相关论文: Equivariant Graph Neural Networks for 3D Macromole…

Message passing on hypergraphs has been a standard framework for learning higher-order correlations between hypernodes. Recently-proposed hypergraph neural networks (HGNNs) can be categorized into spatial and spectral methods based on their…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

This paper pertains to an emerging machine learning paradigm: learning higher-order functions, i.e. functions whose inputs are functions themselves, $\textit{particularly when these inputs are Neural Networks (NNs)}$. With the growing…

Incorporating permutation equivariance into neural networks has proven to be useful in ensuring that models respect symmetries that exist in data. Symmetric tensors, which naturally appear in statistics, machine learning, and graph theory,…

Many of today's most interesting questions involve understanding and interpreting complex relationships within graph-based structures. For instance, in materials science, predicting material properties often relies on analyzing the…

In this work, we propose and explore Deep Graph Value Network (DeepGV) as a promising method to work around sample complexity in deep reinforcement-learning agents using a message-passing mechanism. The main idea is that the agent should be…

The crucial role played by the underlying symmetries of high energy physics and lattice field theories calls for the implementation of such symmetries in the neural network architectures that are applied to the physical system under…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

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…

Equivariance is a nice property to have as it produces much more parameter efficient neural architectures and preserves the structure of the input through the feature mapping. Even though some combinations of transformations might never…

Graph neural networks have recently become a standard method for analysing chemical compounds. In the field of molecular property prediction, the emphasis is now put on designing new model architectures, and the importance of atom…

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein functions. Recent sequence representation learning methods based on Protein Language Models (PLMs) excel in sequence-based…

Traditional supervised learning aims to learn an unknown mapping by fitting a function to a set of input-output pairs with a fixed dimension. The fitted function is then defined on inputs of the same dimension. However, in many settings,…

Deep convolutional neural networks are powerful tools for learning visual representations from images. However, designing efficient deep architectures to analyse volumetric medical images remains challenging. This work investigates…

Invariant and equivariant networks have been successfully used for learning images, sets, point clouds, and graphs. A basic challenge in developing such networks is finding the maximal collection of invariant and equivariant linear layers.…

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the…

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…

Learning from 3D protein structures has gained wide interest in protein modeling and structural bioinformatics. Unfortunately, the number of available structures is orders of magnitude lower than the training data sizes commonly used in…

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein function or structure. Existing approaches usually pretrain protein language models on a large number of unlabeled amino acid…

Several recent papers have proposed increasing the expressive power of graph neural networks by exploiting subgraphs or other topological structures. In parallel, researchers have investigated higher order permutation equivariant networks.…