Results 131 to 140 of about 56,129 (265)

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

Sequential GP-UCB Bayesian optimization for deep neural network fine-tuning in dissolved oxygen prediction [PDF]

Computational Ecology and Software
Dissolved Oxygen (DO) serves as a crucial measure of water quality, imperative for both aquatic life and human consumption. The application of deep learning, particularly through data-driven predictions, offers a robust tool for estimating DO ...
Farid Hassanbaki Garabaghi, Semra Benzer, Recep Benzer   +2 more
doaj  

Lessons From Drug Discovery for Cryoprotective Agent Design: An AI‐Oriented Perspective

Advanced Science, EarlyView.
Cryoprotectant design is reframed through the lens of drug discovery as a multiparameter optimization problem. This perspective highlights how AI and systematic design strategies could enable safer, more effective cryoprotectants, while identifying key limitations that currently constrain predictive progress in cryobiology. ABSTRACT Cryopreservation is
Dominika Wilczok, Jesús Valdés‐Hernández, Varinia Bernales, Alán Aspuru‐Guzik, Alex Zhavoronkov   +4 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

AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling

Advanced Science, EarlyView.
This review unites experiments, physics‐based simulations, and AI as a synergistic triad for protein dynamics modeling. It highlights integrative strategies, resolves sampling and forcefield bottlenecks, and outlines challenges and future directions for accurate, interpretable conformational ensemble prediction.
Chen Shi, Minying Low, Peng Xiu, Kresten Lindorff‐Larsen, Yong Wang   +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

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

A Review of Failure Modes and Safety Strategies of Lithium‐Ion Batteries from Materials to Systems

Advanced Science, EarlyView.
A cascade‐aware framework is presented for lithium‐ion battery safety, linking thermal runaway initiation, acceleration, runaway reaction, and propagation with material‐, cell/pack‐, and system‐level interventions. By integrating failure mechanisms, quantitative safety indicators, and staged interception strategies, this review highlights how safer ...
Jin Hyeok Yang, Jae Yoon Sung, Hyunji Kweon, Seohyun Kim, Byunghoon Kim, Jongsoon Kim, Junyoung Mun, Jung Ho Kim, Ki Jae Kim   +8 more
wiley   +1 more source