相关论文: A Binded VAE for Inorganic Material Generation

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…

Designing frictional interfaces to exhibit prescribed macroscopic behavior is a challenging inverse problem, made difficult by the non-uniqueness of solutions and the computational cost of contact simulations. Traditional approaches rely on…

Although unsupervised generative modeling of an image dataset using a Variational AutoEncoder (VAE) has been used to detect anomalous images, or anomalous regions in images, recent works have shown that this method often identifies images…

The discovery of novel materials with tailored electronic properties is crucial for modern device technologies, but time-consuming empirical methods hamper progress. We present an inverse design framework combining an enhanced Wasserstein…

Missing data persists as a major barrier to data analysis across numerous applications. Recently, deep generative models have been used for imputation of missing data, motivated by their ability to capture highly non-linear and complex…

Generative learning models in medical research are crucial in developing training data for deep learning models and advancing diagnostic tools, but the problem of high-quality, diverse images is an open topic of research. Quantum-enhanced…

Arbitrary conditioning is an important problem in unsupervised learning, where we seek to model the conditional densities $p(\mathbf{x}_u \mid \mathbf{x}_o)$ that underly some data, for all possible non-intersecting subsets $o, u \subset…

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…

Despite recent advances, goal-directed generation of structured discrete data remains challenging. For problems such as program synthesis (generating source code) and materials design (generating molecules), finding examples which satisfy…

The rising use of machine learning in various fields requires robust methods to create synthetic tabular data. Data should preserve key characteristics while addressing data scarcity challenges. Current approaches based on Generative…

The ability to generate physically plausible ensembles of variable sources is critical to the optimization of time-domain survey cadences and the training of classification models on datasets with few to no labels. Traditional data…

Generative AI (GenAI) has demonstrated remarkable capabilities in code generation, and its integration into complex product modeling and simulation code generation can significantly enhance the efficiency of the system design phase in…

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic…

Structured variational autoencoders (SVAEs) combine probabilistic graphical model priors on latent variables, deep neural networks to link latent variables to observed data, and structure-exploiting algorithms for approximate posterior…

Inverse design, which seeks to find optimal parameters for a target output, is a central challenge in engineering. Surrogate-based optimization (SBO) has become a standard approach, yet it is fundamentally structured to converge to a…

Deep learning on graphs has become a popular research topic with many applications. However, past work has concentrated on learning graph embedding tasks, which is in contrast with advances in generative models for images and text. Is it…

An important task in quantum generative machine learning is to model the probability distribution of measurements of many-body quantum systems. Classical generative models, such as generative adversarial networks (GANs) and variational…

Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property prediction paradigm into…

With the introduction of the variational autoencoder (VAE), probabilistic latent variable models have received renewed attention as powerful generative models. However, their performance in terms of test likelihood and quality of generated…

Real-world applications of computational fluid dynamics often involve the evaluation of quantities of interest for several distinct geometries that define the computational domain or are embedded inside it. For example, design optimization…