Results 31 to 40 of about 10,726 (213)

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

Convex hulls, oracles, and homology

Journal of Symbolic Computation, 2004
This paper presents a new algorithm for the convex hull problem, which is based on a reduction to a combinatorial decision problem POLYTOPE-COMPLETENESS-COMBINATORIAL, which in turn can be solved by a simplicial homology computation. Like other convex hull algorithms, our algorithm is polynomial (in the size of input plus output) for simplicial or ...
Michael Joswig, Günter M. Ziegler
openaire   +2 more sources

A Highly Hydrophilic Air Electrode With Water‐Induced Surface Reconstruction for Efficient Reversible Protonic Ceramic Cell at Low Water Partial Pressures

Advanced Energy Materials, EarlyView.
This work demonstrates a new strategy for reversible protonic ceramic cells (R‐PCCs). By developing highly hydrophilic oxides, efficient operation is achieved under low water vapor pressures while maintaining high performance and stability. This approach addresses the challenge of hydrogen production in freshwater‐scarce regions.
Nai Shi, Yun Xie, Xueyu Hu, Junji Hyodo, Chun‐Kuo Peng, Gaopeng Zhou, Hanwen Liu, Bingbing Qiu, Daqin Guan, Jiayi Tang, Yan‐Gu Lin, Ranran Peng, Moses Oludayo Tadé, Meilin Liu, Yoshihiro Yamazaki, Zongping Shao   +15 more
wiley   +1 more source

Universally Accurate or Specifically Inadequate? Stress‐Testing General Purpose Machine Learning Interatomic Potentials

Advanced Intelligent Discovery, EarlyView.
We investigate MACE‐MP‐0 and M3GNet, two general‐purpose machine learning potentials, in materials discovery and find that both generally yield reliable predictions. At the same time, both potentials show a bias towards overstabilizing high energy metastable states. We deduce a metric to quantify when these potentials are safe to use.
Konstantin S. Jakob, Karsten Reuter, Johannes T. Margraf   +2 more
wiley   +1 more source

Convex hulls in polygonal domains

, 2018
16th Scandinavian Symposium and Workshops on Algorithm Theory (SWAT 2018)
Barba, Luis, Hoffmann, Michael, Korman, Matias, Pilz, Alexander   +3 more
openaire   +4 more sources

Macrophage Phenotype Detection Methodology on Textured Surfaces via Nuclear Morphology Using Machine Learning

Advanced Intelligent Discovery, EarlyView.
A novel machine learning approach classifies macrophage phenotypes with up to 98% accuracy using only nuclear morphology from DAPI‐stained images. Bypassing traditional surface markers, the method proves robust even on complex textured biomaterial surfaces. It offers a simpler, faster alternative for studying macrophage behavior in various experimental
Oleh Mezhenskyi, Kateryna Andriienkova, Tetyana Goldanova, Ezgi Antmen, Thibaut Soubrie, Nihal Engin Vrana   +5 more
wiley   +1 more source

Large Language Model in Materials Science: Roles, Challenges, and Strategic Outlook

Advanced Intelligent Discovery, EarlyView.
Large language models (LLMs) are reshaping materials science. Acting as Oracle, Surrogate, Quant, and Arbiter, they now extract knowledge, predict properties, gauge risk, and steer decisions within a traceable loop. Overcoming data heterogeneity, hallucinations, and poor interpretability demands domain‐adapted models, cross‐modal data standards, and ...
Jinglan Zhang, Xinyi Chen, Xu Ye, Yulin Yang, Bin Ai   +4 more
wiley   +1 more source

Interpretability and Representability of Commutative Algebra, Algebraic Topology, and Topological Spectral Theory for Real‐World Data

Advanced Intelligent Discovery, EarlyView.
This article investigates how persistent homology, persistent Laplacians, and persistent commutative algebra reveal complementary geometric, topological, and algebraic invariants or signatures of real‐world data. By analyzing shapes, synthetic complexes, fullerenes, and biomolecules, the article shows how these mathematical frameworks enhance ...
Yiming Ren, Guo‐Wei Wei
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

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