Deep dive into machine learning density functional theory for materials science and chemistry

L Fiedler, K Shah, M Bussmann, A Cangi - Physical Review Materials, 2022 - APS
With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

Digital twin: Values, challenges and enablers from a modeling perspective

A Rasheed, O San, T Kvamsdal - IEEE access, 2020 - ieeexplore.ieee.org
Digital twin can be defined as a virtual representation of a physical asset enabled through
data and simulators for real-time prediction, optimization, monitoring, controlling, and …

Mg3 (Sb, Bi) 2-based materials and devices rivaling bismuth telluride for thermoelectric power generation and cooling

S Bano, R Chetty, J Babu, T Mori - Device, 2024 - cell.com
Summary Mg 3 (Sb, Bi) 2-based compounds have recently attracted much attention
regarding possible technological implementation due to their high thermoelectric (TE) …

Digital twin: Values, challenges and enablers

A Rasheed, O San, T Kvamsdal - arXiv preprint arXiv:1910.01719, 2019 - arxiv.org
A digital twin can be defined as an adaptive model of a complex physical system. Recent
advances in computational pipelines, multiphysics solvers, artificial intelligence, big data …

Data-driven enhancement of ZT in SnSe-based thermoelectric systems

YL Lee, H Lee, T Kim, S Byun, YK Lee… - Journal of the …, 2022 - ACS Publications
Doping and alloying are fundamental strategies to improve the thermoelectric performance
of bare materials. However, identifying outstanding elements and compositions for the …

Review on nanofluids and machine learning applications for thermoelectric energy conversion in renewable energy systems

D Okulu, F Selimefendigil, HF Öztop - Engineering Analysis with Boundary …, 2022 - Elsevier
This review is about applications of nanofluids technology and different machine learning
algorithms on the potential improvement of system performance and computational …

Predicting thermoelectric transport properties from composition with attention-based deep learning

LM Antunes, KT Butler… - … Learning: Science and …, 2023 - iopscience.iop.org
Thermoelectric materials can be used to construct devices which recycle waste heat into
electricity. However, the best known thermoelectrics are based on rare, expensive or even …

[HTML][HTML] Data-driven thermoelectric modeling: Current challenges and prospects

MT Mbaye, SK Pradhan, M Bahoura - Journal of Applied Physics, 2021 - pubs.aip.org
Recent advancements in computing technologies coupled with the need to make sense of
large amounts of raw data have renewed much interest in data-driven materials design and …

Towards tailored thermoelectric materials: An artificial intelligence-powered approach to material design

SAH Khorasani, E Borhani, M Yousefieh… - Physica B: Condensed …, 2024 - Elsevier
The pursuit of novel thermoelectric (TE) materials with exceptional properties stands as a
critical frontier in material science. This transformative endeavor demands a paradigm shift …

Accelerated discovery of thermoelectric materials using machine learning

R Juneja, AK Singh - Artificial Intelligence for Materials Science, 2021 - Springer
Optimized electronic and thermal transport properties are the key requirements for the
discovery of efficient thermoelectric materials. Owing to the complex interdependence …