Advanced Intelligent Discovery, EarlyView.The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy +8 more
wiley +1 more source
M polynomial and degree based topological indices of six common synthetic polymers. [PDF]
Sci RepGeorge N, Arcot U, Palanisamy BD.
europepmc +1 more source
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
Explaining the Origin of Negative Poisson's Ratio in Amorphous Networks With Machine Learning
Advanced 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
A Prediction-Enhanced Polynomial Kalman Filter Using Higher-Order Predictive Representations for State Estimation. [PDF]
Sensors (Basel)Long J, Zhang H, Wen C.
europepmc +1 more source
Composition‐Aware Cross‐Sectional Integration for Spatial Transcriptomics
Advanced Intelligent Discovery, EarlyView.Multi‐section spatial transcriptomics demands coherent cell‐type deconvolution, domain detection, and batch correction, yet existing pipelines treat these tasks separately. FUSION unifies them within a composition‐aware latent framework, modeling reads as cell‐type–specific topics and clustering in embedding space.
Qishi Dong +5 more
wiley +1 more source
Application of Sodium Polyacrylate Superabsorbent Polymer on Moisture Stability of Clay and Prediction of the Suction Potential of the Mixture. [PDF]
Polymers (Basel)Jafari E, Huang J, Johnson DW.
europepmc +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
An Autonomous Large Language Model‐Agent Framework for Transparent and Local Time Series Forecasting
Advanced Intelligent Discovery, EarlyView.Architecture of the proposed large language model (LLM)‐based agent framework for autonomous time series forecasting in thermal power generation systems. The framework operates through a vertical pipeline initiated by natural language queries from users, which are processed by the LLM Agent Core powered by Llama.cpp and a ReAct loop with persistent ...
William Gouvêa Buratto +5 more
wiley +1 more source
List 3-coloring on comb-convex and caterpillar-convex bipartite graphs. [PDF]
J Comb OptimŞen BB, Erlebach T, Yaşar Ö.
europepmc +1 more source