相关论文: Multi-Scale Protein Structure Modelling with Geome…

Proteins play a central role in biology from immune recognition to brain activity. While major advances in machine learning have improved our ability to predict protein structure from sequence, determining protein function from structure…

Graphs neural networks (GNNs) learn node features by aggregating and combining neighbor information, which have achieved promising performance on many graph tasks. However, GNNs are mostly treated as black-boxes and lack human intelligible…

Convolutional neural networks (CNNs) leverage the great power in representation learning on regular grid data such as image and video. Recently, increasing attention has been paid on generalizing CNNs to graph or network data which is…

Graph neural networks face two fundamental challenges rooted in the linear structure of Euclidean vector spaces: (1) Current architectures represent geometry through vectors (directions, gradients), yet many tasks require matrix-valued…

Machine learning frameworks such as graph neural networks typically rely on a given, fixed graph to exploit relational inductive biases and thus effectively learn from network data. However, when said graphs are (partially) unobserved,…

Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Recent advances in graph neural networks (GNNs) have shown great…

Inspired by recent findings that generative diffusion models learn semantically meaningful representations, we use them to discover the intrinsic hierarchical structure in biomedical 3D images using unsupervised segmentation. We show that…

Recent computational advances in the accurate prediction of protein three-dimensional (3D) structures from amino acid sequences now present a unique opportunity to decipher the interrelationships between proteins. This task entails--but is…

Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming…

The growing use of deep learning necessitates efficient network design and deployment, making neural predictors vital for estimating attributes such as accuracy and latency. Recently, Graph Neural Networks (GNNs) and transformers have shown…

Graph Neural Networks (GNNs) have become the state-of-the-art method for many applications on graph structured data. GNNs are a model for graph representation learning, which aims at learning to generate low dimensional node embeddings that…

Recent advancements in machine learning techniques for protein folding motivate better results in its inverse problem -- protein design. In this work we introduce a new graph mimetic neural network, MimNet, and show that it is possible to…

Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect…

The recent development of high-throughput sequencing creates a large collection of multi-omics data, which enables researchers to better investigate cancer molecular profiles and cancer taxonomy based on molecular subtypes. Integrating…

Graph neural networks (GNNs) have been shown promising in improving the efficiency of learning communication policies by leveraging their permutation properties. Nonetheless, existing works design GNNs only for specific wireless policies,…

Graph data often exhibits complex geometric heterogeneity, where structures with varying local curvature, such as tree-like hierarchies and dense communities, coexist within a single network. Existing geometric GNNs, which embed graphs into…

Neural representations of 3D data have been widely adopted across various applications, particularly in recent work leveraging coordinate-based networks to model scalar or vector fields. However, these approaches face inherent challenges,…

Geometric deep learning has made great strides towards generalizing the design of structure-aware neural networks from traditional domains to non-Euclidean ones, giving rise to graph neural networks (GNN) that can be applied to…

Deep learning has revolutionized many machine learning tasks in recent years, ranging from image classification and video processing to speech recognition and natural language understanding. The data in these tasks are typically represented…

Graph Neural Networks (GNN) have shown a strong potential to be integrated into commercial products for network control and management. Early works using GNN have demonstrated an unprecedented capability to learn from different network…