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In hierarchal order of molecular geometry, we compare the performances of Geometric Quantum Machine Learning models. Two molecular datasets are considered: the simplistic linear shaped LiH-molecule and the trigonal pyramidal molecule NH3.…

Geometric Graph Neural Networks (GNNs) and Transformers have become state-of-the-art for learning from 3D protein structures. However, their reliance on message passing prevents them from capturing the hierarchical interactions that govern…

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…

Graph neural networks (GNNs) are emerging machine learning models on graphs. Permutation-equivariance and proximity-awareness are two important properties highly desirable for GNNs. Both properties are needed to tackle some challenging…

This article deals with approximating steady-state particle-resolved fluid flow around a fixed particle of interest under the influence of randomly distributed stationary particles in a dispersed multiphase setup using Convolutional Neural…

Convolutional neural networks are ubiquitous in Machine Learning applications for solving a variety of problems. They however can not be used in their native form when the domain of the data is commonly encountered manifolds such as the…

Motivated by objects such as electric fields or fluid streams, we study the problem of learning stochastic fields, i.e. stochastic processes whose samples are fields like those occurring in physics and engineering. Considering general…

We introduce Group equivariant Convolutional Neural Networks (G-CNNs), a natural generalization of convolutional neural networks that reduces sample complexity by exploiting symmetries. G-CNNs use G-convolutions, a new type of layer that…

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…

Graph Neural Networks (GNN) come in many flavors, but should always be either invariant (permutation of the nodes of the input graph does not affect the output) or equivariant (permutation of the input permutes the output). In this paper,…

Scene graphs have proven to be highly effective for various scene understanding tasks due to their compact and explicit representation of relational information. However, current methods often overlook the critical importance of preserving…

Graph Neural Networks (GNNs), particularly Graph Convolutional Neural Networks (GCNNs), have emerged as pivotal instruments in machine learning and signal processing for processing graph-structured data. This paper proposes an analysis…

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in…

Invariant models, one important class of geometric deep learning models, are capable of generating meaningful geometric representations by leveraging informative geometric features in point clouds. These models are characterized by their…

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

Spherical data is found in many applications. By modeling the discretized sphere as a graph, we can accommodate non-uniformly distributed, partial, and changing samplings. Moreover, graph convolutions are computationally more efficient than…

Previous work on symmetric group equivariant neural networks generally only considered the case where the group acts by permuting the elements of a single vector. In this paper we derive formulae for general permutation equivariant layers,…

Recent work has shown the utility of developing machine learning models that respect the structure and symmetries of eigenvectors. These works promote sign invariance, since for any eigenvector v the negation -v is also an eigenvector.…

Based on the theory of homogeneous spaces we derive geometrically optimal edge attributes to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of…

Graphs can model networked data by representing them as nodes and their pairwise relationships as edges. Recently, signal processing and neural networks have been extended to process and learn from data on graphs, with achievements in tasks…