相关论文: Molecule Graph Networks with Many-body Equivariant…

The relational model is a ubiquitous representation of big-data, in part due to its extensive use in databases. In this paper, we propose the Equivariant Entity-Relationship Network (EERN), which is a Multilayer Perceptron equivariant to…

Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials. In this work we extend the neural message passing model with an edge update…

Being able to identify regions within or around proteins, to which ligands can potentially bind, is an essential step to develop new drugs. Binding site identification methods can now profit from the availability of large amounts of 3D…

State-of-the-art deep learning systems often require large amounts of data and computation. For this reason, leveraging known or unknown structure of the data is paramount. Convolutional neural networks (CNNs) are successful examples of…

Multimodal brain networks characterize complex connectivities among different brain regions from both structural and functional aspects and provide a new means for mental disease analysis. Recently, Graph Neural Networks (GNNs) have become…

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…

Graph neural networks have recently achieved great successes in predicting quantum mechanical properties of molecules. These models represent a molecule as a graph using only the distance between atoms (nodes). They do not, however,…

The dipole moment is a physical quantity indicating the polarity of a molecule and is determined by reflecting the electrical properties of constituent atoms and the geometric properties of the molecule. Most embeddings used to represent…

Geometric graph neural networks (GNNs) that respect E(3) symmetries have achieved strong performance on small molecule modeling, but they face scalability and expressiveness challenges when applied to large biomolecules such as RNA and…

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials…

Previous work on symmetric group equivariant neural networks generally only considered the case where the group acts by permuting the elements of a single vector. In this paper we derive formulae for general permutation equivariant layers,…

Graph Neural Networks (GNNs) have become a prevailing tool for learning physical dynamics. However, they still encounter several challenges: 1) Physical laws abide by symmetry, which is a vital inductive bias accounting for model…

In the era of telecommunications, the increasing demand for complex and specialized communication systems has led to a focus on improving physical layer communications. Artificial intelligence (AI) has emerged as a promising solution avenue…

The study of molecule-target interaction is quite important for drug discovery in terms of target identification, hit identification, pathway study, drug-drug interaction, etc. Most existing methodologies utilize either biomedical network…

Accurately predicting 3D structures and dynamics of physical systems is crucial in scientific applications. Existing approaches that rely on geometric Graph Neural Networks (GNNs) effectively enforce $\mathrm{E}(3)$-equivariance, but they…

Graph Neural Networks (GNNs) have emerged as powerful tools for predicting material properties, yet they often struggle to capture many-body interactions and require extensive manual feature engineering. Here, we present EOSnet (Embedded…

Modeling 3D dynamics is a fundamental problem in multi-body systems across scientific and engineering domains and has important practical implications in object trajectory prediction and simulation. While recent GNN-based approaches have…

Modeling visual question answering(VQA) through scene graphs can significantly improve the reasoning accuracy and interpretability. However, existing models answer poorly for complex reasoning questions with attributes or relations, which…

Graph neural networks (GNNs) based on message passing between neighboring nodes are known to be insufficient for capturing long-range interactions in graphs. In this project we study hierarchical message passing models that leverage a…

Tensor networks were developed in the context of many-body physics as compressed representations of multiparticle quantum states. These representations mitigate the exponential complexity of many-body systems by capturing only the most…