相关论文: Pathway-Guided Optimization of Deep Generative Mol…

De novo drug design requires simultaneously generating novel molecules outside of training data and predicting their target properties, making it a hard task for generative models. To address this, we propose Joint Transformer that combines…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

We introduce a Deep Kernel Learning Variational Autoencoder (VAE-DKL) framework that integrates the generative power of a Variational Autoencoder (VAE) with the predictive nature of Deep Kernel Learning (DKL). The VAE learns a latent…

Bayesian optimisation in the latent space of a Variational AutoEncoder (VAE) is a powerful framework for optimisation tasks over complex structured domains, such as the space of scientifically interesting molecules. However, existing…

Conformational sampling of biomolecules using molecular dynamics simulations often produces large amount of high dimensional data that makes it difficult to interpret using conventional analysis techniques. Dimensionality reduction methods…

Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

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.…

Generative models in molecular design tend to be richly parameterized, data-hungry neural models, as they must create complex structured objects as outputs. Estimating such models from data may be challenging due to the lack of sufficient…

Therapeutic antibody candidates often require extensive engineering to improve key functional and developability properties before clinical development. This can be achieved through iterative design, where starting molecules are optimized…

The ability to accurately model random fields plays a critical role in science and engineering for problems involving uncertain, spatially-varying quantities such as heterogeneous material properties and turbulent flows. Deep generative…

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of…

In recent years, deep generative models for graphs have been used to generate new molecules. These models have produced good results, leading to several proposals in the literature. However, these models may have troubles learning some of…

We propose a topic-guided variational autoencoder (TGVAE) model for text generation. Distinct from existing variational autoencoder (VAE) based approaches, which assume a simple Gaussian prior for the latent code, our model specifies the…

The field of neural generative models is dominated by the highly successful Generative Adversarial Networks (GANs) despite their challenges, such as training instability and mode collapse. Auto-Encoders (AE) with regularized latent space…

Topology optimization enables the automated design of efficient structures by optimally distributing material within a defined domain. However, traditional gradient-based methods often scale poorly with increasing resolution and…

Glioblastoma (GBM) remains the most aggressive tumor, urgently requiring novel therapeutic strategies. Here, we present a dry-to-wet framework combining generative modeling and experimental validation to optimize peptides targeting ATP5A, a…

Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology. However, challenges remain in multi-objective generation, model…

Variational autoencoder (VAE) neural networks can be trained to generate power system states that capture both marginal distribution and multivariate dependencies of historical data. The coordinates of the latent space codes of VAEs have…

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…

We investigate large-scale latent variable models (LVMs) for neural story generation -- an under-explored application for open-domain long text -- with objectives in two threads: generation effectiveness and controllability. LVMs,…