Related papers: Kernel-Elastic Autoencoder for Molecular Design
Data encoding is a common and central operation in most data analysis tasks. The performance of other models downstream in the computational process highly depends on the quality of data encoding. One of the most powerful ways to encode…
We present the enhanced feature quantum autoencoder, or EF-QAE, a variational quantum algorithm capable of compressing quantum states of different models with higher fidelity. The key idea of the algorithm is to define a parameterized…
Developing effective representations of protein structures is essential for advancing protein science, particularly for protein generative modeling. Current approaches often grapple with the complexities of the SE(3) manifold, rely on…
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…
Variational auto-encoders (VAEs) provide an attractive solution to image generation problem. However, they tend to produce blurred and over-smoothed images due to their dependence on pixel-wise reconstruction loss. This paper introduces a…
The de novo design of drug molecules is recognized as a time-consuming and costly process, and computational approaches have been applied in each stage of the drug discovery pipeline. Variational autoencoder is one of the computer-aided…
Deep learning has significantly advanced and accelerated de novo molecular generation. Generative networks, namely Variational Autoencoders (VAEs) can not only randomly generate new molecules, but also alter molecular structures to optimize…
Materials informatics (MI), which uses artificial intelligence and data analysis techniques to improve the efficiency of materials development, is attracting increasing interest from industry. One of its main applications is the rapid…
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,…
This paper shows that masked autoencoders (MAE) are scalable self-supervised learners for computer vision. Our MAE approach is simple: we mask random patches of the input image and reconstruct the missing pixels. It is based on two core…
Variational autoencoders (VAEs) are fundamental for generative modeling and image reconstruction, yet their performance often struggles to maintain high fidelity in reconstructions. This study introduces a hybrid model, quantum variational…
Autoencoders have been widely used for dimensional reduction and feature extraction. Various types of autoencoders have been proposed by introducing regularization terms. Most of these regularizations improve representation learning by…
Although variational autoencoders (VAEs) represent a widely influential deep generative model, many aspects of the underlying energy function remain poorly understood. In particular, it is commonly believed that Gaussian encoder/decoder…
Variational Autoencoders (VAEs) typically rely on a probabilistic decoder with a predefined likelihood, most commonly an isotropic Gaussian, to model the data conditional on latent variables. While convenient for optimization, this choice…
Variational autoencdoers (VAE) are a popular approach to generative modelling. However, exploiting the capabilities of VAEs in practice can be difficult. Recent work on regularised and entropic autoencoders have begun to explore the…
Recent state-of-the-art autoencoder based generative models have an encoder-decoder structure and learn a latent representation with a pre-defined distribution that can be sampled from. Implementing the encoder networks of these models in a…
The latent space of generative modeling is long dominated by the VAE encoder. The latents from the pretrained representation encoders (e.g., DINO, SigLIP, MAE) are previously considered inappropriate for generative modeling. Recently, RAE…
The variational autoencoder (VAE) framework remains a popular option for training unsupervised generative models, especially for discrete data where generative adversarial networks (GANs) require workaround to create gradient for the…
Deep Learning (DL) is a two-step classification model that consists feature learning, generating feature representations using unsupervised ways and the supervised learning stage at the last step of model using at least two hidden layers on…
Aerosol-cloud--radiation interactions remain among the most uncertain components of the Earth's climate system, in partdue to the high dimensionality of aerosol state representations and the difficulty of obtaining complete \textit{in situ}…