相关论文: QCA-MolGAN: Quantum Circuit Associative Molecular …

Generative Adversarial Networks (GANs) struggle to generate structured objects like molecules and game maps. The issue is that structured objects must satisfy hard requirements (e.g., molecules must be chemically valid) that are difficult…

As a new way of training generative models, Generative Adversarial Nets (GAN) that uses a discriminative model to guide the training of the generative model has enjoyed considerable success in generating real-valued data. However, it has…

Generative adversarial networks (GANs) are one of the most powerful generative models, but always require a large and balanced dataset to train. Traditional GANs are not applicable to generate minority-class images in a highly imbalanced…

Classical generative adversarial networks (GANs) have been applied to generate adversarial network traffic capable of attacking intrusion detection systems, but they suffer from shortcomings such as the need for large amounts of…

We propose a hybrid quantum-classical approach to model continuous classical probability distributions using a variational quantum circuit. The architecture of the variational circuit consists of two parts: a quantum circuit employed to…

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…

Design of new drugs is a challenging process: a candidate molecule should satisfy multiple conditions to act properly and make the least side-effect -- perfect candidates selectively attach to and influence only targets, leaving off-targets…

Generating molecules with desired chemical properties is important for drug discovery. The use of generative neural networks is promising for this task. However, from visual inspection, it often appears that generated samples lack…

Current Generative Adversarial Network (GAN)-based approaches for time series generation face challenges such as suboptimal convergence, information loss in embedding spaces, and instability. To overcome these challenges, we introduce an…

A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investigate the potential use of autoencoder, a deep learning…

Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…

In this work, we aim to learn an unpaired image enhancement model, which can enrich low-quality images with the characteristics of high-quality images provided by users. We propose a quality attention generative adversarial network (QAGAN)…

Generative Adversarial Networks (GANs) can successfully approximate a probability distribution and produce realistic samples. However, open questions such as sufficient convergence conditions and mode collapse still persist. In this paper,…

The generation of molecules with desired properties has become increasingly popular, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential…

Discovering novel drug candidate molecules is one of the most fundamental and critical steps in drug development. Generative deep learning models, which create synthetic data given a probability distribution, offer a high potential for…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

Recently introduced generative adversarial network (GAN) has been shown numerous promising results to generate realistic samples. The essential task of GAN is to control the features of samples generated from a random distribution. While…

We propose a modified Wasserstein generative adversarial network (M-WGAN) to study the distribution of the topological charge in lattice QCD based on Monte Carlo simulations. We construct new generator and discriminator in M-WGAN to support…

Generating a novel and optimized molecule with desired chemical properties is an essential part of the drug discovery process. Failure to meet one of the required properties can frequently lead to failure in a clinical test which is costly.…

In this paper, we study deep generative models for effective unsupervised learning. We propose VGAN, which works by minimizing a variational lower bound of the negative log likelihood (NLL) of an energy based model (EBM), where the model…