Results 181 to 190 of about 5,338,929 (295)

Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Advanced Functional Materials, EarlyView.
Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li   +3 more
wiley   +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

SeQuery: an interactive graph database for visualizing the GPCR superfamily. [PDF]

Database (Oxford), 2019
Hu GM, Secario MK, Chen CM.
europepmc   +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

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

How “Green” is Your Functional Material? Assessing Environmental Impacts of Multi‐Step Synthetic Protocols in Material Sciences at Various Technology Levels

Advanced Materials, EarlyView.
Environmental Synthesis Radar (ESR) evaluates the environmental impact of (early‐stage) multi‐step chemical syntheses, providing a holistic view by using 18 midpoint impact categories. Unlike conventional life‐cycle assessment (LCA) approaches, ESR reveals three complementary metrics: overall impact Vtotal, environmental hotspots VEF, and critical ...
Laura Plein, Alexander Schommer, Florian Dietrich, Moritz Gutsch, Heike Klesper, Kevin Schuller, Lars Jahnke, Jens Leker, Klaus Meerholz   +8 more
wiley   +1 more source

Neo4j graph database realizes efficient storage performance of oilfield ontology. [PDF]

PLoS One, 2018
Gong F, Ma Y, Gong W, Li X, Li C, Yuan X.   +5 more
europepmc   +1 more source

Breaking Bottlenecks in Solid Electrolyte Discovery With Large Artificial Intelligence Models

Advanced Materials, EarlyView.
Large AI models are presented as a route to break key bottlenecks in solid electrolyte discovery by linking materials databases, machine‐learning interatomic potentials, large language models, and autonomous experiments. This perspective highlights how AI can accelerate the identification of solid electrolytes with fast ion transport, stable interfaces,
Eric Jianfeng Cheng, Min Hong, Zhiquan Zeng, Chuanyu Liu, Qian Wang, Melissa Jane Meadowcroft, Vlad Badilita, Carlos Miguel Costa, Senentxu Lanceros‐Méndez, Ying Li, Chenyao Ma, Weibo Gong, Surendra Kumar Martha, Aloysius Soon, Piao Ma, Di Zhang, Teguh Ariyanto, Sudaryanto, Hiroshi Kakinuma, Jie Zhao, Jiayu Peng, Pengfei Ou, Jun Lu, Shin‐ichi Orimo, Hao Li   +24 more
wiley   +1 more source

BioGraph: a web application and a graph database for querying and analyzing bioinformatics resources. [PDF]

BMC Syst Biol, 2018
Messina A, Fiannaca A, La Paglia L, La Rosa M, Urso A.   +4 more
europepmc   +1 more source

Backpropagation Through Soft Body: Investigating Information Processing in Brain–Body Coupling Systems

Advanced Robotics Research, EarlyView.
This study explores how information processing is distributed between brains and bodies through a codesign approach. Using the “backpropagation through soft body” framework, brain–body coupling agents are developed and analyzed across several tasks in which output is generated through the agents’ physical dynamics.
Hiroki Tomioka, Katsuma Inoue, Yasuo Kuniyoshi, Kohei Nakajima   +3 more
wiley   +1 more source