Results 171 to 180 of about 140,830 (242)

From Word2Vec to Transformers: Text‐Derived Composition Embeddings for Filtering Combinatorial Electrocatalysts

open access: yesAdvanced Intelligent Discovery, EarlyView.
With the downstream filter held fixed, text‐derived composition representations produce distinct screening outcomes across 14 electrocatalyst libraries. Embedding model and composition encoding control the trade‐off between candidate reduction and preservation of the best measured current.
Lei Zhang, Markus Stricker
wiley   +1 more source

A Multistrategy AI‐Assisted Consensus Screening Pipeline for Discovery of Candidate p53 Monomer Binders

open access: yesAdvanced Intelligent Discovery, EarlyView.
An ultra‐fast small‐sample AI consensus pipeline combines co‐folding and docking to target structure‐lacking p53 monomers. Its optimal mini‐protein binder shows robust interfacial affinity and promising druggability, supplying unprecedented antitumor p53 templates.
Ningyao Li   +9 more
wiley   +1 more source

Current Standards of Monitoring Models in Healthcare Settings

open access: yesAdvanced 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

Catalyst‐Specialized Chemical Language Model Based on Transformer Variational Autoencoder for Catalyst Design and Discovery

open access: yesAdvanced Intelligent Discovery, EarlyView.
We present CatTransVAE, a catalyst‐specialized chemical language model (CLM) built on a transformer variational autoencoder (VAE), developed through pretraining on general compounds followed by fine‐tuning on diverse catalyst databases. A template‐guided generation framework is introduced to enable controlled catalyst design under structural ...
Apakorn Kengkanna, Masahito Ohue
wiley   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

open access: yesAdvanced 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

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