Results 61 to 70 of about 123 (119)
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 +4 more
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
Advanced Intelligent Discovery, EarlyView.This article outlines how artificial intelligence could reshape the design of next‐generation transistors as traditional scaling reaches its limits. It discusses emerging roles of machine learning across materials selection, device modeling, and fabrication processes, and highlights hierarchical reinforcement learning as a promising framework for ...
Shoubhanik Nath +4 more
wiley +1 more source
AI‐Driven Cancer Multi‐Omics: A Review From the Data Pipeline Perspective
Advanced Intelligent Discovery, EarlyView.The exponential growth of cancer multi‐omics data brings opportunities and challenges for precision oncology. This review systematically examines AI's role in addressing these challenges, covering generative models, integration architectures, Explainable AI for clinical trust, clinical applications, and key directions for clinical translation.
Shilong Liu, Shunxiang Li, Kun Qian
wiley +1 more source
Large‐Scale Machine Learning to Screen for Small‐Molecule Senolytics
Advanced Intelligent Discovery, EarlyView.A consistent workflow underpins all experiments in this study. A dedicated model‐selection dataset first identifies optimal hyperparameters for each algorithm. Models are then trained and rigorously evaluated on independent sets of molecules using the senolytic ratio SR. Comprehensive hyperparameter exploration across SMILES representations, task types,
Alexis Dougha +2 more
wiley +1 more source
Advanced Intelligent Discovery, EarlyView.Artificial intelligence is redefining network pharmacology (NP). By integrating knowledge graph engineering, geometric deep learning, multiomics anchoring, and generative reasoning, AI‐driven NP (AI‐NP) transforms static target mapping into dynamic, predictive modeling.
Cong Wang +9 more
wiley +1 more source
Angewandte Chemie, EarlyView.Within the same molecular length scale, antiaromatic s‐indacene exhibits a marked increase in conductance compared to its aromatic benzodithiophene counterpart. Notably, the inherently small HOMO–LUMO gap of antiaromatic systems maintains a certain level of conductance even in the presence of cross‐conjugation.
Ching‐Piao Chu +8 more
wiley +2 more sources
Advanced Intelligent Systems, EarlyView.We present a novel AI‐integrated implantation‐on‐chip platform that enables mimicking and monitoring the maternal–fetal interactions at the early phases of human embryo implantation with high spatiotemporal resolution. The complexity of the trophoblast invasion process was addressed by conducting the analysis at global (rate of invasion) and local ...
Joanna Filippi +12 more
wiley +1 more source
Angewandte Chemie, EarlyView.Leigh's metal‐free active template‐based SNAr of an amine on halogenopyridiniums, in the presence of a crown ether, successfully afforded 4‐aminopyridinium‐containing rotaxanes. Further molecular machinery was carried out by deprotonation‐then‐carbamoylation of the conjugated amino moiety.
Ivaylo Stoyanov +2 more
wiley +2 more sources