[HTML][HTML] Predicting the Hall-Petch slope of magnesium alloys by machine learning

B Guan, C Chen, Y Xin, J Xu, B Feng, X Huang… - Journal of Magnesium …, 2023 - Elsevier
Hall-Petch slope (k) is an important material parameter, while there is a great challenge to
accurately predict the k value of magnesium alloys due to a high dependence of k on the …

[HTML][HTML] Rapidly predicting Kohn–Sham total energy using data-centric AI

H Kurban, M Kurban, MM Dalkilic - Scientific Reports, 2022 - nature.com
Predicting material properties by solving the Kohn-Sham (KS) equation, which is the basis of
modern computational approaches to electronic structures, has provided significant …

An interpretable hybrid machine learning prediction of dielectric constant of alkali halide crystals

J Deng, G Jia - Chemical Physics, 2022 - Elsevier
Exploring the data-driven prediction strategy of physical and chemical properties is attractive
for the rational design of crystal dielectrics with target characteristics, especially for the …

Building Machine Learning systems for multi-atoms structures: CH3NH3PbI3 perovskite nanoparticles

H Kurban, M Kurban - Computational Materials Science, 2021 - Elsevier
In this study, we built a variety of Machine Learning (ML) systems over 23 different sizes of
CH 3 NH 3 PbI 3 perovskite nanoparticles (NPs) to predict the atoms in the NPs from their …

Electronic properties of graphene nanoribbons with Stone-Wales defects using the tight-binding method

MW Chuan, SZ Lok, A Hamzah, NE Alias… - Advances in nano …, 2023 - koreascience.kr
Driven by the scaling down of transistor node technology, graphene became of interest to
many researchers following the success of its fabrication as graphene nanoribbons (GNRs) …

Deep learning-driven QSPR models for accurate properties estimation in organic solar cells using extended connectivity fingerprints

M Elkabous, A Karzazi, Y Karzazi - Computational Materials Science, 2024 - Elsevier
Bulk heterojunction solar cell (BHJ) materials represent a promising avenue for enhancing
environmental stability and practicality in solar cell technology. However, the vast array of …

Machine Learning meets Kepler: Inverting Kepler's Equation for All vs All Conjunction Analysis

KTJ Otto, S Burgis, K Kersting… - Machine Learning …, 2024 - iopscience.iop.org
The number of satellites in orbit around Earth is increasing rapidly, with the risk of collision
rising accordingly. Trends of the global population of satellites need to be analyzed to test …

[引用][C] Machine Learning-Based Approaches in Nanoparticle Catalysis

GV Huerta, K Hisama, Y Nanba, M Koyama - 2024 - Elsevier