Results 171 to 180 of about 12,072,755 (252)

Gaussian Process Regression–Neural Network Hybrid with Optimized Redundant Coordinates: A New Simple Yet Potent Tool for Scientist's Machine Learning Toolbox

Advanced Intelligent Discovery, EarlyView.
A machine learning method, opt‐GPRNN, is presented that combines the advantages of neural networks and kernel regressions. It is based on additive GPR in optimized redundant coordinates and allows building a representation of the target with a small number of terms while avoiding overfitting when the number of terms is larger than optimal.
Sergei Manzhos, Manabu Ihara
wiley   +1 more source

Toward Predictable Nanomedicine: Current Forecasting Frameworks for Nanoparticle–Biology Interactions

Advanced Intelligent Discovery, EarlyView.
Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova, Michael Nicholls, Nicola Russo, Gueorgui Mihaylov, Konstantin Nikolic   +4 more
wiley   +1 more source

Harnessing Machine Learning to Understand and Design Disordered Solids

Advanced 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

Advanced 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, Cibrán López, Edgardo Saucedo, Teruyasu Mizoguchi, Claudio Cazorla   +4 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

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source

Multimodal Learning with Rashomon Analysis for Battery Discharge Capacity Prediction

Advanced Intelligent Discovery, EarlyView.
Multimodal fusion integrates composition, crystal‐structure, and radial‐distribution descriptors to predict battery discharge capacity. Rashomon analysis across near‐optimal models reveals that explanatory variation is structured rather than arbitrary, separating stable mechanistic signals from model‐contingent attributions and providing a more ...
Jue Gong, Lejia Wang, Tianqing Zhu, Keith Butler, Sichao Li   +4 more
wiley   +1 more source

Accelerating the Discovery of Proton Conducting Electrolytes via Machine Learning‐Enabled Literature Mining

Advanced Intelligent Discovery, EarlyView.
An end‐to‐end knowledge discovery framework is established to automate high‐precision property extraction from small, specialized literature corpora. Utilizing a domain‐specific bidirectional encoder representation from a transformer model and data augmentation, the system accurately extracts and structures electrolyte performance data, ultimately ...
Gaheun Shin, Seongho Lee, Seulchan Kim, Ho‐Il Ji, Joonhee Kang   +4 more
wiley   +1 more source

Current Standards of Monitoring Models in Healthcare Settings

Advanced Intelligent Discovery, EarlyView.
AI/ML‐enabled medical devices are entering clinical practice faster than monitoring standards mature. This review highlights gaps in postmarket surveillance, limited use of predetermined change‐control plans, and the need for ongoing performance tracking, drift detection, explainability, and workflow‐aware governance to support safer, more reliable ...
Alan Kay, Daljit Takher, Wenting Liu, Emily Wittrup, Gilbert S. Omenn, Kayvan Najarian   +5 more
wiley   +1 more source