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The application of deep learning to generative molecule design has shown early promise for accelerating lead series development. However, questions remain concerning how factors like training, dataset, and seed bias impact the technology's…

Biomolecules · Quantitative Biology 2021-09-06 Seung-gu Kang , Joseph A. Morrone , Jeffrey K. Weber , Wendy D. Cornell

Models of human motion commonly focus either on trajectory prediction or action classification but rarely both. The marked heterogeneity and intricate compositionality of human motion render each task vulnerable to the data degradation and…

Computer Vision and Pattern Recognition · Computer Science 2022-06-08 Anthony Bourached , Robert Gray , Xiaodong Guan , Ryan-Rhys Griffiths , Ashwani Jha , Parashkev Nachev

Graphs are a useful abstraction of image content. Not only can graphs represent details about individual objects in a scene but they can capture the interactions between pairs of objects. We present a method for training a convolutional…

Computer Vision and Pattern Recognition · Computer Science 2018-03-28 Alejandro Newell , Jia Deng

We investigate deep generative models that can exchange multiple modalities bi-directionally, e.g., generating images from corresponding texts and vice versa. Recently, some studies handle multiple modalities on deep generative models, such…

Machine Learning · Statistics 2016-11-08 Masahiro Suzuki , Kotaro Nakayama , Yutaka Matsuo

Graph-based clustering plays an important role in the clustering area. Recent studies about graph convolution neural networks have achieved impressive success on graph type data. However, in general clustering tasks, the graph structure of…

Machine Learning · Computer Science 2024-04-23 Xuelong Li , Hongyuan Zhang , Rui Zhang

We introduce AutoGraph, a scalable autoregressive model for attributed graph generation using decoder-only transformers. By flattening graphs into random sequences of tokens through a reversible process, AutoGraph enables modeling graphs as…

Machine Learning · Computer Science 2025-12-09 Dexiong Chen , Markus Krimmel , Karsten Borgwardt

Variational autoencoders (VAEs) have received much attention recently as an end-to-end architecture for text generation with latent variables. In this paper, we investigate several multi-level structures to learn a VAE model to generate…

Computation and Language · Computer Science 2019-06-21 Dinghan Shen , Asli Celikyilmaz , Yizhe Zhang , Liqun Chen , Xin Wang , Jianfeng Gao , Lawrence Carin

Most previous work on neural text generation from graph-structured data relies on standard sequence-to-sequence methods. These approaches linearise the input graph to be fed to a recurrent neural network. In this paper, we propose an…

Computation and Language · Computer Science 2018-10-24 Diego Marcheggiani , Laura Perez-Beltrachini

Variational autoencoder (VAE) is one of the most common techniques in the field of medical image generation, where this architecture has shown advanced researchers in recent years and has developed into various architectures. VAE has…

Machine Learning · Computer Science 2024-11-13 Khadija Rais , Mohamed Amroune , Abdelmadjid Benmachiche , Mohamed Yassine Haouam

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…

Machine Learning · Computer Science 2021-10-14 Dhananjay Bhaskar , Jackson D. Grady , Michael A. Perlmutter , Smita Krishnaswamy

A probability distribution allows practitioners to uncover hidden structure in the data and build models to solve supervised learning problems using limited data. The focus of this report is on Variational autoencoders, a method to learn…

Machine Learning · Computer Science 2022-06-22 Vasanth Kalingeri

We present a graph neural network model for solving graph-to-graph learning problems. Most deep learning on graphs considers ``simple'' problems such as graph classification or regressing real-valued graph properties. For such tasks, the…

Machine Learning · Computer Science 2021-06-08 Guan Wang , Francois Bernard Lauze , Aasa Feragen

Graphs face challenges when dealing with massive datasets. They are essential tools for modeling interconnected data and often become computationally expensive. Graph embedding techniques, on the other hand, provide an efficient approach.…

Databases · Computer Science 2024-12-16 Plácido A Souza Neto

Synthetic data generation is of great interest in diverse applications, such as for privacy protection. Deep generative models, such as variational autoencoders (VAEs), are a popular approach for creating such synthetic datasets from…

Machine Learning · Statistics 2021-05-17 Kiana Farhadyar , Federico Bonofiglio , Daniela Zoeller , Harald Binder

The ability to extract generative parameters from high-dimensional fields of data in an unsupervised manner is a highly desirable yet unrealized goal in computational physics. This work explores the use of variational autoencoders (VAEs)…

Computational Physics · Physics 2021-11-16 Christian Jacobsen , Karthik Duraisamy

Variational autoencoders (VAEs) are powerful deep generative models widely used to represent high-dimensional complex data through a low-dimensional latent space learned in an unsupervised manner. In the original VAE model, the input data…

Machine Learning · Computer Science 2022-07-05 Laurent Girin , Simon Leglaive , Xiaoyu Bie , Julien Diard , Thomas Hueber , Xavier Alameda-Pineda

In recent years Variation Autoencoders have become one of the most popular unsupervised learning of complicated distributions.Variational Autoencoder (VAE) provides more efficient reconstructive performance over a traditional autoencoder.…

Machine Learning · Statistics 2017-07-12 Gautam Ramachandra

In this paper, we investigate the problem of string-based molecular generation via variational autoencoders (VAEs) that have served a popular generative approach for various tasks in artificial intelligence. We propose a simple, yet…

Machine Learning · Computer Science 2022-08-24 Kisoo Kwon , Kuhwan Jung , Junghyun Park , Hwidong Na , Jinwoo Shin

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an…

Machine Learning · Computer Science 2022-02-28 Federico Errica

Graph autoencoders (GAE) and variational graph autoencoders (VGAE) emerged as powerful methods for link prediction (LP). Their performances are less impressive on community detection (CD), where they are often outperformed by simpler…

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