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graph neural networks

1,893 papers

#graph neural networks Open access Sep 2026

Stacked 2D-3D GNN for Multi-Label GHS Hazard Classification

Code, dataset and trained weights for a stacked 2D-3D graph neural network that predicts all 22 consolidated GHS hazard classes simultaneously from molecular structure.

Dahee Kim, Seungho Jung · 0 citations
#graph neural networks Open access Sep 2026

Relational Graph Neural Networks with Contextualized Edge Embeddings

Graph Neural Networks (GNNs) have demonstrated remarkable success in various domains, including social network analysis, drug discovery, and recommendation systems. However, traditional GNNs often treat edges as static features, failing to capture the dynamic and contextual nature of relationships within a graph. This...

Jincheng Zhang · 0 citations
#graph neural networks Open access Sep 2026

GNN-Flash: A Hybrid Graph Neural Network Framework for Bypassing Stability Analysis in Two-Phase Flash Calculations with Generalization to Unseen Mixtures

Abstract Flash calculations are fundamental for determining phase behavior under specified thermodynamic conditions. Conventional approaches rely on iterative procedures, including phase stability analysis and phase-split calculations, which are computationally demanding due to the nonlinear nature of the governing equ...

Guilherme Hilário, Reza Arefidamghani, Gustavo Eduardo Oviedo Celis et al. · 0 citations
#graph neural networks Open access Sep 2026

Distributed Theorem Proving via Graph Neural Networks

Automated theorem proving (ATP) is a cornerstone of artificial intelligence, aiming to mechanize mathematical reasoning. However, traditional ATP systems often struggle with scalability and efficiency, particularly for complex theorems. This paper proposes a novel approach utilizing Graph Neural Networks (GNNs) to addr...

Jincheng Zhang · 0 citations
#graph neural networks Open access Sep 2026

Based on Cognitive Maps: Neural Networks (BCNN)

This paper introduces the Based on Cognitive Maps (BCNN) framework, a novel approach to neural network design that leverages cognitive maps for knowledge representation and reasoning. Traditional neural networks often struggle with representing complex relationships and performing logical inference, particularly in dom...

Jincheng Zhang · 0 citations
#graph neural networks Open access Sep 2026

Graph Neural Networks with Latent State Representation Learning

This paper addresses the limitations of existing Graph Neural Networks (GNNs) concerning the effective capture of underlying latent structural information within graphs. We propose a novel architecture incorporating a latent state representation learning module within the GNN framework. This module enables nodes to lea...

Jincheng Zhang · 0 citations
#graph neural networks Open access Sep 2026

Graph-Based Data Processing Inspired by Biological Neural Networks

This paper explores a novel approach to graph-based data processing by drawing inspiration from biological neural networks. Traditional graph neural networks (GNNs) often rely on manually designed network architectures, which can be computationally expensive and may not optimally capture the inherent structure of graph...

Jincheng Zhang · 0 citations
#graph neural networks Open access Sep 2026

Neural Symbolic Reasoning Engine for Dynamic Knowledge Graph Construction

This paper proposes a novel approach to knowledge graph construction by integrating neural symbolic reasoning engines. The core idea is to leverage the strengths of both neural networks (specifically Transformer-based models for reasoning) and traditional knowledge graph reasoning techniques. We introduce a dynamic kno...

Jincheng Zhang · 0 citations
#graph neural networks Open access Sep 2026

Temporal Graph Embeddings for Predictive Maintenance

Predictive maintenance (PM) aims to anticipate equipment failures and schedule maintenance proactively, minimizing downtime and operational costs. Traditional PM approaches often rely on static data and historical failure patterns. However, equipment systems are dynamic and evolve over time, influenced by operational c...

Jincheng Zhang · 0 citations
#graph neural networks Open access Sep 2026

基于图的自适应拓扑优化算法

This paper presents a novel algorithm for neural network structure optimization based on graph theory. Traditional approaches often focus on static topology changes, while this method dynamically adjusts the graph's topology to adapt to data distribution. The core of the algorithm lies in representing the neural networ...

Jincheng Zhang · 0 citations

Systematic Evaluation of Graph Neural Networks for Ligand-Based Virtual Screening on ChEMBL Datasets

The performance of target-specific, ligand-based virtual screening models is strongly influenced by dataset characteristics, including data availability, class imbalance, and evaluation strategies. In this work, we perform a systematic evaluation of graph neural networks (GNNs) using a ChEMBL-derived dataset spanning...

Hai-Han Liu, Jia-Qi Lin, Ying Fan et al. · 0 citations
#graph neural networks Open access Sep 2026

基于自适应的图神经网络的图结构建模

This paper presents a novel approach to graph representation learning utilizing an adaptive neural network (ANN) for graph structure modeling. Traditional graph neural networks often suffer from static representations, failing to adapt to evolving graph structures. We propose a dynamically adjusting ANN architecture th...

Jincheng Zhang · 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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