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

Despite the remarkable accuracies attained by machine learning classifiers to separate complex datasets in a supervised fashion, most of their operation falls short to provide an informed intuition about the structure of data, and, what is…

Topological data analysis (TDA) is an area of data science that focuses on using invariants from algebraic topology to provide multiscale shape descriptors for geometric data sets such as point clouds. One of the most important such…

Understanding how the spatial structure of blood vessel networks relates to their function in healthy and abnormal biological tissues could improve diagnosis and treatment for diseases such as cancer. New imaging techniques can generate…

Interacting, self-propelled particles such as epithelial cells can dynamically self-organize into complex multicellular patterns, which are challenging to classify without a priori information. Classically, different phases and phase…

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…

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original…

Topological Data Analysis (TDA) allows us to extract powerful topological and higher-order information on the global shape of a data set or point cloud. Tools like Persistent Homology or the Euler Transform give a single complex description…

Machine learning (ML) on tabular data is ubiquitous, yet obtaining abundant high-quality tabular data for model training remains a significant obstacle. Numerous works have focused on tabular data augmentation (TDA) to enhance the original…

As deep neural networks become more adept at traditional tasks, many of the most exciting new challenges concern multimodality---observations that combine diverse types, such as image and text. In this paper, we introduce a family of…

Deep generative modeling has emerged as a powerful tool for synthesizing realistic medical images, driving advances in medical image analysis, disease diagnosis, and treatment planning. This chapter explores various deep generative models…

Deep generative models have demonstrated successful applications in learning non-linear data distributions through a number of latent variables and these models use a nonlinear function (generator) to map latent samples into the data space.…

Recently, deep generative models for molecular graphs are gaining more and more attention in the field of de novo drug design. A variety of models have been developed to generate topological structures of drug-like molecules, but…

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…

Learning interpretable representations of data remains a central challenge in deep learning. When training a deep generative model, the observed data are often associated with certain categorical labels, and, in parallel with learning to…

Deep learning has recently been applied to various research areas of design optimization. This study presents the need and effectiveness of adopting deep learning for generative design (or design exploration) research area. This work…

Generative models have emerged as powerful tools in medical imaging, enabling tasks such as segmentation, anomaly detection, and high-quality synthetic data generation. These models typically rely on learning meaningful latent…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Advances in imaging techniques enable high resolution 3D visualisation of vascular networks over time and reveal abnormal structural features such as twists and loops, and their quantification is an active area of research. Here we showcase…

Under the banner of `Big Data', the detection and classification of structure in extremely large, high dimensional, data sets, is, one of the central statistical challenges of our times. Among the most intriguing approaches to this…

Microscopic examination of slides prepared from tissue samples is the primary tool for detecting and classifying cancerous lesions, a process that is time-consuming and requires the expertise of experienced pathologists. Recent advances in…