相关论文: Flow-Matching Based Refiner for Molecular Conforme…

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…

Machine-learned coarse-grained (MLCG) molecular dynamics is a promising option for modeling biomolecules. However, MLCG models currently require large amounts of data from reference atomistic molecular dynamics or substantial computation…

Video denoising aims at removing noise from videos to recover clean ones. Some existing works show that optical flow can help the denoising by exploiting the additional spatial-temporal clues from nearby frames. However, the flow estimation…

We introduce a new paradigm for generative modeling built on Continuous Normalizing Flows (CNFs), allowing us to train CNFs at unprecedented scale. Specifically, we present the notion of Flow Matching (FM), a simulation-free approach for…

Exploring molecular energy landscapes and identifying ground-state conformations are central challenges in computational chemistry. However, generating diverse low-energy conformers from molecular graphs remains expensive with traditional…

Current multi-modal image fusion methods typically rely on task-specific models, leading to high training costs and limited scalability. While generative methods provide a unified modeling perspective, they often suffer from slow inference…

Predicting low-energy molecular conformations given a molecular graph is an important but challenging task in computational drug discovery. Existing state-of-the-art approaches either resort to large scale transformer-based models that…

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…

The generation of accurate 3D molecular conformations is a pivotal challenge in computational chemistry and drug discovery. Recently, diffusion and flow matching models have achieved remarkable success. However, there is a critical…

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…

Flow matching has emerged as a promising generative approach that addresses the lengthy sampling times associated with state-of-the-art diffusion models and enables a more flexible trajectory design, while maintaining high-quality image…

Data heterogeneity hinders clinical deployment of medical image analysis models, and generative data augmentation helps mitigate this issue. However, recent diffusion-based methods that synthesize image-mask pairs often ignore distribution…

In this paper, we explore the potential of generative machine learning models as an alternative to the computationally expensive Monte Carlo (MC) simulations commonly used by the Large Hadron Collider (LHC) experiments. Our objective is to…

Flow matching has recently emerged as a powerful alternative to diffusion models, providing a continuous-time formulation for generative modeling and representation learning. Yet, we show that this framework suffers from a fundamental…

Generative models have shown robust performance on speech enhancement and restoration tasks, but most prior approaches operate offline with high latency, making them unsuitable for streaming applications. In this work, we investigate the…

Diffusion- and flow-based models have emerged as state-of-the-art generative modeling approaches, but they require many sampling steps. Consistency models can distill these models into efficient one-step generators; however, unlike flow-…

The performance of text-to-image diffusion models may be improved at test-time by scaling computation to search for a generated image that maximizes a given reward function. While existing trajectory level exploration methods improve the…

The denoising process of diffusion models can be interpreted as an approximate projection of noisy samples onto the data manifold. Moreover, the noise level in these samples approximates their distance to the underlying manifold. Building…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Diffusion models currently achieve state of the art performance for 3D molecule generation. In this work, we explore the use…

Flow models have rapidly become the go-to method for training and deploying large-scale generators, owing their success to inference-time flexibility via adjustable integration steps. A crucial ingredient in flow training is the choice of…