相关论文: MDDM: A Molecular Dynamics Diffusion Model to Pred…

Diffusion-based generative models (DBGMs) perturb data to a target noise distribution and reverse this process to generate samples. The choice of noising process, or inference diffusion process, affects both likelihoods and sample quality.…

Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a novel Straight-Line Diffusion Model (SLDM) to tackle this…

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

Natural and expressive human motion generation is the holy grail of computer animation. It is a challenging task, due to the diversity of possible motion, human perceptual sensitivity to it, and the difficulty of accurately describing it.…

With the development of deep learning, speech enhancement has been greatly optimized in terms of speech quality. Previous methods typically focus on the discriminative supervised learning or generative modeling, which tends to introduce…

Generative quantum machine learning has gained significant attention for its ability to produce quantum states with desired distributions. Among various quantum generative models, quantum denoising diffusion probabilistic models (QuDDPMs)…

Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…

We present Bayesian Diffusion Models (BDM), a prediction algorithm that performs effective Bayesian inference by tightly coupling the top-down (prior) information with the bottom-up (data-driven) procedure via joint diffusion processes. We…

The conditional diffusion model (CDM) enhances the standard diffusion model by providing more control, improving the quality and relevance of the outputs, and making the model adaptable to a wider range of complex tasks. However, inaccurate…

Controllable layout generation aims at synthesizing plausible arrangement of element bounding boxes with optional constraints, such as type or position of a specific element. In this work, we try to solve a broad range of layout generation…

Diffusion models (DMs) have been adopted across diverse fields with its remarkable abilities in capturing intricate data distributions. In this paper, we propose a Fast Diffusion Model (FDM) to significantly speed up DMs from a stochastic…

Conventional diffusion models typically relies on a fixed forward process, which implicitly defines complex marginal distributions over latent variables. This can often complicate the reverse process' task in learning generative…

Denoising diffusion probabilistic models have recently demonstrated state-of-the-art generative performance and have been used as strong pixel-level representation learners. This paper decomposes the interrelation between the generative…

Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…

Diffusion and flow matching models have achieved remarkable success in text-to-image generation. However, these models typically rely on the predetermined denoising schedules for all prompts. The multi-step reverse diffusion process can be…

With the emergence of diffusion models as a frontline generative model, many researchers have proposed molecule generation techniques with conditional diffusion models. However, the unavoidable discreteness of a molecule makes it difficult…

Diffusion models have recently exhibited remarkable abilities to synthesize striking image samples since the introduction of denoising diffusion probabilistic models (DDPMs). Their key idea is to disrupt images into noise through a fixed…

Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative…

Diffusion models (DMs) are a powerful generative framework that have attracted significant attention in recent years. However, the high computational cost of training DMs limits their practical applications. In this paper, we start with a…

Masked Diffusion Models (MDMs) have emerged as one of the most promising paradigms for generative modeling over discrete domains. It is known that MDMs effectively train to decode tokens in a random order, and that this ordering has…