Results 171 to 180 of about 147,000 (286)

FIRE‐GNN: Force‐Informed, Relaxed Equivariance Graph Neural Network for Rapid and Accurate Prediction of Surface Properties

open access: yesAdvanced Intelligent Discovery, EarlyView.
This study introduces FIRE‐GNN, a force‐informed, relaxed equivariant graph neural network for predicting surface work functions and cleavage energies from slab structures. By incorporating surface‐normal symmetry breaking and machine learning interatomic potential‐derived force information, the approach achieves state‐of‐the‐art accuracy and enables ...
Circe Hsu   +5 more
wiley   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

open access: yesAdvanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy   +8 more
wiley   +1 more source

Machine Learning Driven Inverse Design of Broadband Acoustic Superscattering

open access: yesAdvanced Intelligent Discovery, EarlyView.
Multilayer acoustic superscatterers are designed using machine learning to achieve broadband superscattering and strong sound insulation. By incorporating a weighted mean absolute error into the loss function, the forward and inverse neural networks accurately map structural parameters to spectral responses.
Lijuan Fan, Xiangliang Zhang, Ying Wu
wiley   +1 more source

Harnessing Machine Learning to Understand and Design Disordered Solids

open access: yesAdvanced Intelligent Discovery, EarlyView.
This review maps the dynamic evolution of machine learning in disordered solids, from structural representations to generative modeling. It explores how deep learning and model explainability transform property prediction into profound physical insight.
Muchen Wang, Yue Fan
wiley   +1 more source

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

Molecule by Molecule Characterization of a Polymer Molecular Mass Distribution via Mass Photometry

open access: yesAngewandte Chemie, EarlyView.
Mass photometry (MP) was utilized to achieve label‐free, molecule‐by‐molecule measurement of the full polymer molecular mass distribution (MMD) of a synthetic polymer without the need for sample fractionation. The ability to elucidate the full MMD in minutes, as opposed to having only specific moments of the MMD acquired in hours via chromatography ...
Rachel Czerwinski   +5 more
wiley   +2 more sources

Ensemble Entropy with Adaptive Deep Fusion for Short-Term Power Load Forecasting. [PDF]

open access: yesEntropy (Basel)
Wang Y   +7 more
europepmc   +1 more source

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