Results 171 to 180 of about 5,428,738 (277)
Materials informatics for self-assembly of functionalized organic precursors on metal surfaces. [PDF]
Nat Commun, 2018 Packwood DM, Hitosugi T.
europepmc +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 +4 more
wiley +1 more source
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 +4 more
wiley +1 more source
Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective. [PDF]
Sci Rep, 2015 Pilania G, Gubernatis JE, Lookman T.
europepmc +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 +5 more
wiley +1 more source
Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation
Advanced Intelligent Discovery, EarlyView.Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei +9 more
wiley +1 more source
Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.OxSpred, an eXtreme‐Gradient‐Boosting‐‐based supervised learning model, accurately annotates oxidative stress in innate immune cells at the single‐cell level, providing interpretable embeddings with significant biological relevance. This innovative tool revolutionizes the understanding of innate immune cell functions during inflammation and enhances ...
Po‐Yuan Chen, Tai‐Ming Ko
wiley +1 more source
Application of Materials Informatics to Materials Design
Journal of The Surface Finishing Society of Japan, 2021 openaire +2 more sources
Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers
Advanced 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
Accelerating Materials Discovery: A Review of Machine Learning in X‐Ray Absorption Spectroscopy
Advanced Intelligent Systems, EarlyView.This review systematically details how machine learning transforms X‐ray absorption spectroscopy (XAS) analysis. It covers advanced deep learning architectures for structure‐spectra mapping and inverse tasks, while discussing key challenges like the simulation‐to‐reality gap.
Melaku Lake Tegegne +5 more
wiley +1 more source