Results 161 to 170 of about 9,487,850 (308)

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

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

open access: yesAdvanced 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   +3 more
wiley   +1 more source

Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers

open access: yesAdvanced Intelligent Systems, EarlyView.
Artificial intelligence is transforming the discovery of functional materials by linking synthesis, characterization, simulation, and design in unified workflows. Advances in machine learning, autonomous experimentation, and foundation models are accelerating innovation across energy, electronics, and biomedicine, while revealing new frontiers for ...
Cristiano Malica   +38 more
wiley   +1 more source

Dynamic Behavioral Profiling for User Authentication Using Binary Pressure Sequences and Grip Patterns via a Soft Stacking Ensemble

open access: yesAdvanced Intelligent Systems, EarlyView.
A smartphone‐embedded fabric‐strip sensing interface captures side‐pressure sequences and grip‐position patterns for behavioral authentication. Probability‐based soft stacking integrates class‐wise predictive probabilities from multiple learners to improve verification‐style discrimination, supporting a sensor‐integrated mobile‐security framework that ...
Wonki Hong
wiley   +1 more source

Revealing Hidden Raman Signatures Through Attention‐Based Spectral Unmixing

open access: yesAdvanced Intelligent Systems, EarlyView.
Weak Raman signatures are recovered from background‐dominated spectra using a transformer‐based, reference‐free spectral unmixing AI framework. Self‐attention reconstructs substrate contribution directly from mixed data, enabling reliable extraction of previously inaccessible vibrational features.
Dmitriy A. Poteryayev   +9 more
wiley   +1 more source

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