相关论文: Energy-Guided Generative Modeling for Low-Energy M…

Despite the significant recent progress in deep generative models, the underlying structure of their latent spaces is still poorly understood, thereby making the task of performing semantically meaningful latent traversals an open research…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Flow matching is a recently proposed generative modeling framework that has achieved impressive performance on a variety of…

Flow matching has emerged as a powerful generative framework, with recent few-step methods achieving remarkable inference acceleration. However, we identify a critical yet overlooked limitation: these models suffer from severe diversity…

Disentangled representations can be useful in many downstream tasks, help to make deep learning models more interpretable, and allow for control over features of synthetically generated images that can be useful in training other models…

Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to geometry generation applications due to the…

Flow matching has recently emerged as a promising alternative to diffusion-based generative models, offering faster sampling and simpler training by learning continuous flows governed by ordinary differential equations. Despite growing…

Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are efficient at finding materials with desired properties, via…

Modern continuous-time generative models typically induce \emph{V-shaped} flows: each sample travels independently along a nearly straight trajectory from the prior to the data. Although effective, this independent movement overlooks the…

New technology for energy storage is necessary for the large-scale adoption of renewable energy sources like wind and solar. The ability to discover suitable catalysts is crucial for making energy storage more cost-effective and scalable.…

Generative models have achieved remarkable progress with the emergence of flow matching (FM). It has demonstrated strong generative capabilities and attracted significant attention as a simulation-free flow-based framework capable of…

Recent efforts have extended the flow-matching framework to discrete generative modeling. One strand of models directly works with the continuous probabilities instead of discrete tokens, which we colloquially refer to as Continuous-State…

In many statistical learning problems, the target functions to be optimized are highly non-convex in various model spaces and thus are difficult to analyze. In this paper, we compute \emph{Energy Landscape Maps} (ELMs) which characterize…

Normalizing flows are generative models that provide tractable density estimation via an invertible transformation from a simple base distribution to a complex target distribution. However, this technique cannot directly model data…

The high dimensionality and complex dynamics of turbulent flows in urban street canyons present significant challenges for wind and environmental engineering, particularly in addressing air quality, pollutant dispersion, and extreme wind…

Enhancing the efficiency of high-quality image generation using Diffusion Models (DMs) is a significant challenge due to the iterative nature of the process. Flow Matching (FM) is emerging as a powerful generative modeling paradigm based on…

This paper introduces Gauge Flow Models, a novel class of Generative Flow Models. These models incorporate a learnable Gauge Field within the Flow Ordinary Differential Equation (ODE). A comprehensive mathematical framework for these…

Flow-based generative models (Dinh et al., 2014) are conceptually attractive due to tractability of the exact log-likelihood, tractability of exact latent-variable inference, and parallelizability of both training and synthesis. In this…

Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery. Existing generative models have several drawbacks including lack of modeling important molecular…

Data scarcity and weak supervision continue to limit the performance of machine learning models in many real-world applications, such as mammography, where Multiple Instance Learning (MIL) often offers the best formulation. While recent…

Generative models have gained popularity for their potential applications in imaging science, such as image reconstruction, posterior sampling and data sharing. Flow-based generative models are particularly attractive due to their ability…