Related papers: Flow matching for reaction pathway generation
Deterministic flow models, such as rectified flows, offer a general framework for learning a deterministic transport map between two distributions, realized as the vector field for an ordinary differential equation (ODE). However, they are…
A generative model capable of sampling realistic molecules with desired properties could accelerate chemical discovery across a wide range of applications. Toward this goal, significant effort has focused on developing models that jointly…
We propose an inference-time scaling approach for pretrained flow models. Recently, inference-time scaling has gained significant attention in LLMs and diffusion models, improving sample quality or better aligning outputs with user…
We provide the first polynomial-time convergence guarantees for the probability flow ODE implementation (together with a corrector step) of score-based generative modeling. Our analysis is carried out in the wake of recent results obtaining…
Controlled generation with pre-trained Diffusion and Flow Matching models has vast applications. One strategy for guiding ODE-based generative models is through optimizing a target loss $R(x_1)$ while staying close to the prior…
Diffusion and flow matching models generate samples by learning time-dependent vector fields whose integration transports noise to data, requiring tens to hundreds of network evaluations at inference. We instead learn the transport map…
Finding a suitable layout represents a crucial task for diverse applications in graphic design. Motivated by simpler and smoother sampling trajectories, we explore the use of Flow Matching as an alternative to current diffusion-based layout…
Diffusion models can learn rich representations during data generation, showing potential for Self-Supervised Learning (SSL), but they face a trade-off between generative quality and discriminative performance. Their iterative sampling also…
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…
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,…
Flow Matching (FM) models achieve remarkable results in generative tasks. Building upon diffusion models, FM's simulation-free training paradigm enables simplicity and efficiency but introduces a train-inference gap: model outputs cannot be…
Diffusion-based generative models have achieved state-of-the-art performance for perceptual quality in speech enhancement (SE). However, their iterative nature requires numerous Neural Function Evaluations (NFEs), posing a challenge for…
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)…
Autoregressive generative PDE solvers can be accurate one step ahead yet drift over long rollouts, especially in coarse-to-fine regimes where each step must regenerate unresolved fine scales. This is the regime of diffusion and…
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.…
Autoregressive next-step prediction models have become the de-facto standard for building data-driven neural solvers to forecast time-dependent partial differential equations (PDEs). Denoise training that is closely related to diffusion…
Pansharpening, a pivotal task in remote sensing for fusing high-resolution panchromatic and multispectral imagery, has garnered significant research interest. Recent advancements employing diffusion models based on stochastic differential…
Diffusion and flow matching models generate high-fidelity data by simulating paths defined by Ordinary or Stochastic Differential Equations (ODEs/SDEs), starting from a tractable prior distribution. The probability flow ODE formulation…
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…
Learning dynamical systems from incomplete or noisy data is inherently ill-posed, as a single observation may correspond to multiple plausible futures. While physics-based ensemble forecasting relies on perturbing initial states to capture…