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In this paper, we propose Multiresolution Equivariant Graph Variational Autoencoders (MGVAE), the first hierarchical generative model to learn and generate graphs in a multiresolution and equivariant manner. At each resolution level, MGVAE…

Machine Learning · Computer Science 2022-06-30 Truong Son Hy , Risi Kondor

Gene regulatory networks (GRNs) represent the causal relationships between transcription factors (TFs) and target genes in single-cell RNA sequencing (scRNA-seq) data. Understanding these networks is crucial for uncovering disease…

Artificial Intelligence · Computer Science 2024-10-22 Tejumade Afonja , Ivaxi Sheth , Ruta Binkyte , Waqar Hanif , Thomas Ulas , Matthias Becker , Mario Fritz

Natural systems with emergent behaviors often organize along low-dimensional subsets of high-dimensional spaces. For example, despite the tens of thousands of genes in the human genome, the principled study of genomics is fruitful because…

Designing RNA molecules has garnered recent interest in medicine, synthetic biology, biotechnology and bioinformatics since many functional RNA molecules were shown to be involved in regulatory processes for transcription, epigenetics and…

Machine Learning · Computer Science 2019-04-15 Frederic Runge , Danny Stoll , Stefan Falkner , Frank Hutter

Background: Virtual Screening (VS) has become an essential tool in drug discovery, enabling the rapid and cost-effective identification of potential bioactive molecules. Among recent advancements, Graph Neural Networks (GNNs) have gained…

Quantitative Methods · Quantitative Biology 2025-10-27 Salvatore Contino , Paolo Sortino , Maria Rita Gulotta , Ugo Perricone , Roberto Pirrone

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

Chemical Physics · Physics 2021-02-12 Navid Shervani-Tabar , Nicholas Zabaras

Pre-trained models have achieved remarkable success in natural language processing (NLP). However, existing pre-training methods underutilize the benefits of language understanding for generation. Inspired by the idea of Generative…

Computation and Language · Computer Science 2023-05-10 Jian Yang , Shuming Ma , Li Dong , Shaohan Huang , Haoyang Huang , Yuwei Yin , Dongdong Zhang , Liqun Yang , Furu Wei , Zhoujun Li

Variational autoencoders (VAE) represent a popular, flexible form of deep generative model that can be stochastically fit to samples from a given random process using an information-theoretic variational bound on the true underlying…

Machine Learning · Computer Science 2019-10-08 Bin Dai , Yu Wang , John Aston , Gang Hua , David Wipf

Recently, microRNAs (miRNAs) have emerged as central posttranscriptional regulators of gene expression. miRNAs regulate many key biological processes, including cell growth, death, development and differentiation. This discovery is…

Molecular Networks · Quantitative Biology 2007-12-24 Edwin Wang

Neural networks are used for channel decoding, channel detection, channel evaluation, and resource management in multi-input and multi-output (MIMO) wireless communication systems. In this paper, we consider the problem of finding precoding…

Signal Processing · Electrical Eng. & Systems 2022-05-06 Evgeny Bobrov , Alexander Markov , Sviatoslav Panchenko , Dmitry Vetrov

Variational AutoEncoders (VAEs) are powerful generative models that merge elements from statistics and information theory with the flexibility offered by deep neural networks to efficiently solve the generation problem for high dimensional…

Machine Learning · Computer Science 2021-03-02 A. Asperti , D. Evangelista , E. Loli Piccolomini

Single-cell RNA-seq data allow the quantification of cell type differences across a growing set of biological contexts. However, pinpointing a small subset of genomic features explaining this variability can be ill-defined and…

Machine Learning · Statistics 2022-07-29 Nabeel Sarwar , Wilson Gregory , George A Kevrekidis , Soledad Villar , Bianca Dumitrascu

Density estimation, compression and data generation are crucial tasks in artificial intelligence. Variational Auto-Encoders (VAEs) constitute a single framework to achieve these goals. Here, we present a novel class of generative models,…

Machine Learning · Statistics 2021-07-07 Ioannis Gatopoulos , Jakub M. Tomczak

Brain tumor detection can make the difference between life and death. Recently, deep learning-based brain tumor detection techniques have gained attention due to their higher performance. However, obtaining the expected performance of such…

Image and Video Processing · Electrical Eng. & Systems 2022-02-22 Wessam M. Salama , Ahmed Shokry

Variational Autoencoders (VAEs) have become a popular approach for dimensionality reduction. However, despite their ability to identify latent low-dimensional structures embedded within high-dimensional data, these latent representations…

Machine Learning · Statistics 2020-08-27 Kaspar Märtens , Christopher Yau

Pre-consultation is a critical component of effective healthcare delivery. However, generating comprehensive pre-consultation questionnaires from complex, voluminous Electronic Medical Records (EMRs) is a challenging task. Direct Large…

Artificial Intelligence · Computer Science 2025-08-04 Ruiqing Ding , Qianfang Sun , Yongkang Leng , Hui Yin , Xiaojian Li

Predicting genetic perturbations enables the identification of potentially crucial genes prior to wet-lab experiments, significantly improving overall experimental efficiency. Since genes are the foundation of cellular life, building gene…

Quantitative Methods · Quantitative Biology 2025-05-09 Changxi Chi , Jun Xia , Jingbo Zhou , Jiabei Cheng , Chang Yu , Stan Z. Li

In the majority of molecular optimization tasks, predictive machine learning (ML) models are limited due to the unavailability and cost of generating big experimental datasets on the specific task. To circumvent this limitation, ML models…

This paper introduces a new interpretation of the Variational Autoencoder framework by taking a fully geometric point of view. We argue that vanilla VAE models unveil naturally a Riemannian structure in their latent space and that taking…

Machine Learning · Statistics 2022-11-04 Clément Chadebec , Stéphanie Allassonnière

Variational Autoencoders (VAEs) provide a theoretically-backed and popular framework for deep generative models. However, learning a VAE from data poses still unanswered theoretical questions and considerable practical challenges. In this…

Machine Learning · Computer Science 2020-06-01 Partha Ghosh , Mehdi S. M. Sajjadi , Antonio Vergari , Michael Black , Bernhard Schölkopf