相关论文: Target-aware Variational Auto-encoders for Ligand …

The latest biological findings observe that the traditional motionless 'lock-and-key' theory is not generally applicable because the receptor and ligand are constantly moving. Nonetheless, remarkable changes in associated atomic sites and…

Protein engineering is important for biomedical applications, but conventional approaches are often inefficient and resource-intensive. While deep learning (DL) models have shown promise, their training or implementation into protein…

3D generative models have shown significant promise in structure-based drug design (SBDD), particularly in discovering ligands tailored to specific target binding sites. Existing algorithms often focus primarily on ligand-target binding,…

We present a data-driven generative framework for synthesizing blood vessel 3D geometry. This is a challenging task due to the complexity of vascular systems, which are highly variating in shape, size, and structure. Existing model-based…

Synthetic data generation is of great interest in diverse applications, such as for privacy protection. Deep generative models, such as variational autoencoders (VAEs), are a popular approach for creating such synthetic datasets from…

Multi-label classification is the challenging task of predicting the presence and absence of multiple targets, involving representation learning and label correlation modeling. We propose a novel framework for multi-label classification,…

Building scalable models to learn from diverse, multimodal data remains an open challenge. For vision-language data, the dominant approaches are based on contrastive learning objectives that train a separate encoder for each modality. While…

Recent work in synthetic data generation in the time-series domain has focused on the use of Generative Adversarial Networks. We propose a novel architecture for synthetically generating time-series data with the use of Variational…

Deep generative models have been praised for their ability to learn smooth latent representation of images, text, and audio, which can then be used to generate new, plausible data. However, current generative models are unable to work with…

We investigate deep generative models that can exchange multiple modalities bi-directionally, e.g., generating images from corresponding texts and vice versa. Recently, some studies handle multiple modalities on deep generative models, such…

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…

Advances in latent diffusion models (LDMs) have revolutionized high-resolution image generation, but the design space of the autoencoder that is central to these systems remains underexplored. In this paper, we introduce LiteVAE, a new…

Latent representations of drugs and their targets produced by contemporary graph autoencoder-based models have proved useful in predicting many types of node-pair interactions on large networks, including drug-drug, drug-target, and…

Recent advances in generative models, particularly diffusion and auto-regressive models, have revolutionized fields like computer vision and natural language processing. However, their application to structure-based drug design (SBDD)…

Proteins are complex biomolecules that perform a variety of crucial functions within living organisms. Designing and generating novel proteins can pave the way for many future synthetic biology applications, including drug discovery.…

Extracting insight from the enormous quantity of data generated from molecular simulations requires the identification of a small number of collective variables whose corresponding low-dimensional free-energy landscape retains the essential…

Understanding protein sequences is vital and urgent for biology, healthcare, and medicine. Labeling approaches are expensive yet time-consuming, while the amount of unlabeled data is increasing quite faster than that of the labeled data due…

Variational autoencoders (VAE) are powerful generative models that learn the latent representations of input data as random variables. Recent studies show that VAE can flexibly learn the complex temporal dynamics of time series and achieve…

Identifying molecules that exhibit some pre-specified properties is a difficult problem to solve. In the last few years, deep generative models have been used for molecule generation. Deep Graph Variational Autoencoders are among the most…

The integrative analysis of histopathological images and genomic data has received increasing attention for survival prediction of human cancers. However, the existing studies always hold the assumption that full modalities are available.…