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The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

Computational Physics · Physics 2026-01-05 Jian Chang , Shuze Zhu

Fully Convolutional Neural Networks (FCNNs) with contracting and expanding paths have shown prominence for the majority of medical image segmentation applications since the past decade. In FCNNs, the encoder plays an integral role by…

Image and Video Processing · Electrical Eng. & Systems 2021-10-12 Ali Hatamizadeh , Yucheng Tang , Vishwesh Nath , Dong Yang , Andriy Myronenko , Bennett Landman , Holger Roth , Daguang Xu

Generative Adversarial Networks (GANs) have been very successful for synthesizing the images in a given dataset. The artificially generated images by GANs are very realistic. The GANs have shown potential usability in several computer…

Computer Vision and Pattern Recognition · Computer Science 2023-02-20 Shiv Ram Dubey , Satish Kumar Singh

Recent advances in computational modelling of atomic systems, spanning molecules, proteins, and materials, represent them as geometric graphs with atoms embedded as nodes in 3D Euclidean space. In these graphs, the geometric attributes…

Graph neural networks (GNNs) demonstrate outstanding performance in a broad range of applications. While the majority of GNN applications assume that a graph structure is given, some recent methods substantially expanded the applicability…

Anatomical trees play an important role in clinical diagnosis and treatment planning. Yet, accurately representing these structures poses significant challenges owing to their intricate and varied topology and geometry. Most existing…

Image and Video Processing · Electrical Eng. & Systems 2025-09-18 Paula Feldman , Miguel Fainstein , Viviana Siless , Claudio Delrieux , Emmanuel Iarussi

Monotonic neural networks have recently been proposed as a way to define invertible transformations. These transformations can be combined into powerful autoregressive flows that have been shown to be universal approximators of continuous…

Machine Learning · Computer Science 2021-04-01 Antoine Wehenkel , Gilles Louppe

In this work, we propose a novel recurrent neural network (RNN) architecture. The proposed RNN, gated-feedback RNN (GF-RNN), extends the existing approach of stacking multiple recurrent layers by allowing and controlling signals flowing…

Neural and Evolutionary Computing · Computer Science 2015-06-18 Junyoung Chung , Caglar Gulcehre , Kyunghyun Cho , Yoshua Bengio

A variety of modeling techniques have been developed in the past decade to reduce the computational expense and improve the accuracy of modeling. In this study, a new framework of modeling is suggested. Compared with other popular methods,…

Machine Learning · Computer Science 2018-09-06 Yu Li , Hu Wang , Kangjia Mo , Tao Zeng

We introduce the unbounded depth neural network (UDN), an infinitely deep probabilistic model that adapts its complexity to the training data. The UDN contains an infinite sequence of hidden layers and places an unbounded prior on a…

Machine Learning · Computer Science 2022-09-22 Achille Nazaret , David Blei

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Machine Learning · Computer Science 2026-02-03 Shih-Hsin Wang , Yuhao Huang , Taos Transue , Justin Baker , Jonathan Forstater , Thomas Strohmer , Bao Wang

Recent methods in geometric deep learning have introduced various neural networks to operate over data that lie on Riemannian manifolds. Such networks are often necessary to learn well over graphs with a hierarchical structure or to learn…

Machine Learning · Statistics 2023-10-17 Isay Katsman , Eric Ming Chen , Sidhanth Holalkere , Anna Asch , Aaron Lou , Ser-Nam Lim , Christopher De Sa

Recurrent Neural Networks (RNNs), which are a powerful scheme for modeling temporal and sequential data need to capture long-term dependencies on datasets and represent them in hidden layers with a powerful model to capture more information…

Machine Learning · Computer Science 2017-06-08 Andros Tjandra , Sakriani Sakti , Ruli Manurung , Mirna Adriani , Satoshi Nakamura

We introduce a transformer-based GNN model, named UGformer, to learn graph representations. In particular, we present two UGformer variants, wherein the first variant (publicized in September 2019) is to leverage the transformer on a set of…

Machine Learning · Computer Science 2022-03-09 Dai Quoc Nguyen , Tu Dinh Nguyen , Dinh Phung

Deep neural networks have achieved great success in the last decade. When designing neural networks to handle the ubiquitous geometric data such as point clouds and graphs, it is critical that the model can maintain invariance towards…

Computer Vision and Pattern Recognition · Computer Science 2025-10-28 Ziwei Zhang , Xin Wang , Zeyang Zhang , Peng Cui , Wenwu Zhu

The Recurrent Neural Networks and their variants have shown promising performances in sequence modeling tasks such as Natural Language Processing. These models, however, turn out to be impractical and difficult to train when exposed to very…

Computer Vision and Pattern Recognition · Computer Science 2017-07-07 Yinchong Yang , Denis Krompass , Volker Tresp

Graph processes exhibit a temporal structure determined by the sequence index and and a spatial structure determined by the graph support. To learn from graph processes, an information processing architecture must then be able to exploit…

Signal Processing · Electrical Eng. & Systems 2020-12-02 Luana Ruiz , Fernando Gama , Alejandro Ribeiro

Graph Neural Networks (GNNs), a generalization of neural networks to graph-structured data, are often implemented using message passes between entities of a graph. While GNNs are effective for node classification, link prediction and graph…

Machine Learning · Statistics 2020-10-01 Uday Shankar Shanthamallu , Jayaraman J. Thiagarajan , Andreas Spanias

Recently, orthogonal recurrent neural networks (RNNs) have emerged as state-of-the-art models for learning long-term dependencies. This class of models mitigates the exploding and vanishing gradients problem by design. In this work, we…

Machine Learning · Computer Science 2021-02-22 Omri Azencot , N. Benjamin Erichson , Mirela Ben-Chen , Michael W. Mahoney

Deep neural networks have enabled researchers to create powerful generalized frameworks, such as transformers, that can be used to solve well-studied problems in various application domains, such as text and image. However, such generalized…

Machine Learning · Computer Science 2025-02-12 Rudrajit Dawn , Madhusudan Ghosh , Partha Basuchowdhuri , Sudip Kumar Naskar