Results 91 to 100 of about 3,278,052 (298)

Sustainable Materials Design With Multi‐Modal Artificial Intelligence

Advanced Science, EarlyView.
Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu, Tianshuo Wei, Yan Ge, Bo Peng, Yue Li, Maolin Wang, Peng Wen, Chao Yang, Ye Wei   +8 more
wiley   +1 more source

Unifying Composition and Process Design: A Heterogeneous Graph Neural Network for Discovering High‐Performance Cu Alloys

Advanced Science, EarlyView.
By overcoming the fixed‐path limitations of conventional machine learning, a heterogeneous graph neural network fundamentally reconstructs material data representation. Integrating variable processing sequences with intrinsic elemental features, this framework enables exploratory optimization across high‐dimensional spaces.
Jie Yin, Qian Lei, Wei Yan, Yue Li, Tong Xie, Shuang Zhou, Chong Wang, Bram Hoex, Qiang Long, Caoyang Jiang, Min Song, Zhou Li, Zhangwei Wang   +12 more
wiley   +1 more source

Graph Tree Networks: a graph representation learning framework

, 2023
Fang, XiaoGraph Neural Networks (GNNs) have been successfully applied in many areas to solve real-world problems. Among various architectures of GNNs, the class of spatial-based convolutional GNNs (Conv-GNNs) has gained particular attention due to its ...
Wu, Nan
core   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

Enhancing Anti-Money Laundering Frameworks: An Application of Graph Neural Networks in Cryptocurrency Transaction Classification

IEEE Access
Cryptocurrency money laundering is a pressing issue, as it not only facilitates and hides criminal activities but also disrupts markets and the overall financial system.
Stefano Ferretti, Gabriele D'Angelo, Vittorio Ghini   +2 more
doaj   +1 more source

Broadening Hard‐Magnet Discovery Beyond Symmetry Constraints via Unified Effective Anisotropy

Advanced Science, EarlyView.
A unified effective‐anisotropy descriptor (Keff) extends hard‐magnet screening across all seven crystal systems, beyond the uniaxial restriction of conventional searches. Machine‐learning screening of 9320 known ferromagnets and diffusion‐model generation together yield 38 rare‐earth‐free or ‐lean candidates with DFT‐validated magnetic hardness (κ > 1),
Hojae Kim, Hyeondeok Shin, Kyungju Nam, Seunghyo Noh, Donghwi Kim, Yousung Jung   +5 more
wiley   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Dual‐Module Near‐Infrared Fluorophores Discovery System via Knowledge Transfer

Advanced Science, EarlyView.
This study presents a dual‐module deep learning system for the design of near‐infrared (NIR) fluorophores. A large molecular library is generated and analyzed, leading to the suggestions of promising candidates. The effectiveness of the system is further validated through the synthesis, characterization, and in vivo imaging, demonstrating its potential
Yixin Zhu, Xia Ling, Xianhe Zhang, Chuanjiang Jian, Leilei Shi, Wentao Song, Xiaonan Wang, Bin Liu   +7 more
wiley   +1 more source

WalkGCN: a biased sampling strategy for GNNs on non-attributed graphs

Journal of Big Data
Graph Neural Networks (GNNs) typically assume the presence of node attributes to capture interactions in a graph structure. However, real-world graph data often has incomplete or completely-missing attribute information.
Mincheol Shin, Taeyoung Choe, Yejong Ryu, Yanggon Kim, Mucheol Kim   +4 more
doaj   +1 more source

Multi-Task Prediction Method Based on GGCN for Object Centric Event Logs

IEEE Access
Event logs constitute the fundamental data for predictive process monitoring research, and the quality and format of these logs are crucial for predictive analysis.
Li Ke, Fang Huan, Xu Yifei, Shao Chifeng
doaj   +1 more source