Machine Learning in Materials Science

120 works

Effectiveness of ab initio molecular dynamics in simulating EXAFS spectra from layered systems
F. D’Acapito, M. A. Rehman
ArticleChalcogenide Semiconductor Thin FilmsJournal of Synchrotron Radiation20240 citations
ABI
Computerized Molecular Docking for the Computational Binding Efficiency of PET Radiotracers:A Comprehensive Workflow
Abraham P. Lee, Thomas Werner, Abass Alavi +2
ArticleComputational Drug Discovery MethodsUniversity of Southern Denmark Research Portal (University of Southern Denmark)20240 citations
ABI
The Application of Artificial Intelligence and Machine Learning Technologies in Materials Science
Akbarjon Baymirzaev, Begijon Tojiboev, Abdujalol Bektemirov +3
ArticleMachine Learning in Materials Science20240 citations
ABI
Direct Coupling Analysis and the Attention Mechanism
F. Caredda, Andrea Pagnani
PreprintNeural dynamics and brain functionResearch Square20240 citations
ABI
TabNet and TabTransformer: Novel Deep Learning Models for Chemical Toxicity Prediction in Comparison With Machine Learning
Firas Mahmood Mustafa, Ali Fawzi Al‐Hussainy, Hardik Doshi +10
ArticleComputational Drug Discovery MethodsJournal of Applied Toxicology20250 citations
ABI
How crystallization additives govern halide perovskite grain growth
Timo Maschwitz, Lena Merten, Feray Ünlü +38
ArticlePerovskite Materials and ApplicationsNature Communications20250 citations
ABI
Computational exploration of transition metal mononitrides (MN: HfN, NbN, TaN, VN, and ZrN) anchored fullerenes (MN@C60) as electrocatalysts for hydrogen evolution reaction
Chou‐Yi Hsu, Ali B.M. Ali, Zainab Jamal Hamooda +7
ArticleMachine Learning in Materials ScienceInternational Journal of Hydrogen Energy20250 citations
ABI
Phospholipid-Bioinspired Hydrogen-Bonded Organic Frameworks for Ultrahigh Proton Conductivity
Dongbo Liu, Xiaomin Li, Jingjing Liu +3
ArticleMetal-Organic Frameworks: Synthesis and ApplicationsACS Sustainable Chemistry & Engineering20250 citations
ABI
Exploring transition metal-based electrocatalysts for carbon dioxide reduction: Towards enhanced product
Narinderjit Singh Sawaran Singh, Maher Ali Rusho, Akmal Abilkasimov +8
ArticleCO2 Reduction Techniques and CatalystsChemical Physics Letters20250 citations
ABI
Accelerating proton-supplying via customizing diatomic sites for boosted electrochemical CO2 reduction activity
Jiahui Hua, Di Shen, Zhongliao Wang +6
ArticleCO2 Reduction Techniques and CatalystsNano Energy20250 citations
ABI
T CrA has a companion
J. Varga, A. Matter, F. Millour +21
ArticleGeochemistry and Geologic MappingAstronomy and Astrophysics20250 citations
ABI
Engineering Pore Chemistry and Environment in Robust Metal–Organic Frameworks for One-Step C2H4 Purification from Ternary Mixtures
Xue Wang, Jiacheng Li, Tao Zhao +2
ArticleMetal-Organic Frameworks: Synthesis and ApplicationsInorganic Chemistry20250 citations
ABI
Synthesizable Two-Dimensional Haeckelites with Auxetic Behavior and Multifunctional Properties: A Computational Study Integrating Machine Learning Interatomic Potentials
Ehsan Alibagheri, Mohammad Khazaei, Bassam Rabihavi +3
ArticleMachine Learning in Materials ScienceACS Materials Letters20250 citations
ABI
Advanced hybrid evaluation of water treatment using porous materials for adsorption separation via machine learning and mechanistic models
Pan Zhang, Usama S. Altimari, Krunal Vaghela +8
ArticleHydrological Forecasting Using AICase Studies in Thermal Engineering20250 citations
ABI
Accurate classification of materials with elEmBERT: Element embeddings for chemical benchmarks
Shokirbek Shermukhamedov, Dilorom Mamurjonova, Michael Probst
ArticleMachine Learning in Materials ScienceAPL Machine Learning20250 citations
ABI
Fabrication process analysis on Sb2(S Se1-)3-based material properties and solar cell performance via machine learning
A. Olimov, T. M. Razykov, К. M. Kuchkarov +4
ArticleChalcogenide Semiconductor Thin FilmsThin Solid Films20250 citations
ABI
Exploring the physical features through computational understanding of ternary oxide perovskite BJO3(J=CrandMn) crystals using the TB-mBJ method
Fekhra Hedhili, Hukam Khan, Sattam Al Otaibi +7
ArticleX-ray Diffraction in CrystallographyInternational Journal of Modern Physics B20250 citations
ABI
Express Analysis of the Structural and Electronic Properties of Nanomaterials Using Big Data, Large Language Models and Generative Artificial Intelligence
N. A. Shymanski, А. В. Баглов, Kh. B. Musaev +2
ArticleMachine Learning in Materials ScienceРепозиторий БГУИР (BSUIR Repository)20250 citations
ABI
Assessing a B12C12 nanocage for the pyrazinamide drug adsorption along with DFT insights for providing drug up-take platforms
Chou‐Yi Hsu, Hadil Faris Alotaibi, Shahad Mohammed Dhiaa Younis +3
ArticleBoron and Carbon Nanomaterials ResearchJournal of the Indian Chemical Society20250 citations
ABI
Dynamic Surface Reconstruction in Machine-Learning-Predicted Cu 3 MoP Governs Selective CO Electroreduction to C 2 + Products
Hafiz Ghulam Abbas, Jae Ryang Hahn
ArticleCO2 Reduction Techniques and CatalystsThe Journal of Physical Chemistry C20250 citations
ABI
Quantum Style Transfer for Creative Image Synthesis
V. Diana Earshia, S. Jyothirmaye, Barno Matchanova +3
ArticleQuantum Computing Algorithms and Architecture20250 citations
ABI
Autonomous AI pipelines for high-throughput optical material screening
Nodira Rustamova, Mamura Khakimova, Maftuna Islamova +3
ArticleMachine Learning in Materials Science20250 citations
ABI
AI-driven discovery of high-efficiency perovskite-organic hybrid materials for next-generation photovoltaics
Sherzod Korabayev, Abrorjon Homidjonov, Kh. G. Soloev +2
ArticleMachine Learning in Materials Science20250 citations
ABI
Multiscale simulation frameworks for light-matter interaction in AI-designed materials
Iroda Ilkhamova, Abutolib Sobirjonov, Gulnora Ernazarova +3
ArticleMachine Learning in Materials Science20250 citations
ABI
Harnessing artificial intelligence for the design and discovery of next-generation optical materials
Sokhiba Inoyatova, Sitora Shoislomova, Shokhida Raupova +2
ArticleMachine Learning in Materials Science20250 citations
ABI

Machine Learning in Materials Science

Effectiveness of <i>ab initio</i> molecular dynamics in simulating EXAFS spectra from layered systems

Computerized Molecular Docking for the Computational Binding Efficiency of PET Radiotracers:A Comprehensive Workflow

The Application of Artificial Intelligence and Machine Learning Technologies in Materials Science

Direct Coupling Analysis and the Attention Mechanism

TabNet and TabTransformer: Novel Deep Learning Models for Chemical Toxicity Prediction in Comparison With Machine Learning

How crystallization additives govern halide perovskite grain growth

Computational exploration of transition metal mononitrides (MN: HfN, NbN, TaN, VN, and ZrN) anchored fullerenes (MN@C60) as electrocatalysts for hydrogen evolution reaction

Phospholipid-Bioinspired Hydrogen-Bonded Organic Frameworks for Ultrahigh Proton Conductivity

Exploring transition metal-based electrocatalysts for carbon dioxide reduction: Towards enhanced product

Accelerating proton-supplying via customizing diatomic sites for boosted electrochemical CO2 reduction activity

T CrA has a companion

Engineering Pore Chemistry and Environment in Robust Metal–Organic Frameworks for One-Step C<sub>2</sub>H<sub>4</sub> Purification from Ternary Mixtures

Synthesizable Two-Dimensional Haeckelites with Auxetic Behavior and Multifunctional Properties: A Computational Study Integrating Machine Learning Interatomic Potentials

Advanced hybrid evaluation of water treatment using porous materials for adsorption separation via machine learning and mechanistic models

Accurate classification of materials with elEmBERT: Element embeddings for chemical benchmarks

Fabrication process analysis on Sb2(S Se1-)3-based material properties and solar cell performance via machine learning

Exploring the physical features through computational understanding of ternary oxide perovskite BJO3(J=CrandMn) crystals using the TB-mBJ method

Express Analysis of the Structural and Electronic Properties of Nanomaterials Using Big Data, Large Language Models and Generative Artificial Intelligence

Assessing a B12C12 nanocage for the pyrazinamide drug adsorption along with DFT insights for providing drug up-take platforms

Dynamic Surface Reconstruction in Machine-Learning-Predicted Cu <sub>3</sub> MoP Governs Selective CO Electroreduction to C <sub>2</sub> <sup>+</sup> Products

Quantum Style Transfer for Creative Image Synthesis

Autonomous AI pipelines for high-throughput optical material screening

AI-driven discovery of high-efficiency perovskite-organic hybrid materials for next-generation photovoltaics

Multiscale simulation frameworks for light-matter interaction in AI-designed materials

Harnessing artificial intelligence for the design and discovery of next-generation optical materials