Results 191 to 200 of about 23,631,400 (298)

AS‐pHopt: An Optimal pH Prediction Model Enhanced by Active Site of Enzymes

Advanced Intelligent Discovery, EarlyView.
To address the low accuracy of enzyme optimal pH (pHopt) prediction, this study develops active site‐based pHopt (AS‐pHopt), a prediction model enhanced by active site information and pseudo‐label prediction. Integrating key structural and physicochemical features affecting enzyme pHopt, AS‐pHopt uses Evolutionary Scale Modeling (ESM)‐2 with active ...
Wenxiang Song, Xinmin Li, Hongbo Yu, Le Xiong, Guixia Liu, Weihua Li, Yun Tang   +6 more
wiley   +1 more source

Machine‐Learning‐Assisted Onset‐Time Determination in Transient Luminescence Thermometry

Advanced Intelligent Discovery, EarlyView.
Artificial neural networks enable autonomous extraction of onset times from transient heating curves in luminescence thermometry. Using Ln3+‐doped upconverting nanoparticles as luminescent thermometers, we combine experimental transients with physically motivated synthetic curves to enhance data diversity and improve generalization.
David J. Sousa, Erving Ximendes, Luís D. Carlos, Carlos D. S. Brites   +3 more
wiley   +1 more source

A Breadth‐First Pruned‐Enriched Rosenbluth Method for Force–Extension Simulations of Confined Semiflexible Chains

Advanced Intelligent Discovery, EarlyView.
The behaviors of semiflexible polymers such as DNA and protein are often reshaped by coupled interactions. Monte Carlo simulations assist in studying these systems. This work recasts the traditional chain‐growth strategy into a new framework: a fixed number of chains grow synchronously, while less relevant chains to the target system are removed and ...
Yihan Zhao, Jizeng Wang
wiley   +1 more source

CRITICAL FACTORS FOR SUCCESSFUL IMPLEMENTATION OF DATA WAREHOUSES [PDF]

Issues in Information Systems, 2011
Ángel Ojeda-Castro, Mysore Ramaswamy, Ángel Rivera-Collazo, Ahmad Jumah   +3 more
doaj  

Design and analysis of quality information for data warehouses. [PDF]

Jarke, M., Jeusfeld, M.A., Quix, C.
core  

Autonomous X‐Ray Fluorescence Mapping for Nanoscale Chemical Speciation of Fine Particulate Matter

Advanced Intelligent Discovery, EarlyView.
We present X‐AutoMap, an autonomous X‐ray fluorescence mapping framework that integrates real‐time analysis with rule‐based computer vision to selectively target chemically relevant regions. By avoiding background‐dominated areas, the method reduces acquisition time by fourfold while enabling accurate particle‐level speciation.
Carlos Deleon, Dmitri Gavrilov, Peggy O’Day, Ajith Pattammattel   +3 more
wiley   +1 more source

Deep Learning–Based Extraction of Promising Material Groups and Common Features from High‐Dimensional Data: A Case of Optical Spectra of Inorganic Crystals

Advanced Intelligent Discovery, EarlyView.
We report a novel interpretation method for deep learning models based on feature extraction and clustering. Applying this method to an atomistic line graph neural network (ALIGNN) model trained on optical absorption spectra of 2,681 inorganic compounds obtained from first‐principles calculations, we successfully identify key factors underlying ...
Akira Takahashi, Yu Kumagai, Arata Takamatsu, Fumiyasu Oba   +3 more
wiley   +1 more source

Interpretable Machine Learning for Bandgap Prediction and Descriptor‐Guided Design Rules of Phosphates

Advanced Intelligent Discovery, EarlyView.
An explainable CatBoost model was trained to predict the bandgaps of 474 phosphate crystals based on composition and density descriptors. SHAP analysis identified two key variables—d‐electron‐count dispersion and atomic‐density dispersion—as the primary drivers of the model's predictions.
Wenhu Wang, Abudukadi Tudi, Ran An, Zhihua Yang   +3 more
wiley   +1 more source

Hydration Behavior of Tricalcium Silicate in Seawater Relevant Salt Systems: A Hybrid Study with the Aid of Machine Learning

Advanced Intelligent Discovery, EarlyView.
The hydration behavior of C3S in seawater‐relevant solutions is studied based on experiments, boundary nucleation and growth (BNG) modeling, and machine learning. The main ions included in seawater modify hydration mechanisms, with MgCl2 showing the strongest acceleration effect at the same concentration.
Yanjie Sun, Chen Zhang, Ting Zhang, Mengze Hong, Peiliang Shen, Chi Sun Poon, Gang Li   +6 more
wiley   +1 more source