相关论文: Continuous Representation of Molecules Using Graph…

Variational autoencoders (VAEs), that are built upon deep neural networks have emerged as popular generative models in computer vision. Most of the work towards improving variational autoencoders has focused mainly on making the…

Molecule generation is a task made very difficult by the complex ways in which we represent molecules computationally. A common technique used in molecular generative modeling is to use SMILES strings with recurrent neural networks built…

Invertible transformation of large graphs into fixed dimensional vectors (embeddings) remains a challenge. Its overcoming would reduce any operation on graphs to an operation in a vector space. However, most existing methods are limited to…

Cancer is a primary cause of human death, but discovering drugs and tailoring cancer therapies are expensive and time-consuming. We seek to facilitate the discovery of new drugs and treatment strategies for cancer using variational…

We consider the problem of image representation for the tasks of unsupervised learning and semi-supervised learning. In those learning tasks, the raw image vectors may not provide enough representation for their intrinsic structures due to…

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,…

Periodic graphs are graphs consisting of repetitive local structures, such as crystal nets and polygon mesh. Their generative modeling has great potential in real-world applications such as material design and graphics synthesis. Classical…

In computer vision research, the process of automating architecture engineering, Neural Architecture Search (NAS), has gained substantial interest. In the past, NAS was hardly accessible to researchers without access to large-scale compute…

Recent work on generative modeling of text has found that variational auto-encoders (VAE) incorporating LSTM decoders perform worse than simpler LSTM language models (Bowman et al., 2015). This negative result is so far poorly understood,…

Masked graph modeling excels in the self-supervised representation learning of molecular graphs. Scrutinizing previous studies, we can reveal a common scheme consisting of three key components: (1) graph tokenizer, which breaks a molecular…

Sequence-to-sequence (Seq2seq) models have played an important role in the recent success of various natural language processing methods, such as machine translation, text summarization, and speech recognition. However, current Seq2seq…

In this work, we present a novel neural network to generate high resolution images. We replace the decoder of VAE with a discriminator while using the encoder as it is. The encoder is fed data from a normal distribution while the generator…

Constructing a compressed latent space through a variational autoencoder (VAE) is the key for efficient 3D diffusion models. This paper introduces COD-VAE that encodes 3D shapes into a COmpact set of 1D latent vectors without sacrificing…

This thesis is a proof of concept for the potential of Variational Auto-Encoder (VAE) on representation learning of real-world Knowledge Graphs (KG). Inspired by successful approaches to the generation of molecular graphs, we evaluate the…

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph…

Despite recent successes in synthesizing faces and bedrooms, existing generative models struggle to capture more complex image types, potentially due to the oversimplification of their latent space constructions. To tackle this issue,…

Human face exhibits an inherent hierarchy in its representations (i.e., holistic facial expressions can be encoded via a set of facial action units (AUs) and their intensity). Variational (deep) auto-encoders (VAE) have shown great results…

Design of new drug compounds with target properties is a key area of research in generative modeling. We present a small drug molecule design pipeline based on graph-generative models and a comparison study of two state-of-the-art graph…

Learning latent representations that are simultaneously expressive, geometrically well-structured, and reliably calibrated remains a central challenge for Variational Autoencoders (VAEs). Standard VAEs typically assume a diagonal Gaussian…

Graph autoencoders (GAEs) are powerful tools in representation learning for graph embedding. However, the performance of GAEs is very dependent on the quality of the graph structure, i.e., of the adjacency matrix. In other words, GAEs would…