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

We present TAR3D, a novel framework that consists of a 3D-aware Vector Quantized-Variational AutoEncoder (VQ-VAE) and a Generative Pre-trained Transformer (GPT) to generate high-quality 3D assets. The core insight of this work is to migrate…

Variational autoencoders are powerful algorithms for identifying dominant latent structure in a single dataset. In many applications, however, we are interested in modeling latent structure and variation that are enriched in a target…

Elucidating the functional mechanisms of the primary visual cortex (V1) remains a fundamental challenge in systems neuroscience. Current computational models face two critical limitations, namely the challenge of cross-modal integration…

The accurate screening of candidate drug ligands against target proteins through computational approaches is of prime interest to drug development efforts. Such virtual screening depends in part on methods to predict the binding affinity…

Regularized autoencoders learn the latent codes, a structure with the regularization under the distribution, which enables them the capability to infer the latent codes given observations and generate new samples given the codes. However,…

Variational Auto-Encoders (VAEs) have been widely applied for learning compact, low-dimensional latent representations of high-dimensional data. When the correlation structure among data points is available, previous work proposed…

Variational autoencoders (VAEs) are widely used deep generative models capable of learning unsupervised latent representations of data. Such representations are often difficult to interpret or control. We consider the problem of…

Multimodal variational autoencoders have demonstrated their ability to learn the relationships between different modalities by mapping them into a latent representation. Their design and capacity to perform any-to-any conditional and…

The variational auto-encoder (VAE) is a deep latent variable model that has two neural networks in an autoencoder-like architecture; one of them parameterizes the model's likelihood. Fitting its parameters via maximum likelihood (ML) is…

Efficient design and discovery of target-driven molecules is a critical step in facilitating lead optimization in drug discovery. Current approaches to develop molecules for a target protein are intuition-driven, hampered by slow iterative…

Deep metric learning has been demonstrated to be highly effective in learning semantic representation and encoding information that can be used to measure data similarity, by relying on the embedding learned from metric learning. At the…

By composing graphical models with deep learning architectures, we learn generative models with the strengths of both frameworks. The structured variational autoencoder (SVAE) inherits structure and interpretability from graphical models,…

In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery. This work focuses on blind flexible selfdocking, where we aim to predict the positions, orientations and…

Structure-based drug discovery faces the dual challenge of accurately capturing 3D protein-ligand interactions while navigating ultra-large chemical spaces to identify synthetically accessible candidates. In this work, we present a unified…

The Masked Autoencoder (MAE) has recently demonstrated effectiveness in pre-training Vision Transformers (ViT) for analyzing natural images. By reconstructing complete images from partially masked inputs, the ViT encoder gathers contextual…

Cancer is a heterogeneous disease with diverse molecular etiologies and outcomes. The Cancer Genome Atlas (TCGA) has released a large compendium of over 10,000 tumors with RNA-seq gene expression measurements. Gene expression captures the…

Unlocking the next generation of biotechnology and therapeutic innovation demands overcoming the inherent complexity and resource-intensity of conventional protein engineering methods. Recent GenAI-powered computational techniques often…

The variational autoencoder (VAE) is a popular deep latent variable model used to analyse high-dimensional datasets by learning a low-dimensional latent representation of the data. It simultaneously learns a generative model and an…

Deep learning has gained significant attention in medical image segmentation. However, the limited availability of annotated training data presents a challenge to achieving accurate results. In efforts to overcome this challenge, data…

Being able to identify regions within or around proteins, to which ligands can potentially bind, is an essential step to develop new drugs. Binding site identification methods can now profit from the availability of large amounts of 3D…