Related papers: Transformers Discover Molecular Structure Without …

Graph neural networks (GNNs) are the most widely adopted model in graph-structured data oriented learning and representation. Despite their extraordinary success in real-world applications, understanding their working mechanism by theory is…

The dominant paradigm for machine learning on graphs uses Message Passing Graph Neural Networks (MP-GNNs), in which node representations are updated by aggregating information in their local neighborhood. Recently, there have been…

Endowing robots with human-like physical reasoning abilities remains challenging. We argue that existing methods often disregard spatio-temporal relations and by using Graph Neural Networks (GNNs) that incorporate a relational inductive…

The present paradigm in design and modelling of lattice architected mechanical metamaterials is mostly limited to traditional numerical methods like finite element analysis. Recently, the use of machine learning and artificial intelligence…

Graph Neural Networks (graph NNs) are a promising deep learning approach for analyzing graph-structured data. However, it is known that they do not improve (or sometimes worsen) their predictive performance as we pile up many layers and add…

Graph Convolutional Neural Networks (Graph CNNs) are generalizations of classical CNNs to handle graph data such as molecular data, point could and social networks. Current filters in graph CNNs are built for fixed and shared graph…

Graph neural networks (GNNs) have gained traction over the past few years for their superior performance in numerous machine learning tasks. Graph Convolutional Neural Networks (GCN) are a common variant of GNNs that are known to have high…

While Graph Neural Networks (GNNs) excel on graph-structured data, their performance is fundamentally limited by the quality of the observed graph, which often contains noise, missing links, or structural properties misaligned with GNNs'…

Recent advancements in graph learning have revolutionized the way to understand and analyze data with complex structures. Notably, Graph Neural Networks (GNNs), i.e. neural network architectures designed for learning graph representations,…

Recently the Transformer structure has shown good performances in graph learning tasks. However, these Transformer models directly work on graph nodes and may have difficulties learning high-level information. Inspired by the vision…

Graph Neural Networks (GNNs) have demonstrated commendable performance for graph-structured data. Yet, GNNs are often vulnerable to adversarial structural attacks as embedding generation relies on graph topology. Existing efforts are…

Pretrained Graph Neural Networks have been widely adopted for various molecular property prediction tasks. Despite their ability to encode structural and relational features of molecules, traditional fine-tuning of such pretrained GNNs on…

Message passing neural networks (MPNNs) operate on graphs by exchanging information between neigbouring nodes. MPNNs have been successfully applied to various node-, edge-, and graph-level tasks in areas like molecular science, computer…

Graph generation is a critical task in numerous domains, including molecular design and social network analysis, due to its ability to model complex relationships and structured data. While most modern graph generative models utilize…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Graph Neural Networks (GNNs) are emerging as powerful tools for nonlinear Model Order Reduction (MOR) of time-dependent parameterized Partial Differential Equations (PDEs). However, existing methodologies struggle to combine geometric…

Graph neural networks (GNNs) are a type of neural network capable of learning on graph-structured data. However, training GNNs on large-scale graphs is challenging due to iterative aggregations of high-dimensional features from neighboring…

The difficult problem of relating the static structure of glassy liquids and their dynamics is a good target for Machine Learning, an approach which excels at finding complex patterns hidden in data. Indeed, this approach is currently a hot…

Pre-trained graph neural networks (GNNs) transfer well, but adapting them to downstream tasks remains challenging due to mismatches between pre-training objectives and task requirements. Graph prompt tuning offers a parameter-efficient…

Integrating the structural inductive biases of Graph Neural Networks (GNNs) with the global contextual modeling capabilities of Transformers represents a pivotal challenge in graph representation learning. While GNNs excel at capturing…