相关论文: Generative Deep Learning Framework for Inverse Des…

A significant development towards inverse design of materials with well-defined target properties is reported. A deep generative model based on variational autoencoder (VAE), conditioned simultaneously by two target properties, is developed…

Variational autoencoders (VAEs) are powerful generative models with the salient ability to perform inference. Here, we introduce a quantum variational autoencoder (QVAE): a VAE whose latent generative process is implemented as a quantum…

Sampling trajectories from a distribution followed by ranking them based on a specified cost function is a common approach in autonomous driving. Typically, the sampling distribution is hand-crafted (e.g a Gaussian, or a grid). Recently,…

We introduce a generative learning framework to model high-dimensional parametric systems using gradient guidance and virtual observations. We consider systems described by Partial Differential Equations (PDEs) discretized with structured…

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…

Deep generative models have recently emerged as a promising de novo drug design method. In this respect, deep generative conditional variational autoencoder (CVAE) models are a powerful approach for generating novel molecules with desired…

We propose a flipped-Adversarial AutoEncoder (FAAE) that simultaneously trains a generative model G that maps an arbitrary latent code distribution to a data distribution and an encoder E that embodies an "inverse mapping" that encodes a…

Most existing feature learning methods optimize inflexible handcrafted features and the affinity matrix is constructed by shallow linear embedding methods. Different from these conventional methods, we pretrain a generative neural network…

Motivation: Despite advances in the computational analysis of high-throughput molecular profiling assays (e.g. transcriptomics), a dichotomy exists between methods that are simple and interpretable, and ones that are complex but with lower…

Recent work leverages Vision Foundation Models as image encoders to boost the generative performance of latent diffusion models (LDMs), as their semantic feature distributions are easy to learn. However, such semantic features often lack…

In end-to-end optimized learned image compression, it is standard practice to use a convolutional variational autoencoder with generalized divisive normalization (GDN) to transform images into a latent space. Recently, Operational Neural…

Deep learning has significantly advanced and accelerated de novo molecular generation. Generative networks, namely Variational Autoencoders (VAEs) can not only randomly generate new molecules, but also alter molecular structures to optimize…

A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investigate the potential use of autoencoder, a deep learning…

Density estimation, compression and data generation are crucial tasks in artificial intelligence. Variational Auto-Encoders (VAEs) constitute a single framework to achieve these goals. Here, we present a novel class of generative models,…

Conventional generative models for materials discovery are predominantly trained and validated using data from Density Functional Theory (DFT) with approximate exchange-correlation functionals. This creates a fundamental bottleneck: these…

We investigate the construction of generative models capable of encoding physical constraints that can be hard to express explicitly. For the problem of inverse material design, where one seeks to design a material with a prescribed set of…

Structural Health Monitoring of Floating Offshore Wind Turbines (FOWTs) is critical for ensuring operational safety and efficiency. However, identifying damage in components like mooring systems from limited sensor data poses a challenging…

The de novo design of drug molecules is recognized as a time-consuming and costly process, and computational approaches have been applied in each stage of the drug discovery pipeline. Variational autoencoder is one of the computer-aided…

Optimization of metasurface designs for specific functionality is a challenging problem due to the intricate relation between structural features and electromagnetic responses. Recently, many researchers resolved to inverse design of…

The estimation of patient-specific tissue properties in the form of model parameters is important for personalized physiological models. However, these tissue properties are spatially varying across the underlying anatomical model,…