Results 61 to 70 of about 6,618 (260)

Diffusion‐Based Generative Model With Scaffold‐Hopping Strategy Yields Highly Potent Bioactive Molecules

Advanced Science, EarlyView.
SMarT‐Diff introduces a multi‐objective generative paradigm that integrates scaffold hopping with structure‐aware scoring to enable controlled exploration beyond the training distribution. The framework consistently balances drug‐likeness, synthesizes accessibility and bioactivity, yielding chemically diverse candidates with enhanced properties.
Yuwei Yang, Xiaoqing Gong, Shukai Gu, Jing Li, Bo Liu, Yanan Tian, Qianqian Zhang, Xiaojun Yao, Huanxiang Liu   +8 more
wiley   +1 more source

AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling

Advanced Science, EarlyView.
This review unites experiments, physics‐based simulations, and AI as a synergistic triad for protein dynamics modeling. It highlights integrative strategies, resolves sampling and forcefield bottlenecks, and outlines challenges and future directions for accurate, interpretable conformational ensemble prediction.
Chen Shi, Minying Low, Peng Xiu, Kresten Lindorff‐Larsen, Yong Wang   +4 more
wiley   +1 more source

Guide to Spectral Proper Orthogonal Decomposition

AIAA Journal, 2020
This paper discusses the spectral proper orthogonal decomposition and its use in identifying modes, or structures, in flow data.
Schmidt, Oliver T., Colonius, Tim
openaire   +2 more sources

Mixed‐Polymer Hole Transport Layers Reinforce Au‐Anode Top Emitting Perovskite Light Emitting Diodes

Advanced Science, EarlyView.
Au‐anode corrosion is shown to occur rapidly under voltage bias in MAPbI3 perovskite LEDs. Resulting Au+ migration quickly leads to device shorting and unstable emission during constant current driving. We demonstrate that using a simple mixed‐polymer hole transport layer containing polyTPD and PVK can reduce Au‐corrosion and stabilize LED operation ...
James C. Loy, Jisu Hong, Tuo Hu, Xu He, Antoine Kahn, Barry P. Rand   +5 more
wiley   +1 more source

Proper orthogonal decomposition for optimality systems [PDF]

ESAIM: Mathematical Modelling and Numerical Analysis, 2008
The authors consider optimal control problems of the form \[ \min J(y,u)\quad\text{s.t. }y_t(t)= F(y(t))+ B(u(t)),\;y(0)= y_0, \] where the differential equation is considered in weak form in a separable Hilbert space of functions. For this problems, a method is proposed which avoids the problem of unmodelled dynamics in the proper orthogonal ...
Kunisch, Karl, Volkwein, Stefan
openaire   +1 more source

A Phase‐Resolved Geometric Deep Learning Framework Maps Structural Determinants of Disease‐Associated Protein Aggregation and Guides Suppressor Design

Advanced Science, EarlyView.
SKALE 2.0 maps disease‐associated protein aggregation as a phase‐resolved structural process, linking mutation‐induced geometric perturbations to nucleation, elongation, and suppressor design. Across neurodegenerative proteins, the framework reveals cryptic aggregation vulnerabilities, separates phase‐concordant and phase‐switching mutations, and ...
Jia Shen Sio, Wei Xuan Wilson Loo, Yan Shan Loo, Wen Xin Tan, Hui Xuan Lim, Huitao Liu, Chen Seng Ng   +6 more
wiley   +1 more source

Advanced multiscale modal and frequency analysis of swirling spray flame near to lean blowout

Case Studies in Thermal Engineering
This study provides an in-depth characterization of Jet-A1 swirled flames' dynamics using advanced decomposition techniques on high-speed OH* chemiluminescence images. Research conducted in a 300-kW combustor with global fuel-to-air ratios Φ = 0.36, 0.24,
Maria Grazia De Giorgi, Pasquale Di Gloria, Donato Fontanarosa, Antonio Ficarella   +3 more
doaj   +1 more source

Fundamental Challenges, Physical Implementations, and Integration Strategies for Ising Machines in Large‐Scale Optimization Tasks

Advanced Electronic Materials, EarlyView.
Ising machines are emerging as specialized hardware solvers for computationally hard optimization problems. This review examines five major platforms—digital CMOS, analog CMOS, emerging devices, coherent optics, and quantum systems—highlighting physics‐rooted advantages and shared bottlenecks in scalability and connectivity.
Hyunjun Lee, Joon Pyo Kim, Sanghyeon Kim
wiley   +1 more source

Proper orthogonal decomposition analysis for two-oscillating grid turbulence with viscoelastic fluids

Advances in Mechanical Engineering, 2016
In this article, the experiments of two-oscillating grid turbulence with viscoelastic fluids were carried out using particle image velocimetry. Two classical drag-reducing additives with viscoelastic characteristics were chosen: polymer (polyacrylamide ...
Yue Wang, Wei-Hua Cai, Tong-Zhou Wei, Hong-Na Zhang, Lu Wang, Feng-Chen Li   +5 more
doaj   +1 more source

AI‐BioMech: Deep Learning Prediction of Mechanical Behavior in Aperiodic Biological Cellular Materials

Advanced Intelligent Discovery, EarlyView.
AI‐BioMech is a deep learning framework that predicts the mechanical behavior of biological cellular materials directly from 2D images. By replacing traditional finite element analysis with semantic segmentation, it identifies stress and strain distributions with 99% accuracy, offering a high‐speed, scalable alternative for analyzing complex, aperiodic
Haleema Sadia, Marcelo A. Dias, Parvez Alam   +2 more
wiley   +1 more source