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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…
In this paper, we propose a computational framework,which is based on a domain decomposition technique, to employ both finite element method (which is a popular continuum modeling approach) and lattice Boltzmann method (which is a popular…
Score-based diffusion models currently constitute the state of the art in continuous generative modeling. These methods are typically formulated via overdamped or underdamped Ornstein--Uhlenbeck-type stochastic differential equations, in…
Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule generation, surpassing score-based diffusion models. However,…
We propose conditional flows of the maximum mean discrepancy (MMD) with the negative distance kernel for posterior sampling and conditional generative modeling. This MMD, which is also known as energy distance, has several advantageous…
Flow Matching has become a cornerstone of modern generative models like Stable Diffusion 3, largely due to the efficiency of its Rectified Flow (RF) variant. The success of RF hinges on iteratively learning straight trajectories, pushing…
Recent diffusion and flow matching models have demonstrated strong capabilities in image generation and editing by progressively removing noise through iterative sampling. While this enables flexible inversion for semantic-preserving edits,…
Fast and accurate generation of molecular conformers is desired for downstream computational chemistry and drug discovery tasks. Currently, training and sampling state-of-the-art diffusion or flow-based models for conformer generation…
Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…
We introduce $\texttt{PairFlow}$, a lightweight preprocessing step for training Discrete Flow Models (DFMs) to achieve few-step sampling without requiring a pretrained teacher. DFMs have recently emerged as a new class of generative models…
In the realm of Artificial Intelligence Generated Content (AIGC), flow-matching models have emerged as a powerhouse, achieving success due to their robust theoretical underpinnings and solid ability for large-scale generative modeling.…
We introduce Midpoint Generative Models (MGM), a principled framework for training one-step generative models. MGM is based on a simple symmetry of Flow Matching with linear interpolation: when the two endpoint distributions coincide, the…
When the flow is sufficiently rarefied, a temperature gradient, for example, between two walls separated by a few mean free paths, induces a gas flow---an observation attributed to the thermo-stress convection effects at microscale. The…
Flow Matching (FM) (also referred to as stochastic interpolants or rectified flows) stands out as a class of generative models that aims to bridge in finite time the target distribution $\nu^\star$ with an auxiliary distribution $\mu$,…
In this paper, a Burnett-level discrete Boltzmann model (DBM) is proposed for the compressible flow in a force field, and a discrete velocity set with 25 velocities is constructed for the DBM, featuring good spatial symmetry. In the…
Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly…
We introduce COT-FM, a general framework that reshapes the probability path in Flow Matching (FM) to achieve faster and more reliable generation. FM models often produce curved trajectories due to random or batchwise couplings, which…
Conformational dynamics of biomolecules are of fundamental importance for their function. Single-molecule F\"orster Resonance Energy Transfer (smFRET) is a powerful approach to inform on the structure and the dynamics of labeled molecules.…
A coarse-grained water model is developed using multistate iterative Boltzmann inversion. Following previous work, the k-means algorithm is used to dynamically map multiple water molecules to a single coarse-grained bead, allowing the use…
The Schr\"odinger bridge problem is concerned with finding a stochastic dynamical system bridging two marginal distributions that minimises a certain transportation cost. This problem, which represents a generalisation of optimal transport…