相关论文: Improved Molecular Generation through Attribute-Dr…

In recent years, deep generative models, such as Generative Adversarial Network (GAN), has grabbed significant attention in the field of computer vision. This project focuses on the application of GAN in image deblurring with the aim of…

Structure-based drug design is drawing growing attentions in computer-aided drug discovery. Compared with the virtual screening approach where a pre-defined library of compounds are computationally screened, de novo drug design based on the…

Word-vector representations associate a high dimensional real-vector to every word from a corpus. Recently, neural-network based methods have been proposed for learning this representation from large corpora. This type of word-to-vector…

The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in…

A deep generative model such as a GAN learns to model a rich set of semantic and physical rules about the target distribution, but up to now, it has been obscure how such rules are encoded in the network, or how a rule could be changed. In…

Generative adversarial networks (GANs) have an enormous potential impact on digital content creation, e.g., photo-realistic digital avatars, semantic content editing, and quality enhancement of speech and images. However, the performance of…

Variational autoencoders (VAEs) and generative adversarial networks (GANs) enjoy an intuitive connection to manifold learning: in training the decoder/generator is optimized to approximate a homeomorphism between the data distribution and…

We study unsupervised learning by developing introspective generative modeling (IGM) that attains a generator using progressively learned deep convolutional neural networks. The generator is itself a discriminator, capable of introspection:…

We examine Generative Adversarial Networks (GANs) through the lens of deep Energy Based Models (EBMs), with the goal of exploiting the density model that follows from this formulation. In contrast to a traditional view where the…

The utility of machine learning (ML) techniques in materials science has accelerated materials design and discovery. However, the accuracy of ML models - particularly deep neural networks - heavily relies on the quality and quantity of the…

In materials science, the challenge of rapid prototyping materials with desired properties often involves extensive experimentation to find suitable microstructures. Additionally, finding microstructures for given properties is typically an…

Generating molecules with desired biological activities has attracted growing attention in drug discovery. Previous molecular generation models are designed as chemocentric methods that hardly consider the drug-target interaction, limiting…

Generative Adversarial Networks (GANs) are powerful models able to synthesize data samples closely resembling the distribution of real data, yet the diversity of those generated samples is limited due to the so-called mode collapse…

We introduce BSD-GAN, a novel multi-branch and scale-disentangled training method which enables unconditional Generative Adversarial Networks (GANs) to learn image representations at multiple scales, benefiting a wide range of generation…

Autoregressive models based on Transformers have become the prevailing approach for generating music compositions that exhibit comprehensive musical structure. These models are typically trained by minimizing the negative log-likelihood…

Recently, generative adversarial networks (GANs) have shown promising performance in generating realistic images. However, they often struggle in learning complex underlying modalities in a given dataset, resulting in poor-quality generated…

One of the major applications of generative models for drug Discovery targets the lead-optimization phase. During the optimization of a lead series, it is common to have scaffold constraints imposed on the structure of the molecules…

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…

Generative Adversarial Networks (GANs) have become exceedingly popular in a wide range of data-driven research fields, due in part to their success in image generation. Their ability to generate new samples, often from only a small amount…

Solving the convergence issues of Generative Adversarial Networks (GANs) is one of the most outstanding problems in generative models. In this work, we propose a novel activation function to be used as output of the generator agent. This…