Machine Learning in Materials Science

Работ: 120

Effectiveness of ab initio molecular dynamics in simulating EXAFS spectra from layered systems
F. D’Acapito, M. A. Rehman
СтатьяChalcogenide Semiconductor Thin FilmsJournal of Synchrotron Radiation2024Цитирований: 0
ABI
Computerized Molecular Docking for the Computational Binding Efficiency of PET Radiotracers:A Comprehensive Workflow
Abraham P. Lee, Thomas Werner, Abass Alavi +2
СтатьяComputational Drug Discovery MethodsUniversity of Southern Denmark Research Portal (University of Southern Denmark)2024Цитирований: 0
ABI
The Application of Artificial Intelligence and Machine Learning Technologies in Materials Science
Akbarjon Baymirzaev, Begijon Tojiboev, Abdujalol Bektemirov +3
СтатьяMachine Learning in Materials Science2024Цитирований: 0
ABI
Direct Coupling Analysis and the Attention Mechanism
F. Caredda, Andrea Pagnani
ПрепринтNeural dynamics and brain functionResearch Square2024Цитирований: 0
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
СтатьяComputational Drug Discovery MethodsJournal of Applied Toxicology2025Цитирований: 0
ABI
How crystallization additives govern halide perovskite grain growth
Timo Maschwitz, Lena Merten, Feray Ünlü +38
СтатьяPerovskite Materials and ApplicationsNature Communications2025Цитирований: 0
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
СтатьяMachine Learning in Materials ScienceInternational Journal of Hydrogen Energy2025Цитирований: 0
ABI
Phospholipid-Bioinspired Hydrogen-Bonded Organic Frameworks for Ultrahigh Proton Conductivity
Dongbo Liu, Xiaomin Li, Jingjing Liu +3
СтатьяMetal-Organic Frameworks: Synthesis and ApplicationsACS Sustainable Chemistry & Engineering2025Цитирований: 0
ABI
Exploring transition metal-based electrocatalysts for carbon dioxide reduction: Towards enhanced product
Narinderjit Singh Sawaran Singh, Maher Ali Rusho, Akmal Abilkasimov +8
СтатьяCO2 Reduction Techniques and CatalystsChemical Physics Letters2025Цитирований: 0
ABI
Accelerating proton-supplying via customizing diatomic sites for boosted electrochemical CO2 reduction activity
Jiahui Hua, Di Shen, Zhongliao Wang +6
СтатьяCO2 Reduction Techniques and CatalystsNano Energy2025Цитирований: 0
ABI
T CrA has a companion
J. Varga, A. Matter, F. Millour +21
СтатьяGeochemistry and Geologic MappingAstronomy and Astrophysics2025Цитирований: 0
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
СтатьяMetal-Organic Frameworks: Synthesis and ApplicationsInorganic Chemistry2025Цитирований: 0
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
СтатьяMachine Learning in Materials ScienceACS Materials Letters2025Цитирований: 0
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
СтатьяHydrological Forecasting Using AICase Studies in Thermal Engineering2025Цитирований: 0
ABI
Accurate classification of materials with elEmBERT: Element embeddings for chemical benchmarks
Shokirbek Shermukhamedov, Dilorom Mamurjonova, Michael Probst
СтатьяMachine Learning in Materials ScienceAPL Machine Learning2025Цитирований: 0
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
СтатьяChalcogenide Semiconductor Thin FilmsThin Solid Films2025Цитирований: 0
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
СтатьяX-ray Diffraction in CrystallographyInternational Journal of Modern Physics B2025Цитирований: 0
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
СтатьяMachine Learning in Materials ScienceРепозиторий БГУИР (BSUIR Repository)2025Цитирований: 0
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
СтатьяBoron and Carbon Nanomaterials ResearchJournal of the Indian Chemical Society2025Цитирований: 0
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
СтатьяCO2 Reduction Techniques and CatalystsThe Journal of Physical Chemistry C2025Цитирований: 0
ABI
Quantum Style Transfer for Creative Image Synthesis
V. Diana Earshia, S. Jyothirmaye, Barno Matchanova +3
СтатьяQuantum Computing Algorithms and Architecture2025Цитирований: 0
ABI
Autonomous AI pipelines for high-throughput optical material screening
Nodira Rustamova, Mamura Khakimova, Maftuna Islamova +3
СтатьяMachine Learning in Materials Science2025Цитирований: 0
ABI
AI-driven discovery of high-efficiency perovskite-organic hybrid materials for next-generation photovoltaics
Sherzod Korabayev, Abrorjon Homidjonov, Kh. G. Soloev +2
СтатьяMachine Learning in Materials Science2025Цитирований: 0
ABI
Multiscale simulation frameworks for light-matter interaction in AI-designed materials
Iroda Ilkhamova, Abutolib Sobirjonov, Gulnora Ernazarova +3
СтатьяMachine Learning in Materials Science2025Цитирований: 0
ABI
Harnessing artificial intelligence for the design and discovery of next-generation optical materials
Sokhiba Inoyatova, Sitora Shoislomova, Shokhida Raupova +2
СтатьяMachine Learning in Materials Science2025Цитирований: 0
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