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Deep generative models have been praised for their ability to learn smooth latent representation of images, text, and audio, which can then be used to generate new, plausible data. However, current generative models are unable to work with…

This paper analyzes the robustness of recent 3D shape descriptors to SO(3) rotations, something that is fundamental to shape modeling. Specifically, we formulate the task of rotated 3D object instance detection. To do so, we consider a…

In recent years, molecular graph representation learning (GRL) has drawn much more attention in molecular property prediction (MPP) problems. The existing graph methods have demonstrated that 3D geometric information is significant for…

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,…

We propose a local-to-global representation learning algorithm for 3D point cloud data, which is appropriate to handle various geometric transformations, especially rotation, without explicit data augmentation with respect to the…

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…

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.…

Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represented by a 3D conformation with 3-dimensional coordinates of…

Rotational invariance is a popular inductive bias used by many fields in machine learning, such as computer vision and machine learning for quantum chemistry. Rotation-invariant machine learning methods set the state of the art for many…

We introduce a new framework for molecular graph generation with 3D molecular generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps molecular graphs to Euclidean point clouds via synthetic conformer coordinates and…

Recently, implicit neural representations have gained popularity for learning-based 3D reconstruction. While demonstrating promising results, most implicit approaches are limited to comparably simple geometry of single objects and do not…

Molecular property prediction is a critical task in computational drug discovery. While recent advances in Graph Neural Networks (GNNs) and Transformers have shown to be effective and promising, they face the following limitations:…

Electroencephalography (EEG) often shows significant variability among people. This fluctuation disrupts reliable acquisition and may result in distortion or clipping. Modulo sampling is now a promising solution to this problem, by folding…

Many applications require the robustness, or ideally the invariance, of a neural network to certain transformations of input data. Most commonly, this requirement is addressed by either augmenting the training data, using adversarial…

6D pose estimation of rigid objects from RGB-D images is crucial for object grasping and manipulation in robotics. Although RGB channels and the depth (D) channel are often complementary, providing respectively the appearance and geometry…

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…

Medicinal chemists often optimize drugs considering their 3D structures and designing structurally distinct molecules that retain key features, such as shapes, pharmacophores, or chemical properties. Previous deep learning approaches…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

We propose a combination of a variational autoencoder and a transformer based model which fully utilises graph convolutional and graph pooling layers to operate directly on graphs. The transformer model implements a novel node encoding…

Graph-based neural network models are gaining traction in the field of representation learning due to their ability to uncover latent topological relationships between entities that are otherwise challenging to identify. These models have…