相关论文: Rotational Sampling: A Plug-and-Play Encoder for R…

3D GAN inversion aims to achieve high reconstruction fidelity and reasonable 3D geometry simultaneously from a single image input. However, existing 3D GAN inversion methods rely on time-consuming optimization for each individual case. In…

Rotation equivariance is a desirable property in many practical applications such as motion forecasting and 3D perception, where it can offer benefits like sample efficiency, better generalization, and robustness to input perturbations.…

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

A generative model capable of sampling realistic molecules with desired properties could accelerate chemical discovery across a wide range of applications. Toward this goal, significant effort has focused on developing models that jointly…

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph…

Message passing neural networks have become a method of choice for learning on graphs, in particular the prediction of chemical properties and the acceleration of molecular dynamics studies. While they readily scale to large training data…

We introduce tensor field neural networks, which are locally equivariant to 3D rotations, translations, and permutations of points at every layer. 3D rotation equivariance removes the need for data augmentation to identify features in…

Molecular graph representation learning is widely used in chemical and biomedical research. While pre-trained 2D graph encoders have demonstrated strong performance, they overlook the rich molecular domain knowledge associated with…

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we…

We introduce the SE(3)-Transformer, a variant of the self-attention module for 3D point clouds and graphs, which is equivariant under continuous 3D roto-translations. Equivariance is important to ensure stable and predictable performance in…

Despite their widespread success in various domains, Transformer networks have yet to perform well across datasets in the domain of 3D atomistic graphs such as molecules even when 3D-related inductive biases like translational invariance…

We propose a deep autoencoder with graph topology inference and filtering to achieve compact representations of unorganized 3D point clouds in an unsupervised manner. Many previous works discretize 3D points to voxels and then use…

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…

Graph neural networks based on iterative one-hop message passing have been shown to struggle in harnessing the information from distant nodes effectively. Conversely, graph transformers allow each node to attend to all other nodes directly,…

Determining the 3D orientations of an object in an image, known as single-image pose estimation, is a crucial task in 3D vision applications. Existing methods typically learn 3D rotations parametrized in the spatial domain using Euler…

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D…

Many processes in biology and drug discovery involve various 3D interactions between molecules, such as protein and protein, protein and small molecule, etc. Given that different molecules are usually represented in different granularity,…

Node representation learning by using Graph Neural Networks (GNNs) has been widely explored. However, in recent years, compelling evidence has revealed that GNN-based node representation learning can be substantially deteriorated by…

Reliable watermarking of panoramic imagery is fundamentally challenged by arbitrary 3D rotations. As panoramas are defined on the sphere, they naturally transform under the action of $SO(3)$, rendering conventional planar representations…

Code retrieval is a crucial component in modern software development, particularly in large-scale projects. However, existing approaches relying on sequence-based models often fail to fully exploit the structural dependencies inherent in…