Related papers: DeepChem Equivariant: SE(3)-Equivariant Support in…
Deploying 3D graph neural networks (GNNs) that are equivariant to 3D rotations (the group SO(3)) on edge devices is challenging due to their high computational cost. This paper addresses the problem by compressing and accelerating an…
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.…
This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary…
Predicting the binding sites of target proteins plays a fundamental role in drug discovery. Most existing deep-learning methods consider a protein as a 3D image by spatially clustering its atoms into voxels and then feed the voxelized…
State-of-the-art deep learning systems often require large amounts of data and computation. For this reason, leveraging known or unknown structure of the data is paramount. Convolutional neural networks (CNNs) are successful examples of…
We present e3nn, a generalized framework for creating E(3) equivariant trainable functions, also known as Euclidean neural networks. e3nn naturally operates on geometry and geometric tensors that describe systems in 3D and transform…
Representing and reasoning about 3D structures of macromolecules is emerging as a distinct challenge in machine learning. Here, we extend recent work on geometric vector perceptrons and apply equivariant graph neural networks to a wide…
Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…
Learning representations through deep generative modeling is a powerful approach for dynamical modeling to discover the most simplified and compressed underlying description of the data, to then use it for other tasks such as prediction.…
A symmetry on rigid motion is one of the salient factors in efficient learning of 3D point cloud problems. Group convolution has been a representative method to extract equivariant features, but its realizations have struggled to retain…
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…
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…
Regular group convolutional neural networks (G-CNNs) have been shown to increase model performance and improve equivariance to different geometrical symmetries. This work addresses the problem of SE(3), i.e., roto-translation equivariance,…
Including covariant information, such as position, force, velocity or spin is important in many tasks in computational physics and chemistry. We introduce Steerable E(3) Equivariant Graph Neural Networks (SEGNNs) that generalise equivariant…
Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…
Invariance and equivariance to the rotation group have been widely discussed in the 3D deep learning community for pointclouds. Yet most proposed methods either use complex mathematical tools that may limit their accessibility, or are tied…
This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does…
Accurately predicting 3D structures and dynamics of physical systems is crucial in scientific applications. Existing approaches that rely on geometric Graph Neural Networks (GNNs) effectively enforce $\mathrm{E}(3)$-equivariance, but they…
Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality…
The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that…