相关论文: AtomSurf : Surface Representation for Learning on …

Accurate identification of protein binding sites is crucial for understanding biomolecular interaction mechanisms and for the rational design of drug targets. Traditional predictive methods often struggle to balance prediction accuracy with…

Coarse-graining is a powerful tool for extending the reach of dynamic models of proteins and other biological macromolecules. Topological coarse-graining, in which biomolecules or sets thereof are represented via graph structures, is a…

We explore a framework for protein sequence representation learning that decomposes the task between manifold learning and distributional modelling. Specifically we present a Latent Space Diffusion architecture which combines a protein…

Graphs provide a powerful means for representing complex interactions between entities. Recently, deep learning approaches are emerging for representing and modeling graph-structured data, although the conventional deep learning methods…

Despite recent breakthroughs in understanding how protein sequence relates to structure and function, considerably less attention has been paid to the general features of protein surfaces beyond those regions involved in binding and…

Predicting materials properties from composition or structure is of great interest to the materials science community. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when…

Learning to model and reconstruct humans in clothing is challenging due to articulation, non-rigid deformation, and varying clothing types and topologies. To enable learning, the choice of representation is the key. Recent work uses neural…

Geometry and topology constitute complementary descriptors of three-dimensional shape, yet existing benchmark datasets primarily capture geometric information while neglecting topological structure. This work addresses this limitation by…

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…

Existing 3D surface representation approaches are unable to accurately classify pixels and their orientation lying on the boundary of an object. Thus resulting in coarse representations which usually require post-processing steps to extract…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

Given a 3D surface defined by an elevation function on a 2D grid as well as non-spatial features observed at each pixel, the problem of surface segmentation aims to classify pixels into contiguous classes based on both non-spatial features…

The question of representation of 3D geometry is of vital importance when it comes to leveraging the recent advances in the field of machine learning for geometry processing tasks. For common unstructured surface meshes state-of-the-art…

Exploiting internal spatial geometric constraints of sparse LiDARs is beneficial to depth completion, however, has been not explored well. This paper proposes an efficient method to learn geometry-aware embedding, which encodes the local…

An important part of many machine learning workflows on graphs is vertex representation learning, i.e., learning a low-dimensional vector representation for each vertex in the graph. Recently, several powerful techniques for unsupervised…

Proteins perform critical processes in all living systems: converting solar energy into chemical energy, replicating DNA, as the basis of highly performant materials, sensing and much more. While an incredible range of functionality has…

Hyperbolic geometry has emerged as an effective latent space for representing complex networks, owing to its ability to capture hierarchical organization and heterogeneous connectivity patterns using low-dimensional embeddings. As a result,…

This paper focuses on the challenging task of learning 3D object surface reconstructions from RGB images. Existingmethods achieve varying degrees of success by using different surface representations. However, they all have their own…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

We present a novel methodology that combines graph and dense segmentation techniques by jointly learning both point and pixel contour representations, thereby leveraging the benefits of each approach. This addresses deficiencies in typical…