Related papers: DeepChem Equivariant: SE(3)-Equivariant Support in…
This work introduces E3x, a software package for building neural networks that are equivariant with respect to the Euclidean group $\mathrm{E}(3)$, consisting of translations, rotations, and reflections of three-dimensional space. Compared…
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…
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…
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,…
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…
Accurate predictions of interatomic energies and forces are essential for high quality molecular dynamic simulations (MD). Machine learning algorithms can be used to overcome limitations of classical MD by predicting ab initio quality…
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…
Equivariance of neural networks to transformations helps to improve their performance and reduce generalization error in computer vision tasks, as they apply to datasets presenting symmetries (e.g. scalings, rotations, translations). The…
When manipulating three-dimensional data, it is possible to ensure that rotational and translational symmetries are respected by applying so-called SE(3)-equivariant models. Protein structure prediction is a prominent example of a task…
Spherical equivariant graph neural networks (EGNNs) provide a principled framework for learning on three-dimensional molecular and biomolecular systems, where predictions must respect the rotational symmetries inherent in physics. These…
Accurate prediction of compound-protein interactions (CPI) remains a cornerstone challenge in computational drug discovery. While existing sequence-based approaches leverage molecular fingerprints or graph representations, they critically…
Triangular meshes are widely used to represent three-dimensional objects. As a result, many recent works have address the need for geometric deep learning on 3D mesh. However, we observe that the complexities in many of these architectures…
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…
Equivariant diffusion models have achieved impressive performance in 3D molecule generation. These models incorporate Euclidean symmetries of 3D molecules by utilizing an SE(3)-equivariant denoising network. However, specialized equivariant…
We present a convolutional network that is equivariant to rigid body motions. The model uses scalar-, vector-, and tensor fields over 3D Euclidean space to represent data, and equivariant convolutions to map between such representations.…
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…
Equivariant neural networks (ENNs) are graph neural networks embedded in $\mathbb{R}^3$ and are well suited for predicting molecular properties. The ENN library e3nn has customizable convolutions, which can be designed to depend only on…
Analyzing scalar and vector fields on the sphere, such as temperature or wind speed and direction on Earth, is a difficult task. Models should respect both the rotational symmetries of the sphere and the inherent symmetries of the vector…
Group equivariant neural networks have been explored in the past few years and are interesting from theoretical and practical standpoints. They leverage concepts from group representation theory, non-commutative harmonic analysis and…
The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships.…