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Graph neural networks (GNNs) have been used effectively in different applications involving the processing of signals on irregular structures modeled by graphs. Relying on the use of shift-invariant graph filters, GNNs extend the operation…

We present Symphony, an $E(3)$-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for…

Generative models for molecules based on sequential line notation (e.g. SMILES) or graph representation have attracted an increasing interest in the field of structure-based drug design, but they struggle to capture important 3D spatial…

Graph neural networks (GNNs) extends the functionality of traditional neural networks to graph-structured data. Similar to CNNs, an optimized design of graph convolution and pooling is key to success. Borrowing ideas from physics, we…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

Generative models for 3D geometric data arise in many important applications in 3D computer vision and graphics. In this paper, we focus on 3D deformable shapes that share a common topological structure, such as human faces and bodies.…

Molecular 3D conformations play a key role in determining how molecules interact with other molecules or protein surfaces. Recent deep learning advancements have improved conformation prediction, but slow training speeds and difficulties in…

Direct automatic segmentation of objects from 3D medical imaging, such as magnetic resonance (MR) imaging, is challenging as it often involves accurately identifying a number of individual objects with complex geometries within a large…

Much work has been devoted to devising architectures that build group-equivariant representations, while invariance is often induced using simple global pooling mechanisms. Little work has been done on creating expressive layers that are…

Learning robust and generalizable manipulation skills from demonstrations remains a key challenge in robotics, with broad applications in industrial automation and service robotics. While recent imitation learning methods have achieved…

Implicit neural representations (INRs) are increasingly being used as tools to map coordinates to signals, encompassing applications from neural fields to texture compression, shape representations, and beyond. Most INR methods are based on…

Structure-informed protein representation learning is essential for effective protein function annotation and \textit{de novo} design. However, the presence of inherent noise in both crystal and AlphaFold-predicted structures poses…

Graph neural networks (GNNs) have achieved remarkable success in a variety of machine learning tasks over graph data. Existing GNNs usually rely on message passing, i.e., computing node representations by gathering information from the…

Achieving invariance to nuisance transformations is a fundamental challenge in the construction of robust and reliable vision systems. Existing approaches to invariance scale exponentially with the dimension of the family of…

Recent attempts at introducing rotation invariance or equivariance in 3D deep learning approaches have shown promising results, but these methods still struggle to reach the performances of standard 3D neural networks. In this work we study…

Learning to reason about relations and dynamics over multiple interacting objects is a challenging topic in machine learning. The challenges mainly stem from that the interacting systems are exponentially-compositional, symmetrical, and…

Automatic 3D neuron reconstruction is critical for analysing the morphology and functionality of neurons in brain circuit activities. However, the performance of existing tracing algorithms is hinged by the low image quality. Recently, a…

Machine learning has become a promising approach for molecular modeling. Positional quantities, such as interatomic distances and bond angles, play a crucial role in molecule physics. The existing works rely on careful manual design of…

Neural networks that incorporate geometric relationships respecting SE(3) group transformations (e.g. rotations and translations) are increasingly important in molecular applications, such as molecular property prediction, protein structure…

Anatomical trees play an important role in clinical diagnosis and treatment planning. Yet, accurately representing these structures poses significant challenges owing to their intricate and varied topology and geometry. Most existing…