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

Taming the generation outcome of state of the art Diffusion and Flow-Matching (FM) models without having to re-train a task-specific model unlocks a powerful tool for solving inverse problems, conditional generation, and controlled…

Unlike discriminative approaches in autonomous driving that predict a fixed set of candidate trajectories of the ego vehicle, generative methods, such as diffusion models, learn the underlying distribution of future motion, enabling more…

Diffusion models often exhibit inconsistent sample quality due to stochastic variations inherent in their sampling trajectories. Although training-based fine-tuning (e.g. DDPO [1]) and inference-time alignment techniques[2] aim to improve…

This paper is about the problem of learning a stochastic policy for generating an object (like a molecular graph) from a sequence of actions, such that the probability of generating an object is proportional to a given positive reward for…

Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics. However, the immense scale of the chemical space makes it challenging to…

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…

Accurate and real-time radio map (RM) generation is crucial for next-generation wireless systems, yet diffusion-based approaches often suffer from large model sizes, slow iterative denoising, and high inference latency, which hinder…

Consistency models imitate the multi-step sampling of score-based diffusion in a single forward pass of a neural network. They can be learned in two ways: consistency distillation and consistency training. The former relies on the true…

Generative flow models offer powerful priors learned from large-scale natural images, but directly adapting them to restoration tasks such as motion deblurring causes severe fidelity degradation, as their training objective is inherently…

In this paper, we present a comprehensive theoretical comparison of diffusion and flow matching under the Generator Matching framework. Despite their apparent differences, both diffusion and flow matching can be viewed under the unified…

Molecular conformer generation is a fundamental task in computational chemistry. Several machine learning approaches have been developed, but none have outperformed state-of-the-art cheminformatics methods. We propose torsional diffusion, a…

Generative diffusion models have emerged as leading models in speech and image generation. However, in order to perform well with a small number of denoising steps, a costly tuning of the set of noise parameters is needed. In this work, we…

Generative models excel at synthesizing high-fidelity samples from complex data distributions, but they often violate hard constraints arising from physical laws or task specifications. A common remedy is to project intermediate samples…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Limited data and low dose constraints are common problems in a variety of tomographic reconstruction paradigms which lead to noisy and incomplete data. Over the past few years sinogram denoising has become an essential pre-processing step…

Molecular dynamics (MD) is a crucial technique for simulating biological systems, enabling the exploration of their dynamic nature and fostering an understanding of their functions and properties. To address exploration inefficiency,…

Designing molecular structures with desired chemical properties is an essential task in drug discovery and material design. However, finding molecules with the optimized desired properties is still a challenging task due to combinatorial…

Recent advances in masked diffusion language models (MDLMs) narrow the quality gap to autoregressive LMs, but their sampling remains expensive because generation requires many full-sequence denoising passes with a large Transformer and,…

Diffusion models excel in generating high-quality images. However, current diffusion models struggle to produce reliable images without guidance methods, such as classifier-free guidance (CFG). Are guidance methods truly necessary?…

We study Bayesian inverse problems with mixed noise, modeled as a combination of additive and multiplicative Gaussian components. While traditional inference methods often assume fixed or known noise characteristics, real-world…