Results 171 to 180 of about 616,595 (258)

Why Physics Still Matters: Improving Machine Learning Prediction of Material Properties With Phonon‐Informed Datasets

open access: yesAdvanced Intelligent Discovery, EarlyView.
Phonons‐informed machine‐learning predictive models are propitious for reproducing thermal effects in computational materials science studies. Machine learning (ML) methods have become powerful tools for predicting material properties with near first‐principles accuracy and vastly reduced computational cost.
Pol Benítez   +4 more
wiley   +1 more source

The Interoperability Challenge in DFT Workflows Across Implementations

open access: yesAdvanced Intelligent Discovery, EarlyView.
Interoperability and cross‐validation remain major challenges in the computational materials science. In this work, we introduce a common input/output standard that enables internal translation across multiple workflow managers—AiiDA, PerQueue, Pipeline Pilot, and SimStack—while producing results in a unified schema.
Simon K. Steensen   +13 more
wiley   +1 more source

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

open access: yesAdvanced 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   +6 more
wiley   +1 more source

Solving Data Overlapping Problem Using A Class‐Separable Extreme Learning Machine Auto‐Encoder

open access: yesAdvanced Intelligent Systems, Volume 7, Issue 3, March 2025.
The overlapping and imbalanced data in classification present key challenges. Class‐separable extreme learning machine auto‐encoding (CS‐ELM‐AE) is proposed, which is an enhancement of ELM‐AE that better handles overlapping data by clustering points from the same class together. Applying oversampling addresses imbalanced data.
Ekkarat Boonchieng, Wanchaloem Nadda
wiley   +1 more source

Home - About - Disclaimer - Privacy