相关论文: Score-Based Generative Models for Molecule Generat…

While score-based generative models (SGMs) have achieved remarkable success in enormous image generation tasks, their mathematical foundations are still limited. In this paper, we analyze the approximation and generalization of SGMs in…

Score-based generative models (SGMs) have revolutionized the field of generative modeling, achieving unprecedented success in generating realistic and diverse content. Despite empirical advances, the theoretical basis for why optimizing the…

Score-based generative models (SGMs) need to approximate the scores $\nabla \log p_t$ of the intermediate distributions as well as the final distribution $p_T$ of the forward process. The theoretical underpinnings of the effects of these…

How do score-based generative models (SBMs) learn the data distribution supported on a low-dimensional manifold? We investigate the score model of a trained SBM through its linear approximations and subspaces spanned by local feature…

Controllable molecular graph generation is essential for material and drug discovery, where generated molecules must satisfy diverse property constraints. While recent advances in graph diffusion models have improved generation quality,…

Score-based diffusion models are a powerful class of generative models, widely utilized across diverse domains. Despite significant advancements in large-scale tasks such as text-to-image generation, their application to constrained domains…

Score-based diffusion models have emerged as one of the most promising frameworks for deep generative modelling. In this work we conduct a systematic comparison and theoretical analysis of different approaches to learning conditional…

Score-based diffusion generative models have recently emerged as a powerful tool for modelling complex data distributions. These models aim at learning the score function, which defines a map from a known probability distribution to the…

The proposed BSDE-based diffusion model represents a novel approach to diffusion modeling, which extends the application of stochastic differential equations (SDEs) in machine learning. Unlike traditional SDE-based diffusion models, our…

We introduce a new representation for 3D molecules based on their continuous atomic density fields. Using this representation, we propose a new model based on walk-jump sampling for unconditional 3D molecule generation in the continuous…

The tremendous success of generative models in recent years raises the question whether they can also be used to perform classification. Generative models have been used as adversarially robust classifiers on simple datasets such as MNIST,…

We propose a framework to perform Bayesian inference using conditional score-based diffusion models to solve a class of inverse problems in mechanics involving the inference of a specimen's spatially varying material properties from noisy…

Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accurately learning a CG force field remains a challenge. In this…

In this work, we look at Score-based generative models (also called diffusion generative models) from a geometric perspective. From a new view point, we prove that both the forward and backward process of adding noise and generating from…

Generative models are becoming a tool of choice for exploring the molecular space. These models learn on a large training dataset and produce novel molecular structures with similar properties. Generated structures can be utilized for…

Synthetic data generation is increasingly used in machine learning for training and data augmentation. Yet, current strategies often rely on external foundation models or datasets, whose usage is restricted in many scenarios due to policy…

We present SURE-Score: an approach for learning score-based generative models using training samples corrupted by additive Gaussian noise. When a large training set of clean samples is available, solving inverse problems via score-based…

Geometric representation-conditioned molecule generation provides an effective paradigm that decouples molecule representation modeling from structure generation. By decoupling molecule generation into two stages-first generating a…

Idempotent generative networks (IGNs) are a new line of generative models based on idempotent mapping to a target manifold. IGNs support both single-and multi-step generation, allowing for a flexible trade-off between computational cost and…

Score-based generative models (SGMs) are powerful tools to sample from complex data distributions. Their underlying idea is to (i) run a forward process for time $T_1$ by adding noise to the data, (ii) estimate its score function, and (iii)…