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graph neural networks

1,891 papers

#graph neural networks Open access Nov 2026

Scalable physics-embedded graph neural networks for million-node thermal-fluid digital twins of converter transformers

Real-time artificial intelligence (AI) digital twins for heavy power equipment require high-fidelity forward simulation for anomaly detection, yet traditional solvers suffer from prohibitive latencies. To bridge this gap, we present a physics-embedded deep learning framework achieving an approximate 970-fold accelerati...

Yong-Hao Zhang, Fu-Qiang Ren, Hong-Shun Liu et al. · 0 citations
#graph neural networks Open access Sep 2026

HJXiangLab/EdenGNN: v0.1.2

EdenGNN (Equivariant Density Graph Neural Network) is an open framework for accurate and efficient charge density prediction. Integrated with DFT softwares, it can predict electronic structures directly from atomic configurations.

Xiwen Li · 0 citations
#graph neural networks Open access Sep 2026

Analysis of Multimodal Heterogeneous Graph Transformers for Reconstructing Social Network Structures Based on Open-Source Data

In this paper, transformer-based graph neural networks are applied across different data types, such as text, images, and metadata, to automatically infer the structure of social networks from publicly available OSINT data. A pipeline was built that first processes text with BERT and images with ResNet, then combines t...

Azat Abutalifov, Anel Aidos, Assel Mukasheva et al. · 0 citations
#graph neural networks Open access Sep 2026

Machine-Learned Potentials for Accelerated CCSD(T)-level Evaluations: Applications to OH(H2O)n

An end-to-end machine learning workflow for the development of potential energy surfaces at the DLPNO-CCSD(T)/aug-cc-pVTZ level is described and applied to hydroxide-water complexes with two to five water molecules. This workflow utilizes a two-part machine learning process, achieving both accuracy and efficiency by co...

Greta M. Jacobson, Chenrui Shao, Tanya I. Bakalov et al. · 0 citations
#graph neural networks Open access Sep 2026

Advanced Mathematical Models, Biomathematics and Spatial Bioinformatics for the Discovery of Novel Therapeutic Targets

Rational therapeutic target discovery and systems biology face a decisive epistemological challenge: the fragmentation between the kinetic dynamics of intracellular pathways and the spatial-geometric complexity of macromolecular interactions. This work outlines an integrated analytical architecture that overcomes this...

Enrico Catalano · 0 citations

Cross-Property Transfer Learning and Generative Crystal Design for Accelerated Discovery of Low-Thermal-Conductivity Materials.

Identifying crystalline materials with intrinsically low lattice thermal conductivity (κL) remains a major challenge in thermoelectric design due to complex phonon transport mechanisms and the limited availability of high-quality datasets. Although first-principles methods provide accurate κL predictions, their high co...

Harpriya Minhas, Rahul Kumar Sharma, Biswarup Pathak · 0 citations
#graph neural networks Open access Sep 2026

Artificial Intelligence in Healthcare and Drug Discovery: From Predictive Diagnostics to Precision Medicine

The integration of artificial intelligence (AI) and deep learning with the biomedical research marks a critical inflection point, shifting the paradigm from addressing symptoms to predicting and acting at the molecular level. In many diagnostic models, the chain reaction triggered by a chronic infection is often overlo...

Rohit Shamsundar Tawade, Abhijeet P. Goad, Maryston Gregory Sequeira, Dr. Anupam Kumar · 0 citations
#graph neural networks Open access Sep 2026

Artificial Intelligence in Healthcare and Drug Discovery: From Predictive Diagnostics to Precision Medicine

The integration of artificial intelligence (AI) and deep learning with the biomedical research marks a critical inflection point, shifting the paradigm from addressing symptoms to predicting and acting at the molecular level. In many diagnostic models, the chain reaction triggered by a chronic infection is often overlo...

Rohit Shamsundar Tawade, Abhijeet P. Goad, Maryston Gregory Sequeira, Dr. Anupam Kumar · 0 citations
#graph neural networks Open access Sep 2026

GNN- ω PBE: Range-Separation Parameters Learned from Three-Dimensional Structures

Range-separated hybrid (RSH) functionals improve density functional theory (DFT) for modeling organic semiconducting molecules by reducing self-interaction and delocalization errors, but their accuracy depends critically on the range-separation parameter (ω). Although our previously developed ML-ωPBE functional gener...

Xi Cheng, Si-Qi Chen, Xian-Qi Deng et al. · 0 citations
#graph neural networks Open access Sep 2026

Graph-Aware and Sequence-Aware Multimodal Deep Learning Framework for Cancer Detection and Risk Analysis from Medical Imaging

Early and accurate cancer detection from medical imaging remains challenging because clinically relevant evidence is distributed across local image appearance, structural relationships between suspicious regions, and ordered imaging context. This study proposes a graph-aware and sequence-aware deep learning framework t...

Chetanpal Singh, Santoso Wibowo, S. Grandhi et al. · 0 citations
#graph neural networks Open access Sep 2026

Artificial Intelligence in Healthcare and Drug Discovery: From Predictive Diagnostics to Precision Medicine

The integration of artificial intelligence (AI) and deep learning with the biomedical research marks a critical inflection point, shifting the paradigm from addressing symptoms to predicting and acting at the molecular level. In many diagnostic models, the chain reaction triggered by a chronic infection is often overlo...

Rohit Shamsundar Tawade, Abhijeet P. Goad, Maryston Gregory Sequeira, Dr. Anupam Kumar · 0 citations
#graph neural networks Book Open access Sep 2026

A Neural Approach for Incomplete Argumentation Frameworks

Incomplete Argumentation Frameworks (IAFs) provide an intuitive modelling of argumentative scenarios where uncertainty exists regarding which arguments and attacks will be used in a debate. A significant limitation of expressive frameworks like IAFs is their high theoretical complexity, which renders exact reasoning al...

Cassandre Azeau, Jean-Guy Mailly · 0 citations

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Microsoft Research Blog Jul 13, 2026

Verifying Rust cryptography in SymCrypt, from standards to code

Cryptographic code supports vital protections in modern computing systems. Learn how a new method helps verify code as developers write it while preserving speed and adaptability as it gets implemented and evolves. The post Verifying Rust cryptography in SymCrypt, from standards to code appeared first on Microsoft Research.

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