Results 201 to 210 of about 433,672 (329)

Sampling Strategy: An Overlooked Factor Affecting Artificial Intelligence Prediction Accuracy of Peptides’ Physicochemical Properties

open access: yesAdvanced Intelligent Discovery, EarlyView.
This study reveals that sampling strategy (i.e., sampling size and approach) is a foundational prerequisite for building accurate and generalizable AI models in peptide discovery. Reaching a threshold of 7.5% of the total tetrapeptide sequence space was essential to ensure reliable predictions.
Meiru Yan   +3 more
wiley   +1 more source

Data‐Driven High‐Throughput Volume Fraction Estimation From X‐Ray Diffraction Patterns

open access: yesAdvanced Intelligent Discovery, EarlyView.
Long exposure times and the need for manual evaluation limit the use of X‐ray diffraction in high‐throughput applications. This study presents a data‐driven approach addressing both issues. HiVE (a method for High‐throughput Volume fraction Estimation) performs composition estimation for high‐noise XRD patterns produced using polychromatic emission ...
Hawo H. Höfer   +6 more
wiley   +1 more source

Explaining the Origin of Negative Poisson's Ratio in Amorphous Networks With Machine Learning

open access: yesAdvanced Intelligent Discovery, EarlyView.
This review summarizes how machine learning (ML) breaks the “vicious cycle” in designing auxetic amorphous networks. By transitioning from traditional “black‐box” optimization to an interpretable “AI‐Physics” closed‐loop paradigm, ML is shown to not only discover highly optimized structures—such as all‐convex polygon networks—but also unveil hidden ...
Shengyu Lu, Xiangying Shen
wiley   +1 more source

Autonomous AI‐Driven Design for Skin Product Formulations

open access: yesAdvanced Intelligent Discovery, EarlyView.
This review presents a comprehensive closed‐loop framework for autonomous skin product formulation design. By integrating artificial intelligence‐driven experiment selection with automated multi‐tiered assays, the approach shifts development from trial‐and‐error to intelligent optimisation.
Yu Zhang   +5 more
wiley   +1 more source

Generalized skew-Cauchy distribution

open access: yes
In this work we investigate the generalized skew-symmetric distributions. Suppose Y is an absolutely continuous random variable symmetric about 0 with probability density function f and cumulative distribution function F. If a random variable X satisfies
Huang, Wen-Jang, Chen, Yan-Hau
core  

Interpretable Machine Learning for Bandgap Prediction and Descriptor‐Guided Design Rules of Phosphates

open access: yesAdvanced Intelligent Discovery, EarlyView.
An explainable CatBoost model was trained to predict the bandgaps of 474 phosphate crystals based on composition and density descriptors. SHAP analysis identified two key variables—d‐electron‐count dispersion and atomic‐density dispersion—as the primary drivers of the model's predictions.
Wenhu Wang   +3 more
wiley   +1 more source

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