Results 101 to 110 of about 37,604 (258)

Topology‐Aware Deep Learning on Higher‐Order Structures for Drug Response Prediction

Advanced Science, EarlyView.
We present TopDr, a topology‐aware deep learning framework that encodes both drugs and cell lines as multiscale simplicial complexes, capturing interactions at the 0‐, 1‐, and 2‐simplex levels. By jointly integrating local higher‐order neighborhoods and global topological structures, TopDr generates enriched representations for sensitivity prediction ...
Cong Shen, Guancen Lin, Chuan‐Shen Hu, Yong Wang   +3 more
wiley   +1 more source

Graph convolutional neural networks for text categorization

, 2018
Text categorization is the task of labelling text data from a predetermined set of thematic labels. In recent years, it has become of increasing importance as we generate large volumes of data and require the ability to search through these vast datasets
Lakhotia, Suyash
core  

De Novo Design of Membrane‐Targeting Antimicrobial Peptides Against Gram‐Negative Bacteria Using a Generative Artificial Intelligence Framework

Advanced Science, EarlyView.
Antimicrobial resistance caused by Gram‐negative bacteria remains difficult to overcome due to the protective outer membrane. To address this challenge, a multi‐condition constrained generative AI framework, GenMTAMP is proposed for de novo membrane‐targeting antimicrobial peptide design by integrating physicochemical and spatial structure descriptors.
Jingxiao Yu, Da‐Wen Sun, QingYi Wei, Yibing Zhang, Jidong Tang, Hongbin Pu   +5 more
wiley   +1 more source

A Relationship-Aware Feature Update Method for Enhanced Graph-Based Neural Networks

IEEE Access
This paper presents a novel feature update method that leverages the relationships among batch elements, addressing scenarios both with and without an external graph.
Conggui Huang
doaj   +1 more source

ProSiteHunter: A Unified Framework for Sequence‐Based Prediction of Protein‐Nucleic Acid and Protein‐Protein Binding Sites

Advanced Science, EarlyView.
This study proposed a unified sequence‐based framework for protein binding site prediction, which adopted a tri‐track semantic multi‐source feature fusion strategy to effectively capture diverse macromolecular interaction sites and further improved the accuracy of antibody‐antigen interaction prediction.
Dongliang Hou, Qihang Zhen, Zexin Lv, Xinyue Cui, Suhui Wang, Minghua Hou, Zhan Zhou, Xiaogen Zhou, Guijun Zhang   +8 more
wiley   +1 more source

Graph Convolutional Neural Networks for Histologic Classification of Pancreatic Cancer. [PDF]

Arch Pathol Lab Med, 2023
Wu W, Liu X, Hamilton RB, Suriawinata AA, Hassanpour S.   +4 more
europepmc   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Inverse link prediction with graph convolutional networks for knowledge-preserving sparsification in cheminformatics

Journal of Big Data
Large-scale cheminformatics datasets, such as those used in drug discovery and materials science, are often represented as dense similarity graphs; however, their complexity hinders scalable analysis and interpretability.
Elnaz Bangian Tabrizi, Mehrdad Jalali, Mahboobeh Houshmand   +2 more
doaj   +1 more source

Accurately Deciphering Tissue Heterogeneity From Spatial Multi‐Modal and Multi‐Omics With STransformer

Advanced Science, EarlyView.
STransformer is a unified deep learning framework designed to seamlessly accommodate a comprehensive landscape of spatial data. By simultaneously capturing short‐range cellular interactions and tissue‐wide semantic patterns, it extracts robust representations to accurately dissect complex tissue heterogeneity.
Xingyi Li, Jialuo Xu, Gaoyuan Du, Xiangting Jia, Dongmin Zhao, Chunyan Zhou, Kexin Xiao, Jia Gu, Junnan Zhu, Xuequn Shang   +9 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