Results 151 to 160 of about 127,719 (261)

Spectral Decomposition of Chemical Semantics for Activity Cliffs‐Aware Molecular Property Prediction

Advanced Science, EarlyView.
PrismNet mimics chemical intuition by functioning as a computational prism, refracting molecular graphs into complementary semantic views and spectral frequencies. This dual‐decomposition strategy effectively captures both global topologies and subtle “activity cliff” perturbations.
Chaoyang Xie, Junhu Xu, Guangyi Huang, Shihang Wang, Mutian He, Xinyu Dong, Huiyang Hong, Xiaojun Yao, Qi Wang, Yuquan Li   +9 more
wiley   +1 more source

Data‐Driven Feedback Identifies Focused Ultrasound Exposure Regimens for Improved Nanotheranostic Targeting of the Brain

Advanced Science, EarlyView.
Machine learning models predict in real time the onset of harmful microbubble collapse during microbubble‐enhanced focused ultrasound (MB‐FUS) and enable dynamic adjustment of sonication to prevent cavitation‐induced damage. This predictive control expands the safe operating window for bloodbrain barrier opening, enhancing nanoparticle delivery and ...
Hohyun Lee, Victor Menezes, Shiqin Zeng, Chulyong Kim, Cynthia M. Baseman, Jae Hyun Kim, Samhita Padmanabhan, Pranav Premdas, Naima Djeddar, Anton Bryksin, Nikhil Pandey, Pavlos Anastasiadis, Anthony J. Kim, Tobey J. MacDonald, Chetan Bettegowda, Graeme F. Woodworth, Felix J. Herrmann, Costas Arvanitis   +17 more
wiley   +1 more source

Multi‐View Biomedical Foundation Models for Molecule‐Target and Property Prediction

Advanced Science, EarlyView.
Molecular foundation models can provide accurate predictions for a large set of downstream tasks. We develop MMELON, an approach that integrates pre‐trained graph, image, and text foundation models and validate our multi‐view model on over 120 tasks, including GPCR binding.
Parthasarathy Suryanarayanan, Yunguang Qiu, Shreyans Sethi, Diwakar Mahajan, Hongyang Li, Yuxin Yang, Elif Eyigoz, Aldo Guzmán‐Sáenz, Daniel E. Platt, Timothy H. Rumbell, Kenney Ng, Sanjoy Dey, Myson Burch, Bum Chul Kwon, Pablo Meyer, Feixiong Cheng, Jianying Hu, Joseph A. Morrone   +17 more
wiley   +1 more source

Machine Learning‐Enhanced Analysis of Exosomal Surface Sialic Acid Using Surface‐Enhanced Raman Spectroscopy for Ovarian Cancer Diagnosis and Therapeutic Monitoring

Advanced Science, EarlyView.
Machine learning‐assisted surface‐enhanced Raman spectroscopy analysis of exosomal sialic acid for ovarian cancer diagnosis, as well as independent monitoring of exosomal sialic acid expression levels across different treatment periods, reveals a potential correlation with treatment response.
Lili Cong, Jiaqi Wang, Sijun Huang, Xiaxia Man, Yi Guo, Shuping Xu, Songling Zhang   +6 more
wiley   +1 more source

Retraction notice to "Enhancing lung cancer detection through hybrid features and machine learning hyperparameters optimization techniques" [Heliyon 10 (2024) e26192]. [PDF]

Heliyon
Li L, Yang J, Por LY, Khan MS, Hamdaoui R, Hussain L, Iqbal Z, Rotaru IM, Dobrotă D, Aldrdery M, Omar A.   +10 more
europepmc   +1 more source

Generating Dynamic Structures Through Physics‐Based Sampling of Predicted Inter‐Residue Geometries

Advanced Science, EarlyView.
While static structure prediction has been revolutionized, modeling protein dynamics remains elusive. trRosettaX2‐Dynamics is presented to address this challenge. This framework leverages a Transformer‐based network to predict inter‐residue geometric constraints, guiding conformation generation via physics‐based iterative sampling. The resulting method
Chenxiao Xiang, Wenkai Wang, Zhenling Peng, Jianyi Yang   +3 more
wiley   +1 more source

Improving air quality prediction using hybrid BPSO with BWAO for feature selection and hyperparameters optimization. [PDF]

Sci Rep
Sawah MS, Elmannai H, El-Bary AA, Lotfy K, Sheta OE.   +4 more
europepmc   +1 more source

Microscale Mapping of Fiber Strain and Damage in Composite Wrinkled Laminates Using Computed Tomography Assisted Wide‐Angle X‐Ray Scattering

Advanced Science, EarlyView.
This study combines full‐field tomography with diffraction mapping to quantify radial (ε002$\varepsilon _{002}$) and axial (ε100$\varepsilon _{100}$) lattice strain in wrinkled carbon‐fiber specimens for the first time. Radial microstrain gradients (−14.5 µεMPa$\varepsilon \mathrm{MPa}$−1) are found to signal damage‐prone zones ahead of failure, which ...
Hoang Minh Luong, James Trevarthen, Igor Dolbnya, Wadwan Singhapong, Nicholas Pilato, Richard Butler, Jiraphant Srisuriyachot, Alexander J. G. Lunt   +7 more
wiley   +1 more source

A CNN Hyperparameters Optimization Based on Particle Swarm Optimization for Mammography Breast Cancer Classification. [PDF]

J Imaging
Aguerchi K, Jabrane Y, Habba M, El Hassani AH.   +3 more
europepmc   +1 more source

Nanozymes Integrated Biochips Toward Smart Detection System

Advanced Science, EarlyView.
This review systematically outlines the integration of nanozymes, biochips, and artificial intelligence (AI) for intelligent biosensing. It details how their convergence enhances signal amplification, enables portable detection, and improves data interpretation.
Dongyu Chen, Wang Zheng, Zhihui Zhang, Shenping Yu, Xinxin Hang, Han Wu, Xiao‐Wei Xiang, Wei Mu, Yanli Jiao, Zaizai Dong, Lingqian Chang   +10 more
wiley   +1 more source