Related papers: Directional Message Passing for Molecular Graphs

This work proposes a geometric insight into equivariant message passing on Riemannian manifolds. As previously proposed, numerical features on Riemannian manifolds are represented as coordinate-independent feature fields on the manifold. To…

Recent advances in machine learning for molecules exhibit great potential for facilitating drug discovery from in silico predictions. Most models for molecule generation rely on the decomposition of molecules into frequently occurring…

Graph Neural Networks (GNNs) traditionally employ a message-passing mechanism that resembles diffusion over undirected graphs, which often leads to homogenization of node features and reduced discriminative power in tasks such as node…

We propose Scalable Message Passing Neural Networks (SMPNNs) and demonstrate that, by integrating standard convolutional message passing into a Pre-Layer Normalization Transformer-style block instead of attention, we can produce…

When studying interacting systems, computing their statistical properties is a fundamental problem in various fields such as physics, applied mathematics, and machine learning. However, this task can be quite challenging due to the…

By conceiving physical systems as 3D many-body point clouds, geometric graph neural networks (GNNs), such as SE(3)/E(3) equivalent GNNs, have showcased promising performance. In particular, their effective message-passing mechanics make…

Graph Neural Networks (GNNs) have demonstrated strong performance in graph mining tasks due to their message-passing mechanism, which is aligned with the homophily assumption that adjacent nodes exhibit similar behaviors. However, in many…

We examine a situation in which an information-carrying signal is sent from two sources to a common receiver. The radiation travels through free space in the presence of noise. The information resides in a relationship between the two…

We proposed the molecular hyper-message passing network (MolHMPN) that predicts the properties of a molecule with prior knowledge-guided subgraph. Modeling higher-order connectivities in molecules is necessary as changes in both the…

Spectral Graph Convolutional Networks (spectral GCNNs), a powerful tool for analyzing and processing graph data, typically apply frequency filtering via Fourier transform to obtain representations with selective information. Although…

We present GPS++, a hybrid Message Passing Neural Network / Graph Transformer model for molecular property prediction. Our model integrates a well-tuned local message passing component and biased global attention with other key ideas from…

Spherical equivariant graph neural networks (EGNNs) provide a principled framework for learning on three-dimensional molecular and biomolecular systems, where predictions must respect the rotational symmetries inherent in physics. These…

Graphical models use the intuitive and well-studied methods of graph theory to implicitly represent dependencies between variables in large systems. They can model the global behaviour of a complex system by specifying only local factors.…

Accurate molecular property prediction is central to drug discovery, yet graph neural networks often underperform in data-scarce regimes and fail to surpass traditional fingerprints. We introduce cross-graph inter-message passing (XIMP),…

Graph Neural Networks (GNNs) have become a popular approach for various applications, ranging from social network analysis to modeling chemical properties of molecules. While GNNs often show remarkable performance on public datasets, they…

Graph Neural Networks (GNNs) have proven to be highly effective in various graph learning tasks. A key characteristic of GNNs is their use of a fixed number of message-passing steps for all nodes in the graph, regardless of each node's…

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

Many applications in traffic, civil engineering, or electrical engineering revolve around edge-level signals. Such signals can be categorized as inherently directed, for example, the water flow in a pipe network, and undirected, like the…

Message passing is the dominant paradigm in Graph Neural Networks (GNNs). The efficiency of message passing, however, can be limited by the topology of the graph. This happens when information is lost during propagation due to being…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…