Read original paper ↗ ·Machine Learning and Small Data-Guided Optimization of Silica Shell Morphology on Gold Nanorods
Chemistry of Materials · 2024
Akhlak U. Mahmood, Melanie M. Ghelardini, Joseph B. Tracy, Yaroslava G. Yingling
Read original paper ↗ ·Machine learning in materials research: Developments over the last decade and challenges for the future
Current Opinion in Solid State and Materials Science · 2024
Anubhav Jain
Read original paper ↗ ·Neural networks for prediction of swelling in austenitic steels irradiated by fast neutrons
Computational Materials Science · 2024
Pavel Yu. Korotaev, Alexey V. Yanilkin
Read original paper ↗ ·Accelerating material discovery with a threshold-driven hybrid acquisition policy-based Bayesian optimization
Manufacturing Letters · 2024
Ahmed Shoyeb Raihan, Hamed Khosravi, Srinjoy Das, Imtiaz Ahmed
Read original paper ↗ ·Machine Learning‐Enabled Nanoscale Phase Prediction in Engineered Poly(Vinylidene Fluoride)
Small · 2024
Anand Babu, B. Moses Abraham, Sudip Naskar, Spandan Ranpariya, Dipankar Mandal
Read original paper ↗ ·Accelerating spin Hall conductivity predictions via machine learning
Materials Genome Engineering Advances · 2024
Jinbin Zhao, Junwen Lai, Jiantao Wang, Yi‐Chi Zhang, Junlin Li, Xing‐Qiu Chen, Peitao Liu
Read original paper ↗ ·Analysis of the synergetic effect of process parameters of hydrogenated amorphous carbon deposition in plasma-enhanced chemical vapor deposition using machine learning
Diamond and Related Materials · 2024
Yusuke Ando, Hiroki Kondo, Takayoshi Tsutsumi, Kenji Ishikawa, Makoto Sekine, Masaru Hori
Read original paper ↗ ·Machine learning materials properties with accurate predictions, uncertainty estimates, domain guidance, and persistent online accessibility
Machine Learning Science and Technology · 2024
Ryan M. Jacobs, Lane E. Schultz, Aristana Scourtas, K. J. Schmidt, Owen Price-Skelly, Will Engler, Ian T Foster, Ben J. Blaiszik, Paul M. Voyles, Dane D. Morgan
Read original paper ↗ ·Kolmogorov–Arnold Network Made Learning Physics Laws Simple
The Journal of Physical Chemistry Letters · 2024
Yue Wu, Tianhao Su, Bingsheng Du, Shunbo Hu, Jie Xiong, Deng Pan
Read original paper ↗ ·Predicting homopolymer and copolymer solubility through machine learning
Digital Discovery · 2024
Christopher D Stubbs, Yeonjoon Kim, Ethan C. Quinn, Raúl Pérez‐Soto, Eugene Y.‐X. Chen, Seonah Kim
Read original paper ↗ ·Large Language Model for Automating the Analysis of Cryoprotectants
Journal of Chemical Information and Modeling · 2024
Mariia S. Ashikhmina, Artemii M. Zenkin, Anastasia O. Ivanova, Irina R. Pavlishina, Olga Yu. Orlova, Igor S. Pantiukhin, Екатерина Владимировна Скорб
Read original paper ↗ ·Accelerating materials discovery through active learning: Methods, challenges and opportunities
The Innovation Informatics · 2025
Yujie Ma, Yang Gao, Ludi Wang, Ming Chen, Wenjuan Cui, Bin Wang, Yi Du
Read original paper ↗ ·Algorithmic Steering Without Consent: Control Asymmetries in AI-Directed Materials Exploration
Journal of Computational and Data-Driven Materials Engineering · 2025
Ahmed Mansour, Omar Saeed, Lina Hassan
Read original paper ↗ ·Explainable ensemble learning to predict anisotropic nanomaterial band gap using atomic-scale structural descriptors
Materials Chemistry Frontiers · 2025
Ziqi Wang, Kenry Kenry
Read original paper ↗ ·Many-body physics and machine learning enabled discovery of promising solar materials
RSC Advances · 2025
Tathagata Biswas, Adway Gupta, Arunima K. Singh
Read original paper ↗ ·The Problem of Unbounded Search Spaces in Conceptual Materials Discovery
Journal of Artificial Intelligence for Materials Science · 2025
Peter Novak, Jana Svoboda
Read original paper ↗ ·Application of machine learning in adsorption energy storage using metal organic frameworks: A review
Journal of Energy Storage · 2025
Nokubonga P. Makhanya, Michael Kumi, Charles Mbohwa, Bilainu Obozokhai Oboirien
Read original paper ↗ ·Advanced theoretical modeling methodologies for electrocatalyst design in sustainable energy conversion
Applied Physics Reviews · 2025
Tianyi Wang, Qilong Wu, Yun Han, Zhongyuan Guo, Jun Chen, Chuangwei Liu
Read original paper ↗ ·Multimodal foundation models for material property prediction and discovery
Newton · 2025
Viggo Moro, Charlotte Loh, Rumen Dangovski, Ali Ghorashi, Andrew Ma, Zhuo Chen, Samuel Kim, Peter Y. Lu, Thomas Christensen, Marin Soljacic A
Read original paper ↗ ·Machine Learning-Based Computational Design Methods for High-Entropy Alloys
High Entropy Alloys & Materials · 2025
Yan Ming Zhao, J. Y. Zhang, Peter Kaehuei Liaw, Tao Yang
Read original paper ↗ ·An interpretable and reliable framework for alloy discovery in thermomechanical processing
Materials Today Communications · 2025
Sushant Sinha, Xiaoping Ma, Kashif Rehman, Narges Armanfard, Stephen Yue
Read original paper ↗ ·Applications of density functional theory and machine learning in nanomaterials: A review
Next Materials · 2025
Nangamso Nathaniel Nyangiwe
Read original paper ↗ ·Rapid Discovery of Graphene Nanoflakes with Desired Absorption Spectra Using DFT and Bayesian Optimization with Neural Network Kernel
The Journal of Physical Chemistry A · 2025
Şener Özönder, Hatice Kübra KÜÇÜKKARTAL
Read original paper ↗ ·A review on the radial distribution function: Insights into molecular structure, intermolecular interactions, and thermodynamic properties
Journal of Molecular Liquids · 2025
Elaheh Kafshdare Goharshadi
Read original paper ↗ ·Enabling extrapolation of Young’s modulus of CaO-Al2O3-SiO2 ternary glasses by topology-informed machine learning
Journal of Non-Crystalline Solids · 2025
Kai Yang, Yu Jin Song, Yuhai Li, Morten M. Smedskjær, Mathieu Bauchy, Fabian Rosner
Read original paper ↗ ·Artificial Intelligence in Computational and Materials Chemistry: Prospects and Limitations
Chemistry Africa · 2025
David B. Olawade, Oluwaseun Fapohunda, Sunday Oluwadamilola Usman, Abiola D. Akintayo, Ayokunle Olalekan Ige, Yemi Adekola Adekunle, Adedapo Oluwasanu Adeola
Read original paper ↗ ·Artificial intelligence in materials science and engineering: Current landscape, key challenges, and future trajectories
Composite Structures · 2025
Iman Peivaste, Salim Belouettar, Francesco Mercuri, Nicholas Fantuzzi, Hamidreza Dehghani, Razie Izadi, Halliru Ibrahim, Jakub Lengiewicz, Mael Belouettar-Mathis, Kouider Bendine, Ahmed Makradi, Martin Horsch, Peter Klein, M. Hachemi, Heinz A. Preisig, Yacine Rezgui, Natalia Konchakova, Ali Daouadji
Read original paper ↗ ·Integrating AI into OLED material design: a comprehensive review of computational frameworks, challenges, and opportunities
中国科学通报：英文版 · 2025
Yiming Shi, Ming Sun, Haochen Shi, Zhiqin Liang, Bo Qiao, Suling Zhao, Xuemei Pu, Dandan Song
Read original paper ↗ ·Machine learning-guided optimization of Nb2CTx MXene preparation modified with tetrabutylammonium hydroxide: comprehensive structural characterization and enhanced performance analysis
Separation and Purification Technology · 2025
Wei Wang, Wei Wang, Mingrong Lu, Futian Wei, Shuju Fang, Guizhen Li, Xuewen Tan, Yi Tang, Yi Tang
Read original paper ↗ ·Multiscale structure-mechanical property relationship and data-driven design of ultra-high temperature ceramics: A review
Extreme Mechanics Letters · 2025
Xiaoqian Gao, Li Chen, Runkai Liu, Jing Wan, Huasong Qin, Yilun Liu
Read original paper ↗ ·Chat-rgie: precision extraction of rice germplasm data using large language models and prompt engineering
Journal Of Big Data · 2025
Yijin Wei, Jingchao Fan
Read original paper ↗ ·Explainable Recommendation Engines to Predict Complex Intermetallics: Synthesis and Characterization of Gd10RuCd3, a Neutron Absorption Material
Journal of the American Chemical Society · 2025
Brook Xhabrahimi, Emil I. Jaffal, Danila Shiryaev, Nikhil Kumar Barua, Madison Donohoe, Natalia Pozdnyakova, Mariam Ismail, Balaranjan Selvaratnam, Ehsan Niknam, Holger Kleinke, Anton O. Oliynyk
Read original paper ↗ ·SIGD: symmetry and interface guided diffusion architectures for inverse design engineering of 2D semiconductor materials
Machine Learning Science and Technology · 2025
Yaofo Chen, Qing An, Weihua Yang, Zhongyuan Lai, Yu‐Hua Wen, Tundong Liu
Read original paper ↗ ·Machine Learning Force Field Accelerated Prediction of Low Lattice Thermal Conductivity in Strained WS 2 Monolayer
ACS Applied Energy Materials · 2025
Zarna D. Ponkiya, Thanasee Thanasarnsurapong, Adisak Boonchun, Prafulla Kumar Jha
Read original paper ↗ ·Materials discovery through interpretation: An application to proton-conducting oxides
Solid State Ionics · 2025
Yoshihiro Yamazaki, Kota Tsujikawa, Junji Hyodo, Susumu Fujii
Read original paper ↗ ·A deep recurrent learning framework for predicting saturation magnetic flux density in Fe-based metallic glasses
Journal of Non-Crystalline Solids · 2025
Yi-Cheng Wu, Lei Yan, Chen-Bo Ma, Peng-Shuai Gao, Dong-Peng Wang
Read original paper ↗ ·Extrapolative prediction of polymer properties using physics-informed hierarchical descriptors
Applied Physics Letters · 2025
Hiroto Yokoyama, Takahiro Umemoto, Akiko Kumada, Masahiro Sato
Read original paper ↗ ·The Predictive Power of Chemical Bonding Analysis in Materials: A Perspective on Optoelectronic Properties
Journal of the American Chemical Society · 2025
Gabriele Saleh, Liberato Manna
Read original paper ↗ ·Inverse design of high-performance glasses through an encoder-decoder machine learning approach toward materials discovery: Application to oxynitride glasses
Acta Materialia · 2025
Alexis Duval, Éric Robin, Patrick Houizot, Tanguy Rouxel
Read original paper ↗ ·A Curated Dataset of Tensile Properties for Cantor-Type Alloys
SSRN Electronic Journal · 2026
kailai tian
Read original paper ↗ ·Clever materials: when models identify good materials for the wrong reasons
Faraday Discussions · 2026
Kevin Maik Jablonka
Read original paper ↗ ·Data-driven exploration of AB 2 X 4 (X = O, S, Se, Te) spinel chemical space
Digital Discovery · 2026
Panyalak Detrattanawichai, Zhenzhu Li, Hyunsoo Park, Kinga O. Mastej, Aron Walsh
Read original paper ↗ ·Evaluating large language models for inverse semiconductor design
Digital Discovery · 2026
Muhammed Nur Talha Kilic, Daniel Wines, Kamal Kumar Choudhary, Vishu Gupta, Youjia Li, Sayak Chakrabarty, Wei‐keng Liao, Choudhary Alok, Ankit Agrawal
Read original paper ↗ ·Machine Learning in Materials Science: Current Challenges and Future Outlook
Springer eBooks · 2026
Amit Bhaskar, Pankaj Yadav, Brihaspati Singh, Saurabh Kumar Singh, Sunil Singh Rana
Read original paper ↗ ·Scientific Claims Under Distribution Shift: A Conceptual Theory for Robust Materials AI Inference
Journal of Artificial Intelligence for Materials Science · 2026
Lucas Meyer, Anna Schmid, Stefan Braun
Read original paper ↗ ·