Results 51 to 60 of about 219 (185)

Deep Contrastive Learning for High‐Throughput Prediction of Drug Resistance Mutations from Sequences

Advanced Science, EarlyView.
This study presents DeepMutDTA, a deep learning framework aimed at predicting mutation‐induced changes in protein‐drug interactions and prioritizing variants potentially linked to drug resistance. Trained on large‐scale data, it incorporates SimSiam‐MuTF, a label‐aware contrastive fine‐tuning strategy that encourages separation between WT and MT ...
Xiaowen Hu, Pan Zhang, Shangqian Wu, Hao Sun, Minwei Li, Sophia Tsoka, Zizhang Sheng, Lei Deng   +7 more
wiley   +1 more source

In Situ X‐Ray Tomography and Acoustic Emission Monitoring of Damage Evolution in C/C‐SiC Composites Fabricated by Liquid Silicon Infiltration

Advanced Science, EarlyView.
This study investigates how the internal structure of fiber‐reinforced ceramic composites affects their resistance to damage. By combining 3D X‐ray imaging with acoustic emission monitoring during mechanical testing, it reveals how silicon distribution influences crack formation.
Yang Chen, Renato S. M. Almeida, Stefan Flauder, Guillaume Couégnat, Kamen Tushtev, Jürgen Horvath, Peter Wriggers, Kurosch Rezwan   +7 more
wiley   +1 more source

Solid Harmonic Wavelet Bispectrum for Image Analysis

Advanced Science, EarlyView.
The Solid Harmonic Wavelet Bispectrum (SHWB), a rotation‐ and translation‐invariant descriptor that captures higher‐order (phase) correlations in signals, is introduced. Combining wavelet scattering, bispectral analysis, and group theory, SHWB achieves interpretable, data‐efficient representations and demonstrates competitive performance across texture,
Alex Brown, Mathilda Avirett‐Mackenzie, Carolin Villforth, Georgios Exarchakis   +3 more
wiley   +1 more source

Neural Fields for Highly Accelerated 2D Cine Phase Contrast MRI

Advanced Science, EarlyView.
ABSTRACT 2D cine phase contrast (CPC) MRI provides quantitative information on blood velocity and flow within the human vasculature. However, data acquisition is time‐consuming, motivating the reconstruction of the velocity field from undersampled measurements to reduce scan times. In this work, neural fields are proposed as a continuous spatiotemporal
Pablo Arratia, Martin J. Graves, Mary McLean, Carolin Pirkl, Carola‐Bibiane Schönlieb, Timo Schirmer, Florian Wiesinger, Matthias J. Ehrhardt   +7 more
wiley   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

Data‐Driven Modeling of Composition–Processing–Microstructure Relations for Recycled Aluminum Cast Alloys

Advanced Science, EarlyView.
Interpretable machine learning reveals how composition and processing govern the formation and microstructural burden of Fe‐rich intermetallic compounds in recycled Al–Si–Fe–Mn alloys. By separating morphology selection from morphology‐conditioned burden partitioning, this framework shows that identical Fe contents can yield different intermetallic ...
Jaemin Wang, Waleed Mohammed, Dierk Raabe   +2 more
wiley   +1 more source

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

Backbone‐Length‐Optimized Inhibitors Deliver Long‐Retention Selectivity in Area‐Selective ALD of VO2

Advanced Science, EarlyView.
Area‐selective VO2 ALD is found to depend critically on inhibitor backbone length, which governs physisorption, chemisorption stability, and packing efficiency in a coupled manner. An intermediate backbone‐length achieves the best long‐retention selectivity, establishing a chemically and geometrically grounded design principle for small‐molecule ...
Hae Lin Yang, Eun Chong Cho, Minchan Kim, Hye In Park, Ga‐young Lee, Seunghwan Lee, Beomseok Kim, Changhwa Jung, Youngkwon Kim, Jin‐Seong Park   +9 more
wiley   +1 more source

Large‐Scale Growth of Self‐Poled Ferroelectric Rashba Semiconductor α‐GeTe(111) Thin Films: A Crucial Step Towards Future CMOS‐Compatible Ferroelectric Spintronic Devices

Advanced Science, EarlyView.
Ferroelectric Rashba semiconductors promise ultralow‐power devices but lack industry‐quality films. This work demonstrates CMOS‐compatible fabrication of high‐quality α‐GeTe(111) films via magnetron sputtering, enabled by a 5 nm Sb2Te3 seed layer. Structural and ferroelectric analyses show robust, switchable polarization comparable to MBE films, paving
Jules Lagrave, Nicolas Bernier, Thomas Jalabert, Yoann Brûlé, Damien Térébénec, Pierre Meilleur, Hervé Roussel, Jean‐Baptiste Dory, Oussama J. Mouawad, Thibault Chommaux, Cristian Mocuta, Dominique Thiaudière, Laurent Vila, Françoise Hippert, Pierre Noé   +14 more
wiley   +1 more source

Multi‐Axis Stretchable Zippers for Personalized Wound Healing

Advanced Science, EarlyView.
Multi‐axis stretchable zippers can adapt to complex wound morphologies and enable personalized wound treatment through programmable contraction. This morphological matching strategy helps accelerate wound closure, improve blood perfusion, promote epithelial regeneration, and enhance collagen remodeling, pioneering new directions for personalized and ...
Siyuan Cai, Guang Yao, Zijian Chen, Shiqi Zhou, Peisi Li, Liheng Lin, Huake Yang, Ziyi Zhou, Linbo Jin, Xingyi Gan, Chenzheng Zhou, Zhen Cai, Taisong Pan, Min Gao, Dongli Fan, Yuan Lin, Yiming Zhang   +16 more
wiley   +1 more source