Expanding the Applicability Domain of Machine Learning Model for Advancements in Electrochemical Material Discovery
Abstract: Machine learning has gained considerable attention in the material science domain and helped discover advanced materials for electrochemical applications. Numerous studies have demonstrated its potential to reduce the resources required for material screening. However, a significant proportion of these studies have adopted a supervised learning approach, which entails the laborious task of constructing random training databases and does not always ensure the model‘s reliability while screening unseen materials. Herein, we evaluate the limitations of supervised machine learning from the perspective of the applicability domain. The applicability domain of a model is the region in chemical space where the structure‐property relationship is covered by the training set so that the model can give reliable predictions. We review methods that have been developed to overcome such limitations, such as the active learning framework and self‐supervised learning.
- Location
-
Deutsche Nationalbibliothek Frankfurt am Main
- Extent
-
Online-Ressource
- Language
-
Englisch
- Bibliographic citation
-
Expanding the Applicability Domain of Machine Learning Model for Advancements in Electrochemical Material Discovery ; day:09 ; month:02 ; year:2024 ; extent:12
ChemElectroChem ; (09.02.2024) (gesamt 12)
- Creator
-
Boonpalit, Kajjana
Kinchagawat, Jiramet
Namuangruk, Supawadee
- DOI
-
10.1002/celc.202300681
- URN
-
urn:nbn:de:101:1-2024020914355989431140
- Rights
-
Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
- 15.08.2025, 7:24 AM CEST
Data provider
This object is provided by:
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Boonpalit, Kajjana
- Kinchagawat, Jiramet
- Namuangruk, Supawadee
Other Objects (12)
Electrochemical recycling of lithium-ion batteries: Advancements and future directions
Truly sustainable imidazolium ionics : towards expanding applicability in next-generation batteries
Expanding the applicability of Lavrentiev regularization methods for ill-posed problems
Electrochemical perspective on the applicability of electroosmosis for clay consolidation
Applicability of classifier to discovery knowledge for future prediction modelling
Advancements in polyol synthesis: expanding chemical horizons and Néel temperature tuning of CoO nanoparticles
Expanding horizons in complement drug discovery: challenges and emerging strategies
DCIS of the Breast: A Look towards Discovery and Advancements in the Field
Recent Advancements in Triazole-based Click Chemistry in Cancer Drug Discovery and Development
Electrochemical engineering: the path from discovery to product
Expanding the genome information on Bacillales for biosynthetic gene cluster discovery
High-content live cell imaging with RNA probes: advancements in high-throughput antimalarial drug discovery
Electrochemical recycling of lithium-ion batteries: Advancements and future directions
Truly sustainable imidazolium ionics : towards expanding applicability in next-generation batteries
Expanding the applicability of Lavrentiev regularization methods for ill-posed problems
Electrochemical perspective on the applicability of electroosmosis for clay consolidation
Applicability of classifier to discovery knowledge for future prediction modelling
Advancements in polyol synthesis: expanding chemical horizons and Néel temperature tuning of CoO nanoparticles
Expanding horizons in complement drug discovery: challenges and emerging strategies
DCIS of the Breast: A Look towards Discovery and Advancements in the Field
Recent Advancements in Triazole-based Click Chemistry in Cancer Drug Discovery and Development
Electrochemical engineering: the path from discovery to product
Expanding the genome information on Bacillales for biosynthetic gene cluster discovery
High-content live cell imaging with RNA probes: advancements in high-throughput antimalarial drug discovery
Electrochemical recycling of lithium-ion batteries: Advancements and future directions
Truly sustainable imidazolium ionics : towards expanding applicability in next-generation batteries
Expanding the applicability of Lavrentiev regularization methods for ill-posed problems
Electrochemical perspective on the applicability of electroosmosis for clay consolidation
Applicability of classifier to discovery knowledge for future prediction modelling
Advancements in polyol synthesis: expanding chemical horizons and Néel temperature tuning of CoO nanoparticles
Expanding horizons in complement drug discovery: challenges and emerging strategies
DCIS of the Breast: A Look towards Discovery and Advancements in the Field
Recent Advancements in Triazole-based Click Chemistry in Cancer Drug Discovery and Development
Electrochemical engineering: the path from discovery to product
Expanding the genome information on Bacillales for biosynthetic gene cluster discovery