Results 41 to 50 of about 24,298 (249)

Functionalizing Micro‐to‐Mesoscopic Electrode Architectures for Regulating Electron Transfer Behaviors in Electrocatalysis

Advanced Functional Materials, EarlyView.
A systematic review is conducted to assess the influence of electrode architecture across micro‐ to mesoscopic length scales on electron‐transfer pathways in electrocatalysis. We discuss the structure‐activity relationships in electrocatalytic applications, including resource recovery and environmental remediation, and provide cost‐effective, efficient
Manshu Zhao, Jiaojiao Zhang, Shideng Yuan, Xinmeng Yu, Keming Wan, Xiaoguang Duan, Zhining Wang   +6 more
wiley   +1 more source

Calculation of exact Shapley values for support vector machines with Tanimoto kernel enables model interpretation

iScience, 2022
Summary: The support vector machine (SVM) algorithm is popular in chemistry and drug discovery. SVM models have black box character. Their predictions can be interpreted through feature weighting or the model-agnostic Shapley additive explanations (SHAP)
Christian Feldmann, Jürgen Bajorath
doaj   +1 more source

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

Calculation of exact Shapley values for explaining support vector machine models using the radial basis function kernel

Scientific Reports, 2023
Machine learning (ML) algorithms are extensively used in pharmaceutical research. Most ML models have black-box character, thus preventing the interpretation of predictions.
Andrea Mastropietro, Christian Feldmann, Jürgen Bajorath   +2 more
doaj   +1 more source

Mechanistically Interpretable Artificial Intelligence for Designing Oxygen Electrocatalysts

Advanced Materials, EarlyView.
Mechanistically interpretable artificial intelligence screens nearly seven million perovskite compositions and identifies key descriptors—d‐p hybridization and densification resistance—that govern oxygen electrocatalysis. The discovered BaCo0.8Nb0.1Zr0.1O3‐δ achieves a record 2.68 W cm−2 peak power density at 600°C with over 500 h of durable operation ...
Xueyu Hu, Yucun Zhou, Haoyu Li, Zheyu Luo, Nai Shi, Yong Ding, Weining Wang, Weilin Zhang, Doyeub Kim, Chanho Kim, Yoojin Ahn, Nikhil Govindarajan, Minda Zou, Zhijun Liu, Yuefeng Song, Meilin Liu   +15 more
wiley   +1 more source

Explainable deep learning with Shapley additive explanations for multivariate wind power forecasting

Energy Conversion and Management: X
Wind is a popular renewable energy source, but it is highly dependent on environmental conditions and internal dynamics. Given these complexities, the need for accurate forecasting models that account for multiple variables is critical.
Ege Kandemir, Dilip Kumar Prasad, Agus Hasan, Trond Kvamsdal, Saleh Abdel-Afou Alaliyat   +4 more
doaj   +1 more source

Landslide Modeling in a Tropical Mountain Basin Using Machine Learning Algorithms and Shapley Additive Explanations

Air, Soil and Water Research, 2023
Landslides are a geological hazard commonly induced by rainfall, earthquakes, deforestation, or human activity causing loss of human life every year specially on highlands or mountain slopes with serious impacts that threaten communities and its ...
Johnny Vega, Fabio Humberto Sepúlveda-Murillo, Melissa Parra   +2 more
doaj   +1 more source

Intelligent Maintenance Review for Robots: Multimodal Information, Deep Diagnosis and Embodied Artificial Intelligence

Advanced Robotics Research, EarlyView.
This review maps the methods to monitor robots’ health by fusing vibration, sound, control signals, vision, force, and oil information with artificial intelligence. It identifies deep learning, transfer learning, digital twins, and physics‐informed models as key methodological pathways enabling earlier diagnosis, safer human–robot collaboration, and ...
Yuting Qiao, Hongbo Wang, Naipeng Li, Shuo Wang, Yaguo Lei, Tonghai Wu, Junyi Cao   +6 more
wiley   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source