相关论文: Learning Protein-Ligand Binding in Hyperbolic Spac…

We present a simple, modular graph-based convolutional neural network that takes structural information from protein-ligand complexes as input to generate models for activity and binding mode prediction. Complex structures are generated by…

Structure based ligand discovery is one of the most successful approaches for augmenting the drug discovery process. Currently, there is a notable shift towards machine learning (ML) methodologies to aid such procedures. Deep learning has…

Accurate prediction of protein-ligand binding affinity is crucial for rapid and efficient drug development. Recently, the importance of predicting binding affinity has led to increased attention on research that models the three-dimensional…

The development of data-dependent heuristics and representations for biological sequences that reflect their evolutionary distance is critical for large-scale biological research. However, popular machine learning approaches, based on…

Knowledge graphs have emerged as fundamental structures for representing complex relational data across scientific and enterprise domains. However, existing embedding methods face critical limitations when modeling diverse relationship…

Scene graph representations enable structured visual understanding by modeling objects and their relationships, and have been widely used for multiview and 3D scene reasoning. Existing methods such as MSG learn scene graph embeddings in…

Computer vision tasks such as image classification, image retrieval and few-shot learning are currently dominated by Euclidean and spherical embeddings, so that the final decisions about class belongings or the degree of similarity are made…

Network data is ubiquitous in various scientific disciplines, including sociology, economics, and neuroscience. Latent space models are often employed in network data analysis, but the geometric effect of latent space curvature remains a…

Hyperbolic embeddings are a class of representation learning methods that offer competitive performances when data can be abstracted as a tree-like graph. However, in practice, learning hyperbolic embeddings of hierarchical data is…

Foundation models pre-trained on massive datasets, including large language models (LLMs), vision-language models (VLMs), and large multimodal models, have demonstrated remarkable success in diverse downstream tasks. However, recent studies…

Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-based virtual screening has garnered significant attention due…

Embedded topic models are able to learn interpretable topics even with large and heavy-tailed vocabularies. However, they generally hold the Euclidean embedding space assumption, leading to a basic limitation in capturing hierarchical…

Learning fine-grained embeddings from coarse labels is a challenging task due to limited label granularity supervision, i.e., lacking the detailed distinctions required for fine-grained tasks. The task becomes even more demanding when…

In large-scale recommender systems, the user-item networks are generally scale-free or expand exponentially. The latent features (also known as embeddings) used to describe the user and item are determined by how well the embedding space…

Recent studies have demonstrated the potential of hyperbolic geometry for capturing complex patterns from interaction data in recommender systems. In this work, we introduce a novel hyperbolic recommendation model that uses geometrical…

Hyperbolic representation learning has been widely used to extract implicit hierarchies within data, and recently it has found its way to the open-world classification task of Generalized Category Discovery (GCD). However, prior hyperbolic…

Hyperbolic space is quickly gaining traction as a promising geometry for hierarchical and robust representation learning. A core open challenge is the development of a mathematical formulation of hyperbolic neural networks that is both…

Deep representation learning is a ubiquitous part of modern computer vision. While Euclidean space has been the de facto standard manifold for learning visual representations, hyperbolic space has recently gained rapid traction for learning…

With the rapid development of text-to-image generation technology, accurately assessing the alignment between generated images and text prompts has become a critical challenge. Existing methods rely on Euclidean space metrics, neglecting…

Hyperbolic space and hyperbolic embeddings are becoming a popular research field for recommender systems. However, it is not clear under what circumstances the hyperbolic space should be considered. To fill this gap, This paper provides…