Results 171 to 180 of about 296,500 (268)

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

Switchable Topological Polar Textures in Freestanding Ultrathin Ferroelectric Oxides. [PDF]

Nano Lett
Di Rino FN, Verhagen T.
europepmc   +1 more source

A Unifying Approach to Self‐Organizing Systems Interacting via Conservation Laws

Advanced Intelligent Discovery, EarlyView.
The article develops a unified way to model and analyze self‐organizing systems whose interactions are constrained by conservation laws. It represents physical/biological/engineered networks as graphs and builds projection operators (from incidence/cycle structure) that enforce those constraints and decompose network variables into constrained versus ...
F. Barrows, G. Zhang, S. Anand, Z. Chen, J. Lin, A. Desai, S. Martiniani, F. Caravelli   +7 more
wiley   +1 more source

A Classification of Intrinsic Ergodicity for Recognisable Random Substitution Systems. [PDF]

Commun Math Phys
Gohlke P, Mitchell A.
europepmc   +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

DSS-PPI: a self-supervised graph learning framework for protein-protein interaction prediction via multimodal sequence semantics. [PDF]

BMC Genomics
Li S, Wang Y, Zhang H, Xing X, Shao Y, Qi Z.   +5 more
europepmc   +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

Electric-Current-Assisted Nucleation of Zero-Field Hopfion Rings. [PDF]

Adv Mater
Chen X, Song D, Rybakov FN, Kiselev NS, Li L, Shi W, Wu R, Fu X, Eriksson O, Blügel S, Dunin-Borkowski RE, Du H, Zheng F.   +12 more
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

Topological data analysis and topological deep learning beyond persistent homology: a review. [PDF]

Artif Intell Rev
Su Z, Liu X, Hamdan LB, Maroulas V, Wu J, Carlsson G, Wei GW, Wei GW.   +7 more
europepmc   +1 more source