Results 181 to 190 of about 393,404 (281)

A Computational Approach to Predictive Modeling Using Connection-Based Topological Descriptors: Applications in Coumarin Anti-Cancer Drug Properties. [PDF]

Int J Mol Sci
Hayat S, Hayat S, Wazzan S.
europepmc   +1 more source

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

Exploring the properties of antituberculosis drugs through QSPR graph models and domination-based topological descriptors. [PDF]

Sci Rep
S TP, Bommahalli Jayaraman B, Siddiqui MK.   +2 more
europepmc   +1 more source

Two‐Dimensional Triferroics: From Fundamental Couplings to Multifunctional Applications

Advanced Science, EarlyView.
This graphic summarizes the three main types of currently reported 2D triferroic couplings. From the structural perspective, existing systems can be broadly classified into two categories, which exhibit distinct symmetry features and coupling behaviors. Beyond the lattice difference, a third type involves the interplay among ferroelectricity, magnetism,
Yang Li, Jialin Gong, Zhiqing Li
wiley   +1 more source

Engineering of Crystal and Domain Structures in Epitaxial Y:HfO2 Thin Films by YSZ Substrate Miscut

Advanced Science, EarlyView.
We investigate how YSZ substrate miscut influences crystal structure and domain formation in epitaxial Y‐doped HfO2 thin films. Using magnetron sputtering, high‐resolution X‐ray diffraction, atomic‐resolution scanning transmission electron microscopy, and first‐principles calculations, we systematically examine the characteristics of thickness‐ and ...
Jun Young Lee, Hyung‐Jin Choi, Kun Hee Ye, Haneul Choi, Byeong‐hyeon Lee, Min‐Seok Kim, Dong‐Hun Han, June Hyuk Lee, Sung Ok Won, Tae Heon Kim, Hye Jung Chang, Jung‐Hae Choi, Seung‐Hyub Baek   +12 more
wiley   +1 more source

Computation of expected values of some connectivity based topological descriptors of random cyclooctane chains. [PDF]

Sci Rep
Yousaf S, Iqbal Z, Tariq S, Aslam A, Tchier F, Issa A.   +5 more
europepmc   +1 more source

Diverse Landscape of Tunable Magnetic, Topological, and Ferroelectric States in 2D Ti3Se3Te2

Advanced Science, EarlyView.
Ti3Se3Te2 emerges as a multifunctional 2D van der Waals platform. The monolayer is a dynamically stable ferromagnetic quantum anomalous Hall insulator. In bilayers, two stacking configurations yield distinct phases: AA‐stacking hosts an altermagnetic quantum spin Hall insulator, while AA′‐stacking exhibits three‐state in‐plane ferroelectricity ...
Jiangtao Yu, Jingbo Bai, Yali Yang, Shifeng Qian, Xiaotian Wang, Zhuhong Liu   +5 more
wiley   +1 more source

Exploring the role of topological descriptors to predict physicochemical properties of anti-HIV drugs by using supervised machine learning algorithms. [PDF]

BMC Chem
Ahmed W, Zaman S, Asif E, Ali K, Mahmoud EE, Asheboss MA.   +5 more
europepmc   +1 more source

Single‐Cell Dissection of Microglial Dysfunction in Diabetes‐Associated Neurodegenerative Vulnerability

Advanced Science, EarlyView.
Using single‐cell transcriptomic and epigenomic profiling, researchers mapped microglial dysfunction across the lifespan of db/db mice. The authors uncovered a nonlinear microglial remodeling featuring early inflammatory priming, a mid‐stage transcriptional inflection, and late dysfunction.
Jizhou Zhang, Tsz Kwan Yau, Joyce Tse, Tsz Ho Li, Dongjie Hu, Yong Juan Zhao, Ting‐Fung Chan   +6 more
wiley   +1 more source