相关论文: Active Learning-Guided Seq2Seq Variational Autoenc…

Variational autoencoders (VAEs) are essential tools in end-to-end representation learning. However, the sequential text generation common pitfall with VAEs is that the model tends to ignore latent variables with a strong auto-regressive…

Variational Autoencoder (VAE)-based generative models offer flexible representation learning by incorporating meta-priors, general premises considered beneficial for downstream tasks. However, the incorporated meta-priors often involve…

Variational autoencoders (VAEs) are latent variable models that can generate complex objects and provide meaningful latent representations. Moreover, they could be further used in downstream tasks such as classification. As previous work…

We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design. KAE is formulated based on two novel loss functions: modified…

We introduce a framework that integrates variational autoencoders (VAE) with reinforcement learning (RL) to balance system performance and resource usage in multi-agent systems by dynamically adjusting network structures over time. A key…

Variational autoencoders (VAEs) have received much attention recently as an end-to-end architecture for text generation with latent variables. In this paper, we investigate several multi-level structures to learn a VAE model to generate…

Biological sequence design (DNA, RNA, or peptides) with desired functional properties has applications in discovering novel nanomaterials, biosensors, antimicrobial drugs, and beyond. One common challenge is the ability to optimize complex…

Without knowledge of specific pockets, generating ligands based on the global structure of a protein target plays a crucial role in drug discovery as it helps reduce the search space for potential drug-like candidates in the pipeline.…

In this work, we propose MEDICO, a Multi-viEw Deep generative model for molecule generation, structural optimization, and the SARS-CoV-2 Inhibitor disCOvery. To the best of our knowledge, MEDICO is the first-of-this-kind graph generative…

Active learning aims to alleviate the amount of labor involved in data labeling by automating the selection of unlabeled samples via an acquisition function. For example, variational adversarial active learning (VAAL) leverages an…

In multi-domain learning (MDL) scenarios, high labeling effort is required due to the complexity of collecting data from various domains. Active Learning (AL) presents an encouraging solution to this issue by annotating a smaller number of…

We propose an algorithm, guided variational autoencoder (Guided-VAE), that is able to learn a controllable generative model by performing latent representation disentanglement learning. The learning objective is achieved by providing…

Active learning aims to develop label-efficient algorithms by sampling the most representative queries to be labeled by an oracle. We describe a pool-based semi-supervised active learning algorithm that implicitly learns this sampling…

Probabilistic generative models are attractive for scientific modeling because their inferred parameters can be used to generate hypotheses and design experiments. This requires that the learned model provide an accurate representation of…

While unsupervised variational autoencoders (VAE) have become a powerful tool in neuroimage analysis, their application to supervised learning is under-explored. We aim to close this gap by proposing a unified probabilistic model for…

Optimizing molecular design and discovering novel chemical structures to meet certain objectives, such as quantitative estimates of the drug-likeness score (QEDs), is NP-hard due to the vast combinatorial design space of discrete molecular…

Structured variational autoencoders (SVAEs) combine probabilistic graphical model priors on latent variables, deep neural networks to link latent variables to observed data, and structure-exploiting algorithms for approximate posterior…

The surrogate loss of variational autoencoders (VAEs) poses various challenges to their training, inducing the imbalance between task fitting and representation inference. To avert this, the existing strategies for VAEs focus on adjusting…

Antibodies offer great potential for the treatment of various diseases. However, the discovery of therapeutic antibodies through traditional wet lab methods is expensive and time-consuming. The use of generative models in designing…

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…