相关论文: FlowMS: Flow Matching for De Novo Structure Elucid…

Elucidating reaction mechanisms hinges on efficiently generating transition states (TSs), products, and complete reaction networks. Recent generative models, such as diffusion models for TS sampling and sequence-based architectures for…

Generating high-dimensional visual modalities is a computationally intensive task. A common solution is progressive generation, where the outputs are synthesized in a coarse-to-fine spectral autoregressive manner. While diffusion models…

Flow matching has emerged as a simulation-free alternative to diffusion-based generative modeling, producing samples by solving an ODE whose time-dependent velocity field is learned along an interpolation between a simple source…

We introduce Statistical Flow Matching (SFM), a novel and mathematically rigorous flow-matching framework on the manifold of parameterized probability measures inspired by the results from information geometry. We demonstrate the…

Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel…

Flow matching has recently emerged as a principled framework for learning continuous-time transport maps, enabling efficient ODE-based sampling without relying on stochastic diffusion processes. While generative modeling has shown promise…

Generating molecular graphs with desired chemical properties driven by deep graph generative models provides a very promising way to accelerate drug discovery process. Such graph generative models usually consist of two steps: learning…

Continuous diffusion and flow matching models could represent a powerful alternative to autoregressive approaches for language modelling (LM), as they unlock a host of advantages currently reserved for continuous modalities, including…

Dense flow visualization is a popular visualization paradigm. Traditionally, the various models and methods in this area use a continuous formulation, resting upon the solid foundation of functional analysis. In this work, we examine a…

Estimating three-dimensional conformations of a molecular graph allows insight into the molecule's biological and chemical functions. Fast generation of valid conformations is thus central to molecular modeling. Recent advances in…

Accurate image segmentation is essential for modern computer vision applications such as image editing, autonomous driving, and medical image analysis. In recent years, Dichotomous Image Segmentation (DIS) has become a standard task for…

Language models based on discrete diffusion have attracted widespread interest for their potential to provide faster generation than autoregressive models. Despite their promise, these models typically produce samples whose quality sharply…

We propose DeFloMat (Detection with Flow Matching), a novel generative object detection framework that addresses the critical latency bottleneck of diffusion-based detectors, such as DiffusionDet, by integrating Conditional Flow Matching…

Graph generation is a fundamental task with wide applications in modeling complex systems. Although existing methods align the spectrum or degree profile of the target graph, they often ignore the geometry induced by eigenvectors and the…

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…

We present two novel generative geometric deep learning frameworks, termed Flow Matching PointNet and Diffusion PointNet, for predicting fluid flow variables on irregular geometries by incorporating PointNet into flow matching and diffusion…

Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic samples, and the interstellar medium. We consider the task of…

Low-energy molecular conformers generation (MCG) is a foundational yet challenging problem in drug discovery. Denoising-based methods include diffusion and flow-matching methods that learn mappings from a simple base distribution to the…

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

Designing biological sequences that satisfy multiple, often conflicting, functional and biophysical criteria remains a central challenge in biomolecule engineering. While discrete flow matching models have recently shown promise for…