相关论文: Tiered Graph Autoencoders with PyTorch Geometric f…

In the wake of the growing popularity of machine learning in particle physics, this work finds a new application of geometric deep learning on Feynman diagrams to make accurate and fast matrix element predictions with the potential to be…

We propose a new method for embedding graphs while preserving directed edge information. Learning such continuous-space vector representations (or embeddings) of nodes in a graph is an important first step for using network information…

We introduce a novel self-supervised learning framework that automatically learns representations from input computer-aided design (CAD) models for downstream tasks, including part classification, modeling segmentation, and machining…

Generative deep learning has become pivotal in molecular design for drug discovery, materials science, and chemical engineering. A widely used paradigm is to pretrain neural networks on string representations of molecules and fine-tune them…

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric…

Understanding molecular structure and related knowledge is crucial for scientific research. Recent studies integrate molecular graphs with their textual descriptions to enhance molecular representation learning. However, they focus on the…

Joint-Embedding Predictive Architectures (JEPAs) have recently emerged as a novel and powerful technique for self-supervised representation learning. They aim to learn an energy-based model by predicting the latent representation of a…

Latent representations of drugs and their targets produced by contemporary graph autoencoder models have proved useful in predicting many types of node-pair interactions on large networks, including drug-drug, drug-target, and target-target…

Graph embedding methods produce unsupervised node features from graphs that can then be used for a variety of machine learning tasks. Modern graphs, particularly in industrial applications, contain billions of nodes and trillions of edges,…

In recent years, graph representation learning has gained significant popularity, which aims to generate node embeddings that capture features of graphs. One of the methods to achieve this is employing a technique called random walks that…

Learning structured task representations from human demonstrations is essential for understanding long-horizon manipulation behaviors, particularly in bimanual settings where action ordering, object involvement, and interaction geometry can…

Most existing feature learning methods optimize inflexible handcrafted features and the affinity matrix is constructed by shallow linear embedding methods. Different from these conventional methods, we pretrain a generative neural network…

Constructing transferable descriptors for conformation representation of molecular and biological systems finds numerous applications in drug discovery, learning-based molecular dynamics, and protein mechanism analysis. Geometric graph…

Our work introduces an innovative approach to graph learning by leveraging Hyperdimensional Computing. Graphs serve as a widely embraced method for conveying information, and their utilization in learning has gained significant attention.…

Recently, the deep learning community has given growing attention to neural architectures engineered to learn problems in relational domains. Convolutional Neural Networks employ parameter sharing over the image domain, tying the weights of…

Graph self-supervised learning seeks to learn effective graph representations without relying on labeled data. Among various approaches, graph autoencoders (GAEs) have gained significant attention for their efficiency and scalability.…

Embedding graphs in continous spaces is a key factor in designing and developing algorithms for automatic information extraction to be applied in diverse tasks (e.g., learning, inferring, predicting). The reliability of graph embeddings…

Latent representations of drugs and their targets produced by contemporary graph autoencoder-based models have proved useful in predicting many types of node-pair interactions on large networks, including drug-drug, drug-target, and…

Machine learning techniques have recently been adopted in various applications in medicine, biology, chemistry, and material engineering. An important task is to predict the properties of molecules, which serves as the main subroutine in…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…