Results 181 to 190 of about 218,805 (280)

Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation

Advanced Intelligent Discovery, EarlyView.
We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley   +1 more source

MSQPSO-Optimized MSCC-CAE for Sensor Fault Detection and Localization in Small Modular Reactors. [PDF]

Sensors (Basel)
Zhang W, Wan X, Li X, He Z, Luo M.
europepmc   +1 more source

Advanced Experiment Design Strategies for Drug Development

Advanced Intelligent Discovery, EarlyView.
Wang et al. analyze 592 drug development studies published between 2020 and 2024 that applied design of experiments methodologies. The review surveys both classical and emerging approaches—including Bayesian optimization and active learning—and identifies a critical gap between advanced experimental strategies and their practical adoption in ...
Fanjin Wang, Anthony Harker, Mohan Edirisinghe, Maryam Parhizkar   +3 more
wiley   +1 more source

Automatic text readability assessment for educational content based on graph representation learning. [PDF]

Sci Rep
Zhang L, Abhani J, B J, Yadav A, Ab Yajid MS, Mowafaq F, B B, Sahu PK, Vats S.   +8 more
europepmc   +1 more source

Toward Knowledge‐Guided AI for Inverse Design in Manufacturing: A Perspective on Domain, Physics, and Human–AI Synergy

Advanced Intelligent Discovery, EarlyView.
This perspective highlights how knowledge‐guided artificial intelligence can address key challenges in manufacturing inverse design, including high‐dimensional search spaces, limited data, and process constraints. It focused on three complementary pillars—expert‐guided problem definition, physics‐informed machine learning, and large language model ...
Hugon Lee, Hyeonbin Moon, Junhyeong Lee, Seunghwa Ryu   +3 more
wiley   +1 more source

Machine-Learning Ice Spectra: From 1 to 256 Features. [PDF]

J Chem Theory Comput
Shermukhamedov S, Kullgren J, Sethio D, Hermansson K.   +3 more
europepmc   +1 more source

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

Deep Learning for Predicting Late-Onset Breast Cancer Metastasis: The Single-Hyperparameter Grid Search (SHGS) Strategy for Meta-Tuning a Deep Feed-Forward Neural Network. [PDF]

Bioengineering (Basel)
Zhou Y, Arora-Jain O, Jiang X.
europepmc   +1 more source

A Generalized Framework for Data‐Efficient and Extrapolative Materials Discovery for Gas Separation

Advanced Intelligent Discovery, EarlyView.
This study introduces an iterative supervised machine learning framework for metal‐organic framework (MOF) discovery. The approach identifies over 97% of the best performing candidates while using less than 10% of available data. It generalizes across diverse MOF databases and gas separation scenarios.
Varad Daoo, Jayant K. Singh
wiley   +1 more source

How to parameterise an equivalent-circuit empirical battery model from time-domain data. [PDF]

MethodsX
Blyth M, Gupta A, Hales A.
europepmc   +1 more source