Results 111 to 120 of about 180 (179)

Automating Chemical Reasoning in High‐Throughput Phase Identification With a Probabilistic, LLM‐Guided Framework

Advanced Science, EarlyView.
Autonomous laboratories can now synthesize materials faster than experts can interpret the resulting diffraction data. A probabilistic framework combines refinement‐fit metrics with large language model‐derived chemical reasoning to rank competing phase interpretations and flag those unsuitable for autonomous use.
Olympia Dartsi, Lauren N. Walters, Amalie E. Trewartha, Steven B. Torrisi, Amanda Volk, Liam Joyce, Gerbrand Ceder, Anubhav Jain   +7 more
wiley   +1 more source

A Generative Neuro‐Symbolic AI for Protein Sequence Design

Advanced Science, EarlyView.
We introduce EffieDes, a neuro‐symbolic framework coupling deep learning‐based fitness landscape parameterization with exact automated reasoning. Unlike greedy sampling, EffieDes identifies sequences that globally optimize fitness while satisfying intricate design constraints.
Marianne Defresne, Delphine Dessaux, Samuel Buchet, Lucie Barthe, Liza Ammar‐Khodja, Bessam Azizi, Valentin Durante, Gianluca Cioci, Simon de Givry, Alain Roussel, Luis F. Garcia‐Alles, Thomas Schiex, Sophie Barbe   +12 more
wiley   +1 more source

Ultrafast Optoacoustics Reveals Intricate 3D Anisotropic Elasticity in Nanocrystalline Membranes

Advanced Science, EarlyView.
Ultrafast optoacoustic spectroscopy combined with a Sagnac interferometer enables non‐contact, simultaneous characterization of thickness and the full three‐dimensional anisotropic elastic constants in freestanding nanocrystalline copper membranes. By capturing gigahertz Lamb waves and zero‐group‐velocity resonances followed by SAFE‐GA inversion, the ...
Shuchang Zhang, Yi He, Guojie Luo, Jie Huang, Pak San Yip, Haoyu Cui, Wanglinhan Zhang, Zijian Wang, Lin Ye, Yang Lu, Zhongqing Su, Yehai Li   +11 more
wiley   +1 more source

Multiscale Modelling of the Electrocatalysis of Microenzymes: Insights Into the Performance of Microperoxidase at an Aqueous/Graphene Interface and Their Exploitation to Improve Performance

Advanced Science, EarlyView.
A novel multiscale MD/DFT framework to elucidate microenzyme adsorption and electron transfer is reported. This method reveals distinct configurations for microperoxidase‐11 on graphene and those best suited for electron transfer. Rate constants align with the limited experimental data, establishing this framework as a tool for optimizing microenzyme ...
Milan Mijajlovic, Cheng Hu, Yuhui Sun, Matthew J. Penna, Meisam V. Kiamahalleh, Wenrong Yang, Mark J. Biggs   +6 more
wiley   +1 more source

A Closed‐Loop Framework for Inverse Design: Dynamic Training and Intelligent Optimization for Heterostructured Materials

Advanced Science, EarlyView.
To accelerate the inverse design of heterostructured metal matrix composites, a closed‐loop scientific machine learning framework integrates continual learning prediction with NSGA‐II‐PMCP optimization. The framework maps microstructural descriptors to strength, toughness, and modulus, expands high‐quality Pareto solutions, and guides experimentally ...
Zhiyan Zhong, Xueru Zheng, Xiao Zhou, Zhengheng Tao, Wan Han, Jingyi Pan, Dian Wu, Ning Gao, Lei Liu, Zhongyang Wang, Fanchao Meng, Tongxiang Fan   +11 more
wiley   +1 more source

Balancing Bulk Solution Chemistry and Cation Solvation for Stable Aqueous Aluminum Batteries

Advanced Science, EarlyView.
A dual‐scale electrolyte design balances bulk solution chemistry and cation solvation in aqueous aluminum batteries. Regulation of the bulk solution preserves high ionic conductivity and electrochemical stability, while modulation of the Al3+ solvation environment lowers desolvation penalties and suppresses hydrogen evolution. This balanced electrolyte
Bei‐Er Jia, Gang Wu, Huoliang Gu, Jin Jie Liew, Dongping Chen, Jinxuan Song, Dan‐Yang Wang, Erhai Hu, Hong Han Choo, Yuzhu Liu, Yue Hu, Jinpeng Song, Anchun Tang, Zhenxiang Xing, Qiang Zhu, Chunshuang Yan, Chade Lv, Man‐Fai Ng, Qingyu Yan   +18 more
wiley   +1 more source

Automation and Active Learning for the Multi‐Objective Optimization of Antibody Formulations

Advanced Science, EarlyView.
Successful antibody formulation necessitates balancing factors such as thermal stability, colloidal stability, and viscosity across a vast excipient design space. This work integrates robotic liquid handling, high‐throughput biophysical characterization, and multi‐objective Bayesian optimization in an iterative closed‐loop Design‐Build‐Test‐Learn cycle.
D. Christopher Radford, Matthew Tamasi, Elena Di Mare, Adam J. Gormley   +3 more
wiley   +1 more source

A Modular Standard Operating Procedure for Standardizing Lithium Metal Interfaces

Advanced Science, EarlyView.
A modular standard operating procedure (SOP) is developed to standardize lithium metal interfaces through sequential etching, brushing, and soaking. By transforming poorly controlled lithium surfaces into chemically uniform and structurally regulated interfaces, the framework improves electrochemical reproducibility, interfacial stability, and ...
Wen‐Hsin Chang, Anlin Shaju, Han‐Shiuan Lin, Sih‐Ling Hsu, Quang Huy Dinh, Che‐Ning Yeh, Elise Yu‐Tzu Li, Yu‐Sheng Su   +7 more
wiley   +1 more source

DDSurfer: A Weakly‐Supervised Dual‐Stream Deep Learning Framework for Cortical Surface Reconstruction From Diffusion MRI

Advanced Science, EarlyView.
DDSurfer reconstructs cortical surfaces directly from diffusion MRI without requiring T1‐weighted scans. By fusing complementary microstructural features and learning diffeomorphic deformations, it efficiently generates accurate white matter and pial surfaces, improving geometric fidelity and morphometric reliability across datasets for robust surface ...
Chengjin Li, Wei Zhang, Xi Zhu, Yuqian Chen, Nir A. Sochen, Jarrett Rushmore, Carl‐Fredrik Westin, Yogesh Rathi, Lauren J. O'Donnell, Ofer Pasternak, Fan Zhang   +10 more
wiley   +1 more source

ABCABC Stacking‐Enabled Non‐Centrosymmetry 3R‐ZnIn2S4 Nanosheets for Piezocatalytic Uranium Extraction

Advanced Science, EarlyView.
The ABCABC stacking sequence in 2D ZnIn2S4 nanosheets creates intrinsic non‐centrosymmetry, enabling robust piezocatalysis under weak mechanical agitation. The nanosheets achieve a H2O2 yield of 276.7 µmol g−1 h−1 and uranium extraction capacity of 763.2 mg g−1 via a dual mechanism of direct piezoreduction and in situ H2O2 complexation.
Song Li, Huaijuan Zhou, Yingting Yang, Yanhong Lv, Zdeněk Sofer, Jianyun Zheng, Jinhua Li   +6 more
wiley   +1 more source