Dynamic Classification for Materials-Informatics: Mining the Solar Cell Space.
Sign Up to like & getrecommendations! Published in 2020 at "Molecular informatics"
DOI: 10.1002/minf.202000173
Abstract: The ever-growing data acquisition speed represents a challenge for data analysis in materials sciences in general and the field of solar cells in particular. This is because many unsupervised and supervised learning algorithms require model… read more here.
Keywords: classification materials; space; dynamic classification; materials informatics ... See more keywords
Superconductor Discovery in the Emerging Paradigm of Materials Informatics
Sign Up to like & getrecommendations! Published in 2024 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.4c01757
Abstract: The last two decades have witnessed a tremendous number of computational predictions of hydride-based (phonon-mediated) superconductors, mostly at extremely high pressures, i.e., hundreds of GPa. These discoveries were heavily driven by Migdal-\'{E}liashberg theory (and its… read more here.
Keywords: emerging paradigm; discovery emerging; materials informatics; superconductor discovery ... See more keywords
Resampling Techniques for Materials Informatics: Limitations in Crystal Point Groups Classification
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00666
Abstract: Imbalanced data sets in materials informatics are pervasive and pose a challenge to the development of classification models. This work investigates crystal point group prediction as an example of an imbalanced classification problem in materials… read more here.
Keywords: materials informatics; techniques materials; resampling techniques; crystal point ... See more keywords
Materials informatics for the screening of multi-principal elements and high-entropy alloys
Sign Up to like & getrecommendations! Published in 2019 at "Nature Communications"
DOI: 10.1038/s41467-019-10533-1
Abstract: The field of multi-principal element or (single-phase) high-entropy (HE) alloys has recently seen exponential growth as these systems represent a paradigm shift in alloy development, in some cases exhibiting unexpected structures and superior mechanical properties.… read more here.
Keywords: entropy alloys; materials informatics; high entropy; multi principal ... See more keywords
Systematic searches for new inorganic materials assisted by materials informatics
Sign Up to like & getrecommendations! Published in 2024 at "Science and Technology of Advanced Materials"
DOI: 10.1080/14686996.2024.2428154
Abstract: ABSTRACT We introduce our proprietary Materials Informatics (MI) technologies and our chemistry-oriented methodology for exploring new inorganic functional materials. Using machine learning on crystal structure databases, we developed ‘Element Reactivity Maps’ that displays the presence… read more here.
Keywords: chemistry; new inorganic; inorganic materials; systematic searches ... See more keywords
Materials informatics based on evolutionary algorithms: Application to search for superconducting hydrogen compounds
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.100.174506
Abstract: We present materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programming. This method consists of four stages: (i) search for stable crystal structures of… read more here.
Keywords: superconducting hydrogen; materials informatics; hydrogen; hydrogen compounds ... See more keywords
A framework for materials informatics education through workshops
Sign Up to like & getrecommendations! Published in 2023 at "Mrs Bulletin"
DOI: 10.1557/s43577-023-00531-6
Abstract: Abstract The burgeoning field of materials informatics necessitates a focus on educating the next generation of materials scientists in the concepts of data science, artificial intelligence (AI), and machine learning (ML). In addition to incorporating… read more here.
Keywords: materials informatics; framework materials; informatics education; education workshops ... See more keywords