Results 61 to 70 of about 29,456 (261)

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

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

How to safely discard features based on aggregate SHAP values

CoRR
SHAP is one of the most popular local feature-attribution methods. Given a function f and an input x, it quantifies each feature's contribution to f(x). Recently, SHAP has been increasingly used for global insights: practitioners average the absolute SHAP values over many data points to compute global feature importance scores, which are then used to ...
Robi Bhattacharjee, Karolin Frohnapfel, Ulrike von Luxburg   +2 more
openaire   +3 more sources

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

High‐Throughput Data Generation and Transfer Learning Enabled Microstructure‐Property Integrated Design of Nickel‐Based Powder Metallurgy Superalloy

Advanced Science, EarlyView.
An integrated transfer learning framework integrates CALPHAD simulations, diffusion‐multiple experiments, and literature data to predict long‐term microstructural stability and short‐term mechanical properties of Ni‐based powder metallurgy superalloys. Based on these model predictions, a high‐performance, low‐density alloy, USTB‐PM750, is designed from
Zixin Li, Hongtao Zhang, Zichao Peng, Yuheng Zhang, Qian Lv, Yihuan Cao, Xuqing Wang, Huadong Fu, Jianxin Xie   +8 more
wiley   +1 more source

Interpretable Active Learning Identifies Iron‐Doped Carbon Dots With High Photothermal Conversion Efficiency for Antitumor Synergistic Therapy

Aggregate
Active learning (AL) is a powerful method for accelerating novel materials discovery but faces huge challenges for extracting physical meaning. Herein, we novelly apply an interpretable AL strategy to efficiently optimize the photothermal conversion ...
Tianliang Li, Bin Cao, Yitong Wang, Lixing Lin, Lifei Chen, Tianhao Su, Haicheng Song, Yuze Ren, Longhan Zhang, Yingying Chen, Zhenzhen Li, Lingyan Feng, Tong‐yi Zhang   +12 more
doaj   +1 more source

UbiQTree: Uncertainty quantification in XAI with tree ensembles

Patterns
Summary: Explainable artificial intelligence (XAI) techniques, particularly Shapley additive explanations (SHAP), are essential for interpreting ensemble tree-based models in critical areas such as healthcare.
Akshat Dubey, Aleksandar Anžel, Bahar İlgen, Georges Hattab   +3 more
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

Early Retinal UCHL1 Dysregulation Coupled With Synaptic Loss Reflects Alzheimer's Disease Severity

Advanced Science, EarlyView.
This study identifies synapse‐enriched deubiquitinase UCHL1 as an early Aβ‐responsive regulator of retinal synaptopathy in Alzheimer's disease. Retinal UCHL1 loss accompanies excitatory synapse degeneration, p75NTR activation, and neuroinflammation, and predicts Braak stage and cognitive decline. Aβ42 fibrils trigger synaptic and UCHL1 depletion before
Altan Rentsendorj, Jean‐Philippe Vit, Alexandre Hutton, Yosef Koronyo, Saba Shahin, Edward Robinson, Ernesto Barron, Anthony Rodriguez, Ousman Jallow, Julia Sheyn, Bhakta Prasad Gaire, Lalita Subedi, Miyah R. Davis, Barathan Gnanabharathi, Alexander V. Ljubimov, Stuart L. Graham, Vivek K. Gupta, Mehdi Mirzaei, Debra Hawes, Katlin Silm, Keith L. Black, Lon S. Schneider, Alfredo A. Sadun, Jesse G. Meyer, Dieu‐Trang Fuchs, Maya Koronyo‐Hamaoui   +25 more
wiley   +1 more source

The Potential of SHAP and Machine Learning for Personalized Explanations of Influencing Factors in Myopic Treatment for Children

Medicina
Background and Objectives: The rising prevalence of myopia is a significant global health concern. Atropine eye drops are commonly used to slow myopia progression in children, but their long-term use raises concern about intraocular pressure (IOP).
Jun-Wei Chen, Hsin-An Chen, Tzu-Chi Liu, Tzu-En Wu, Chi-Jie Lu   +4 more
doaj   +1 more source