相关论文: Iterative SE(3)-Transformers

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…

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…

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…

Recent advances in deep learning and Transformers have driven major breakthroughs in robotics by employing techniques such as imitation learning, reinforcement learning, and LLM-based multimodal perception and decision-making. However,…

Features that are equivariant to a larger group of symmetries have been shown to be more discriminative and powerful in recent studies. However, higher-order equivariant features often come with an exponentially-growing computational cost.…

In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an extension of traditional graphs; they are pivotal for…

As $SE(3)$-equivariant graph neural networks mature as a core tool for 3D atomistic modeling, improving their efficiency, expressivity, and physical consistency has become a central challenge for large-scale applications. In this work, we…

Processing spatial data is a key component in many learning tasks for autonomous driving such as motion forecasting, multi-agent simulation, and planning. Prior works have demonstrated the value in using SE(2) invariant network…

Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate prediction under arbitrary reference transformations. In…

End-to-end learning for visual robotic manipulation is known to suffer from sample inefficiency, requiring large numbers of demonstrations. The spatial roto-translation equivariance, or the SE(3)-equivariance can be exploited to improve the…

Accurate prediction of small molecule solubility using material-sparing approaches is critical for accelerating synthesis and process optimization, yet experimental measurement is costly and many learning approaches either depend on…

Modeling global geometric context while maintaining equivariance is crucial for accurate predictions in many fields such as biology, chemistry, or vision. Yet, this is challenging due to the computational demands of processing…

Modeling 3D dynamics is a fundamental problem in multi-body systems across scientific and engineering domains and has important practical implications in object trajectory prediction and simulation. While recent GNN-based approaches have…

A wide range of techniques have been proposed in recent years for designing neural networks for 3D data that are equivariant under rotation and translation of the input. Most approaches for equivariance under the Euclidean group…

Transformer architectures can effectively learn language-conditioned, multi-task 3D open-loop manipulation policies from demonstrations by jointly processing natural language instructions and 3D observations. However, although both the…

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…

Extending the translation equivariance property of convolutional neural networks to larger symmetry groups has been shown to reduce sample complexity and enable more discriminative feature learning. Further, exploiting additional symmetries…

Natural language processing has greatly benefited from the introduction of the attention mechanism. However, standard attention models are of limited interpretability for tasks that involve a series of inference steps. We describe an…

Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…

Proteins move and deform to ensure their biological functions. Despite significant progress in protein structure prediction, approximating conformational ensembles at physiological conditions remains a fundamental open problem. This paper…