Related papers: Kernel-Elastic Autoencoder for Molecular Design
In recent years, the field of machine learning has made phenomenal progress in the pursuit of simulating real-world data generation processes. One notable example of such success is the variational autoencoder (VAE). In this work, with a…
Recent advances in latent diffusion models have demonstrated their effectiveness for high-resolution image synthesis. However, the properties of the latent space from tokenizer for better learning and generation of diffusion models remain…
Knee Osteoarthritis (KOA) is a common musculoskeletal condition that significantly affects mobility and quality of life, particularly in elderly populations. However, training deep learning models for early KOA classification is often…
We introduce the concept of a Modular Autoencoder (MAE), capable of learning a set of diverse but complementary representations from unlabelled data, that can later be used for supervised tasks. The learning of the representations is…
An autoencoder (AE) is a neural network that, using self-supervised training, learns a succinct parameterized representation, and a corresponding encoding and decoding process, for all instances in a given class. Here, we introduce the…
Auto-encoder is a special kind of neural network based on reconstruction. De-noising auto-encoder (DAE) is an improved auto-encoder which is robust to the input by corrupting the original data first and then reconstructing the original…
Based on the traditional VAE, a novel neural network model is presented, with the latest molecular representation, SELFIES, to improve the effect of generating new molecules. In this model, multi-layer convolutional network and Fisher…
Channel Autoencoders (CAEs) have shown significant potential in optimizing the physical layer of a wireless communication system for a specific channel through joint end-to-end training. However, the practical implementation of CAEs faces…
De novo molecule design has become a highly active research area, advanced significantly through the use of state-of-the-art generative models. Despite these advances, several fundamental questions remain unanswered as the field…
Optimal computations under uncertainty require an adequate probabilistic representation about beliefs. Deep generative models, and specifically Variational Autoencoders (VAEs), have the potential to meet this demand by building latent…
Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then…
Variational autoencoders (VAEs) are powerful generative modelling methods, however they suffer from blurry generated samples and reconstructions compared to the images they have been trained on. Significant research effort has been spent to…
We propose a new class of physics-informed neural networks, called physics-informed Variational Autoencoder (PI-VAE), to solve stochastic differential equations (SDEs) or inverse problems involving SDEs. In these problems the governing…
An AI-powered quality engineering platform uses artificial intelligence to boost software quality assessments through automated defect prediction and optimized performance alongside improved feature extraction. Existing models result in…
We present a novel masked image modeling (MIM) approach, context autoencoder (CAE), for self-supervised representation pretraining. We pretrain an encoder by making predictions in the encoded representation space. The pretraining tasks…
In the last few years there have been important advancements in generative models with the two dominant approaches being Generative Adversarial Networks (GANs) and Variational Autoencoders (VAEs). However, standard Autoencoders (AEs) and…
We introduce Quantum Molecular Autoencoder (MolQAE), the first quantum autoencoder to leverage the complete molecular structures. MolQAE uniquely maps SMILES strings directly to quantum states using parameterized rotation gates, preserving…
With the increasing use of high-precision system analysis programs in nuclear engineering, the number of high-fidelity computational data for accident simulation is exploding. Therefore, an algorithm that can achieve both automatic…
This paper presents a novel convolutional neural network (CNN) based image compression framework via scalable auto-encoder (SAE). Specifically, our SAE based deep image codec consists of hierarchical coding layers, each of which is an…
Conditional Autoencoders (CAEs) offer a flexible, interpretable approach for estimating latent asset-pricing factors from firm characteristics. However, existing studies usually limit the latent factor dimension to around K=5 due to…