相关论文: Augmenting Molecular Deep Generative Models with T…

We propose a combination of a variational autoencoder and a transformer based model which fully utilises graph convolutional and graph pooling layers to operate directly on graphs. The transformer model implements a novel node encoding…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

n this work, we propose a latent molecular diffusion model that can make the generated 3D molecules rich in diversity and maintain rich geometric features. The model captures the information of the forces and local constraints between atoms…

Accurately predicting drug-target binding affinity (DTA) in silico is a key task in drug discovery. Most of the conventional DTA prediction methods are simulation-based, which rely heavily on domain knowledge or the assumption of having the…

Topological Data Analysis (TDA) can be used to detect and characterize holes in an image, such as zero-dimensional holes (connected components) or one-dimensional holes (loops). However, there is currently no widely accepted statistical…

Deep generative models are a class of techniques that train deep neural networks to model the distribution of training samples. Research has fragmented into various interconnected approaches, each of which make trade-offs including…

Topological Data Analysis (TDA) is a novel, and relatively new approach to analysing high-dimensional data sets. It does this by focussing on global properties like the shape and connectivity of the data giving it a significant advantage…

Natural systems with emergent behaviors often organize along low-dimensional subsets of high-dimensional spaces. For example, despite the tens of thousands of genes in the human genome, the principled study of genomics is fruitful because…

Variational autoencoders (VAE) represent a popular, flexible form of deep generative model that can be stochastically fit to samples from a given random process using an information-theoretic variational bound on the true underlying…

Data augmentation is widely recognized for improving generalization in deep networks, yet its impact on the geometry of learned representations remains poorly understood. In this work, we characterize how different data augmentation…

This survey provides a comprehensive exploration of applications of Topological Data Analysis (TDA) within neural network analysis. Using TDA tools such as persistent homology and Mapper, we delve into the intricate structures and behaviors…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

The decoder-based machine learning generative algorithms such as Generative Adversarial Networks (GAN), Variational Auto-Encoders (VAE), Transformers show impressive results when constructing objects similar to those in a training ensemble.…

In the space of only a few years, deep generative modeling has revolutionized how we think of artificial creativity, yielding autonomous systems which produce original images, music, and text. Inspired by these successes, researchers are…

Generative methods have recently seen significant improvements by generating in a lower-dimensional latent representation of the data. However, many of the generative methods applied in the latent space remain complex and difficult to…

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…

Deep generative models are effective methods of modeling data. However, it is not easy for a single generative model to faithfully capture the distributions of complex data such as images. In this paper, we propose an approach for boosting…

Deep generative models offer powerful tools for multivariate data analysis, but their black-box architectures are often unidentified and difficult to interpret. We introduce the Deep Discrete Encoder (DDE) Copula, an identifiable and…

The inner representation of deep neural networks (DNNs) is indecipherable, which makes it difficult to tune DNN models, control their training process, and interpret their outputs. In this paper, we propose a novel approach to investigate…

The quality of data representation in deep learning methods is directly related to the prior model imposed on the representations; however, generally used fixed priors are not capable of adjusting to the context in the data. To address this…