Results 201 to 210 of about 3,170,537 (296)

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

Machine Learning Prediction and Experimental Validation of Antimicrobial Peptide Activity Differences against Gram-Positive and Gram-Negative Bacteria. [PDF]

ACS Omega
Lu P, Li W, Zubair M, Li L, Han G, Chu Y.   +5 more
europepmc   +1 more source

Machine Learning‐Assisted KCl‐CaCl2‐LiCl Electrolyte Design for Low‐Temperature, High‐Performance Calcium‐Based Liquid Metal Batteries

Advanced Science, EarlyView.
A machine learning‐assisted framework optimizes the KCl‐CaCl2‐LiCl ternary electrolyte. The optimized 13:35:52 mol% composition enables Ca‐based liquid metal batteries to operate stably at 480 °C, with >99.5% coulombic efficiency, ultralow self‐discharge, and excellent cycling stability, advancing low‐temperature large‐scale energy storage.
Xinglin Zhou, Lei Huang, Yan Zhou, Xiaohui Ning   +3 more
wiley   +1 more source

MSF-HierGNN: a multi-source substructure-fusion hierarchical GNN method and web server to predict molecular property for drug design. [PDF]

Brief Bioinform
Xiao M, Xiao Y, Wu Y, You Y, Liu X, Van Thanh H, Zhang L.   +6 more
europepmc   +1 more source

Nanomaterials for Allergy Diagnosis and Treatment: Advances, Opportunities and Translational Challenges

Advanced Science, EarlyView.
Nanomaterials offer dual applications in allergy management. For diagnosis, nanomaterials enhance analytical sensitivity and improve detection in specific IgE and functional assays such as the basophil activation test (BAT). For allergen‐specific immunotherapy, nanomaterials enable allergen masking and controlled release, and effectively modulate the ...
Madiha Habib, Shan Jiang, Joyce ZX Lee, CW Lim, HL Yeung, Nicki YH Leung, Patrick SC Leung, Ting F Leung, Christine YY Wai   +8 more
wiley   +1 more source

QSPR modelling of PPI drugs using hybrid topological indices. [PDF]

Front Chem
Monisha L, Jayagopal R.
europepmc   +1 more source

Hyperpolarization of [1‐13C]Ketoisocaproate‐d2 by Reversible Exchange with Parahydrogen Enables Profiling of Branched‐Chain‐Amino‐Acid Metabolism in Cellulo and in Vivo

Advanced Science, EarlyView.
We report the fast generation of biocompatible solutions of highly 13C‐hyperpolarized (≈11%) partially‐deuterated ketoisocaproate within <6 min using spin‐lock‐induced crossing and reversible exchange with parahydrogen (SLIC‐SABRE). This enables rapid detection of branched‐chain‐amino‐acid transferase 1 (BCAT1) protein expression and investigation of ...
Stefan Petersen, Philipp R. Groß, Paul M. Schmidt, Henri de Maissin, Asitan Rittinger, Robert Willing, Adriana Sacristán‐Martín, Lisa Heß, Jule Koch, Sebastian Lucas, Maxim Zaitsev, Dominik von Elverfeldt, Martin Grashei, Franz Schilling, Jan‐Bernd Hövener, André F. Martins, Max von Delius, Thomas Reinheckel, Andreas B. Schmidt   +18 more
wiley   +1 more source

iBitter-HF: A Method for Bitter Peptide Sequence Identification Based on Hybrid Feature Embedding. [PDF]

Foods
Yan F, Xiang S, Tang Y, Kuang Z, Liu H, Luo X, Lv Z.   +6 more
europepmc   +1 more source

Use of the “Ru‐1O2‐Hydrazide” System Catalyzed by Metallic Ruthenium Complexes to Decipher the Interaction Between Microbes and Host Cancer Cells

Advanced Science, EarlyView.
ABSTRACT The dynamic interplay between bacteria and host cancer cells plays a critical role in tumor microenvironment modulation, bacterial pathogenesis, and potential oncotherapy applications. However, traditional methods often fail to capture transient or spatially restricted molecular interactions at the bacteria‐cancer cell interface.
Amin Sun, Kaihong Wang, Haifu Sun, Kemei Tao, Xiang Li, Xiuhua Zhao, Shuang Qiu   +6 more
wiley   +1 more source

QSPR modeling of physicochemical properties of SSRI and SNRI antidepressants using advanced molecular graph descriptors. [PDF]

Sci Rep
Kabeer A, Mufti ZS, Almehizia AA, Assiri AA, Ganati GA.   +4 more
europepmc   +1 more source