Results 61 to 70 of about 38,464 (255)

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

Research and application of XGBoost in imbalanced data

International Journal of Distributed Sensor Networks, 2022
As a new and efficient ensemble learning algorithm, XGBoost has been widely applied for its multitudinous advantages, but its classification effect in the case of data imbalance is often not ideal.
Ping Zhang, Yiqiao Jia, Youlin Shang
doaj   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

Physics‐Informed Machine Learning for Sustainable Alloy Design: Toward a Recyclable Unified Q&P Steel

Advanced Science, EarlyView.
A physics‐informed property‐bridging framework links high‐throughput hardness screening to tensile performance in quenching and partitioning steels. By transferring metallurgically guided representations across properties, a single alloy composition is designed to achieve multiple strength grades through heat‐treatment tuning alone, offering a ...
Xiaolu Wei, Yong Li, Chenchong Wang, Lingyu Wang, Xiang Song, Keming Mao, Yu Zhang, Wei Xu   +7 more
wiley   +1 more source

Research on Multi-Classification Prediction of Traffic Accident Severity on Mountainous Expressways

Zhongwai Gonglu
To enhance the safety level of mountainous expressways and establish an accurate and effective prediction model for traffic accident severity, this study analyzed 2 484 traffic accidents on mountainous expressways in Chongqing from 2010 to 2016.
WANG Hao, YAN Jie, GUO Jianmin, ZHANG Yu, SUN Chengji   +4 more
doaj   +1 more source

XGB Model : Research on Evaporation Duct Height Prediction Based on XGBoost Algorithm [PDF]

Radioengineering, 2020
Evaporation duct is a specific atmospheric structure at sea, which has an important influence on the propagation path of electromagnetic waves (EW).
W. P. Zhao, J. Li, J. Zhao, D. Zhao, J. Lu, X. Wang   +5 more
doaj  

Machine Learning‐Assisted KCl‐CaCl2‐LiCl Electrolyte Design for Low‐Temperature, High‐Performance Calcium‐Based Liquid Metal Batteries

Advanced Science, EarlyView.
A machine learning‐assisted framework optimizes the KCl‐CaCl2‐LiCl ternary electrolyte. The optimized 13:35:52 mol% composition enables Ca‐based liquid metal batteries to operate stably at 480 °C, with >99.5% coulombic efficiency, ultralow self‐discharge, and excellent cycling stability, advancing low‐temperature large‐scale energy storage.
Xinglin Zhou, Lei Huang, Yan Zhou, Xiaohui Ning   +3 more
wiley   +1 more source

Artificial Intelligence‐Guided Phenotypic Drug Repurposing Against Streptococcus pneumoniae

Advanced Science, EarlyView.
Integrated artificial intelligence (AI) ensembles identify highly potent repurposed drugs against Streptococcus pneumoniae. Prospective virtual screening of 6747 drugs uncovers nine active candidates, including thiostrepton. This drug exhibits low picomolar potency and bypasses established resistance in multidrug‐resistant strains, demonstrating an ...
Joshua S. Fitch, Muhammad D. Ariadi, Min Jung Kwun, Leonie Howells, Saiveth Hernandez‐Hernandez, Nicholas J. Croucher, Pedro J. Ballester   +6 more
wiley   +1 more source

Trustworthy Multimodal Attention Framework for Creep Rupture Life Prediction Under Data‐Scarce Conditions: A Case Study on IN718

Advanced Science, EarlyView.
An attention‐based multimodal deep learning framework is developed to predict the creep life of Ni‐based superalloys by fusing processing parameters with microstructural micrographs. The model achieves high accuracy (R2 = 0.92), aligns with metallurgical principles by capturing δ‐phase influence, and incorporates uncertainty quantification, offering a ...
Haopeng Lv, Dayong Wu, Ziyuan Rao, Qian Wang, Haikun Ma, Jie Kang, Wang Li, Huicong Dong, Yandong Wang, Zhinan Yang, Ru Su   +10 more
wiley   +1 more source

Biochemically Constrained Multi‐Omics Integration Reveals Protein–Metabolite Dependencies Across Diseases

Advanced Science, EarlyView.
ProMetNet introduces a biologically constrained deep learning framework for proteo‐metabolomic integration by embedding Reactome‐derived pathway topology into neural networks. It captures non‐linear molecular dependencies and pathway‐level metabolic reorganization, enabling interpretable discrimination.
Minghui Zhao, Na Zhou, Ruotong Liu, Xiaofei Li, Jian Li, Fuzhong Xue, Qingzhen Hou   +6 more
wiley   +1 more source