Results 121 to 130 of about 56,420 (266)

Interpretable Machine Learning Framework for Nb─Si Based Alloy Design with Enhanced Fracture Toughness

Advanced Science, EarlyView.
An interpretable machine learning framework integrating SHAP and PDP analysis identifies critical design descriptors from 139 physicochemical features for Nb─Si alloys. The framework achieves <7% prediction error and guides the discovery of Nb38.5Ti38.5Si3Zr18V2 alloy with 22.791 MPa·m1/2 fracture toughness, breaking the 20 MPa·m1/2 barrier.
Dezhi Chen, Chao Xu, Jingyue Yu, Qi Wang, Hongze Fang, Shuo Yin, Turab Lookman, Ruirun Chen   +7 more
wiley   +1 more source

Mechanistic Understanding of Protein–MOF Integration Through Surfactant‐Driven Interfacial Design

Advanced Science, EarlyView.
This study reveals how surfactant‐driven interfacial design governs the assembly and stability of protein@MOF composites. Using lipid‐based nonionic surfactants, we modulate protein–MOF interactions to improve encapsulation efficiency, MOF crystallization, and catalytic performance.
Ehsan Rashidniyaghi, Mohammad Khavani, Carlie Coerver, Ruibin Liang, Raheleh Ravanfar   +4 more
wiley   +1 more source

Conformational Snapshots of CydDC in a Native Lipid Bilayer Coupling Heme Transport to Antibiotic Resistance

Advanced Science, EarlyView.
Phylogenetic and biochemical analyses of the heme transporter CydDC reveal its functional conservation throughout bacterial evolution and demonstrate its unique asymmetric allosteric mechanism. Furthermore, impairment of CydDC function directly affects bacterial antibiotic resistance and likely compromises antibiotic efficacy through drug efflux.
Lili Yang, Changbin Zhang, Mengyuan Lyu, Yongbo Luo, Jierou Zhang, Yujiao Chen, Lintao Luo, Wen Qiao, Xiangyangpeng Li, Yu Zhou, Zhongling Wei, Yuling Xiao, Qian Niu, Juan Zhou, Guanglin He, Binwu Ying, Zhaoming Su, Hao Chen, Xiaodi Tang, Haohao Dong   +19 more
wiley   +1 more source

T2T Genome Assembly and Multi‐Omics Data Reveal Terrestrial Adaptation and Mucus Biosynthesis in Tropical Leatherleaf Slug (Laevicaulis alte)

Advanced Science, EarlyView.
A gap‐free genome assembly and multi‐omics comparison of the terrestrial slug Laevichaulis alte with an aquatic relative reveal that expansion of the VEGF family orchestrates mucus production, lipid metabolism, and immune defense—highlighting key molecular innovations for conquering life on land.
Gang Wang, Shaofang He, Zhongkai Wang, Aobo Pang, Xiaoli Sun, Rongchen Liu, Fang Wang, Sisi Chen, Zhijuan Bian, Dongcheng Wei, Liuhan Wu, Siyao Zhao, Qiuting Ji, Yiqi Sun, Niying Sun, Yushinta Fujaya, Boping Tang, Kianann Tan, Daizhen Zhang, Lianfu Chen   +19 more
wiley   +1 more source

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Direct Regret Optimization in Bayesian Optimization

CoRR
Bayesian optimization (BO) is a powerful paradigm for optimizing expensive black-box functions. Traditional BO methods typically rely on separate hand-crafted acquisition functions and surrogate models for the underlying function, and often operate in a myopic manner.
Fengxue Zhang, Yuxin Chen
openaire   +2 more sources

Correcting Apparent Priming Bias Unveils Fertilizer Nitrogen‐Risk Archetypes of Surplus and Depletion Across Asian Rice Systems

Advanced Science, EarlyView.
Correcting the apparent priming effect resolves systematic biases in Asian rice fertilizer nitrogen accounting. Net soil retention drops below 7%, while 48% of fertilizer escapes, inflicting US$98.53 billion in annual reactive‐nitrogen damages. High‐resolution mapping uncovers N‐risk archetypes across 42% of the rice area, delivering a spatially ...
Xiuyun Liu, Siyuan Cai, Longlong Xia, Jagdish K. Ladha, Xiaoyuan Yan, Xu Zhao   +5 more
wiley   +1 more source

Iterative Tuning of Tree-Ensemble-Based Models' parameters Using Bayesian Optimization for Breast Cancer Prediction

Информатика и автоматизация
The study presents a method for iterative parameter tuning of tree ensemble-based models using Bayesian hyperparameter tuning for states prediction, using breast cancer as an example.
Ayman Alsabry, Malek Algabri
doaj   +1 more source

Optimal Initialization of Batch Bayesian Optimization

CoRR
Field experiments and computer simulations are effective but time-consuming methods of measuring the quality of engineered systems at different settings. To reduce the total time required, experimenters may employ Bayesian optimization, which is parsimonious with measurements, and take measurements of multiple settings simultaneously, in a batch.
Jiuge Ren, David Sweet
openaire   +2 more sources

AI‐Assisted Digital Single‐Molecule Activity Tracker for Decoupling Intrinsic Heterogeneity from Photo‐Oxidative Damage in High‐Photon‐Flux Enzymology

Advanced Science, EarlyView.
Employing a digital single‐molecule activity tracker (dSMAT), this research demonstrates that high‐photon‐flux irradiation drives progressive oxidative scarring in polymerases. Unlike simple thermal denaturation, real‐time kinetic tracking dynamically visualizes enzymes degrading into multiple impaired subpopulations.
Anran Zheng, Qi Yang, Jinze Li, Fuqiang Ma, Xuefeng Wang, Zhen Guo, Chuanyu Li, Dongshu Li, Jia Yao, Zhiqi Zhang, Wei Zhang, Lianqun Zhou   +11 more
wiley   +1 more source