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

Flow Matching has recently emerged as a popular class of generative models for simulating a target distribution $\mu_1$ from samples drawn from a source distribution $\mu_0$. This framework relies on a fixed coupling between $\mu_0$ and…

Denoising-based models, including diffusion and flow matching, have led to substantial advances in graph generation. Despite this progress, such models remain constrained by two fundamental limitations: a computational cost that scales…

Generative models based on dynamical equations such as flows and diffusions offer exceptional sample quality, but require computationally expensive numerical integration during inference. The advent of consistency models has enabled…

We introduce FragFM, a novel hierarchical framework via fragment-level discrete flow matching for efficient molecular graph generation. FragFM generates molecules at the fragment level, leveraging a coarse-to-fine autoencoder to reconstruct…

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…

We introduce a new graph diffusion model for small molecule generation, DMol, which outperforms the state-of-the-art DiGress model in terms of validity by roughly 1.5% across all benchmarking datasets while reducing the number of diffusion…

Mass spectra, which are agglomerations of ionized fragments from targeted molecules, play a crucial role across various fields for the identification of molecular structures. A prevalent analysis method involves spectral library…

The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughput elucidation of…

Molecular crystal structure prediction represents a grand challenge in computational chemistry due to large sizes of constituent molecules and complex intra- and intermolecular interactions. While generative modeling has revolutionized…

Recently, Flow Matching models have pushed the boundaries of high-fidelity data generation across a wide range of domains. It typically employs a single large network to learn the entire generative trajectory from noise to data. Despite…

Flow Matching has emerged as a powerful framework for learning continuous transformations between distributions, enabling high-fidelity generative modeling. This work introduces Symmetrical Flow Matching (SymmFlow), a new formulation that…

Diffusion model (DM)-based channel estimation, which generates channel samples via a posteriori sampling stepwise with denoising process, has shown potential in high-precision channel state information (CSI) acquisition. However, slow…

Diffusion models have revolutionized generative tasks through high-fidelity outputs, yet flow matching (FM) offers faster inference and empirical performance gains. However, current foundation FM models are computationally prohibitive for…

Deep generative models have made rapid progress in image, text, audio, and video generation, and are increasingly being applied to structured records. For tabular data, however, generative modeling remains difficult: a dataset may contain…

Current discriminative depth estimation methods often produce blurry artifacts, while generative approaches suffer from slow sampling due to curvatures in the noise-to-depth transport. Our method addresses these challenges by framing depth…

Flow Matching (FM) is a simulation-free method for learning a continuous and invertible flow to interpolate between two distributions, and in particular to generate data from noise. Inspired by the variational nature of the diffusion…

Denoising Diffusion Probabilistic Models (DDPMs) have established a new state-of-the-art in generative image synthesis, yet their deployment is hindered by significant computational overhead during inference, often requiring up to 1,000…

The metering of gas-liquid flows is difficult due to the non-linear relationship between flow regimes and fluid properties, flow orientation, channel geometry, etc. In fact, a majority of commercial multiphase flow meters have a low…

Flow matching casts sample generation as learning a continuous-time velocity field that transports noise to data. Existing flow matching networks typically predict each point's velocity independently, considering only its location and time…

De novo molecular generation from tandem mass spectra is a challenging inverse problem whose core difficulty lies in the circular dependency between atom-level and bond-level reasoning: determining a bond's type requires knowing its…