相关论文: Crystal Diffusion Variational Autoencoder for Peri…

Variational autoencoders (VAE) are powerful generative models that learn the latent representations of input data as random variables. Recent studies show that VAE can flexibly learn the complex temporal dynamics of time series and achieve…

The chemical space of drug-like molecules is vast, motivating the development of generative models that must learn broad chemical distributions, enable conditional generation by capturing structure-property representations, and provide fast…

We present a materials generation framework that couples a symmetry-conditioned variational autoencoder (CVAE) with a differentiable SO(3) power spectrum objective to steer candidates toward a specified local environment under the…

Diffusion probabilistic models (DPMs) have shown remarkable results on various image synthesis tasks such as text-to-image generation and image inpainting. However, compared to other generative methods like VAEs and GANs, DPMs lack a…

In generative modeling, tokenization simplifies complex data into compact, structured representations, creating a more efficient, learnable space. For high-dimensional visual data, it reduces redundancy and emphasizes key features for…

We construct an unsupervised learning model that achieves nonlinear disentanglement of underlying factors of variation in naturalistic videos. Previous work suggests that representations can be disentangled if all but a few factors in the…

Equivariant diffusion models have emerged as the prevailing approach for generating novel crystal materials due to their ability to leverage the physical symmetries of periodic material structures. However, current models do not effectively…

Variational Autoencoders (VAEs) provide a theoretically-backed and popular framework for deep generative models. However, learning a VAE from data poses still unanswered theoretical questions and considerable practical challenges. In this…

Vector Quantized-Variational AutoEncoders (VQ-VAE) are generative models based on discrete latent representations of the data, where inputs are mapped to a finite set of learned embeddings.To generate new samples, an autoregressive prior…

Generative models for crystalline materials often rely on equivariant graph neural networks, which capture geometric structure well but are costly to train and slow to sample. We present Crystalite, a lightweight diffusion Transformer for…

Disentangled representation learning aims to represent the underlying generative factors of a dataset in a latent representation independently of one another. In our work, we propose a discrete variational autoencoder (VAE) based model…

Self-supervised disentangled representation learning is a critical task in sequence modeling. The learnt representations contribute to better model interpretability as well as the data generation, and improve the sample efficiency for…

In this paper, we propose Multiresolution Equivariant Graph Variational Autoencoders (MGVAE), the first hierarchical generative model to learn and generate graphs in a multiresolution and equivariant manner. At each resolution level, MGVAE…

We propose Tree Variational Autoencoder (TreeVAE), a new generative hierarchical clustering model that learns a flexible tree-based posterior distribution over latent variables. TreeVAE hierarchically divides samples according to their…

Data-driven flow-field reconstruction typically relies on autoencoder architectures that compress high-dimensional states into low-dimensional latent representations. However, classical approaches such as variational autoencoders (VAEs)…

Crystal structures can be simplified as a periodic point set that repeats across three-dimensional space along an underlying lattice. Traditionally, crystal representation methods characterize the structure using descriptors such as lattice…

Generative models have been widely applied to world modeling for environment simulation and future state prediction. With advancements in autonomous driving, there is a growing demand not only for high-fidelity video generation under…

Microstructure quantification is an important step towards establishing structure-property relationships in materials. Machine learning-based image processing methods have been shown to outperform conventional image processing techniques…

Predicting drop coalescence based on process parameters is crucial for experiment design in chemical engineering. However, predictive models can suffer from the lack of training data and more importantly, the label imbalance problem. In…

Pore-scale modeling of rock images based on information in 3D micro-computed tomography data is crucial for studying complex subsurface processes such as CO2 and brine multiphase flow during Geologic Carbon Storage (GCS). While deep…