Related papers: Equivariant Diffusion for Molecule Generation in 3…

State-of-the-art models for 3D molecular generation are based on significant inductive biases, SE(3), permutation equivariance to respect symmetry and graph message-passing networks to capture local chemistry, yet the generated molecules…

Pretraining molecular representation models without labels is fundamental to various applications. Conventional methods mainly process 2D molecular graphs and focus solely on 2D tasks, making their pretrained models incapable of…

Generative models for 3D molecular conformations must respect Euclidean symmetries and concentrate probability mass on thermodynamically favorable, mechanically stable structures. However, E(3)-equivariant diffusion models often reproduce…

Denoising diffusion probabilistic models (DDPMs) (Ho et al. 2020) have shown impressive results on image and waveform generation in continuous state spaces. Here, we introduce Discrete Denoising Diffusion Probabilistic Models (D3PMs),…

Temporal volume images with 3D+t (4D) information are often used in medical imaging to statistically analyze temporal dynamics or capture disease progression. Although deep-learning-based generative models for natural images have been…

In recent years, 3D vision has become a crucial field within computer vision, powering a wide range of applications such as autonomous driving, robotics, augmented reality, and medical imaging. This field relies on accurate perception,…

We present Acc3D to tackle the challenge of accelerating the diffusion process to generate 3D models from single images. To derive high-quality reconstructions through few-step inferences, we emphasize the critical issue of regularizing the…

Diffusion models are a powerful tool for probabilistic forecasting, yet most applications in high-dimensional complex systems predict future states individually. This approach struggles to model complex temporal dependencies and fails to…

In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CSP as a conditional generation task. However, ensuring…

Diffusion Probabilistic Models (DPMs) have emerged as a powerful class of deep generative models, achieving remarkable performance in image synthesis tasks. However, these models face challenges in terms of widespread adoption due to their…

We propose a new score-based approach to generate 3D molecules represented as atomic densities on regular grids. First, we train a denoising neural network that learns to map from a smooth distribution of noisy molecules to the distribution…

Using diffusion models to solve inverse problems is a growing field of research. Current methods assume the degradation to be known and provide impressive results in terms of restoration quality and diversity. In this work, we leverage the…

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…

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…

Optimizing conflicting molecular properties while strictly adhering to complex 3D structural constraints constitutes a challenging Constrained Multi-Objective Optimization Problem (CMOP). Traditional Evolutionary Algorithms (EAs) destroy…

The discovery and study of new material systems rely on molecular simulations that often come with significant computational expense. We propose MDDM, a Molecular Dynamics Diffusion Model, which is capable of predicting a valid output…

Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine learning-based generative models have emerged as promising…

Diffusion models have shown remarkable performance on many generative tasks. Despite recent success, most diffusion models are restricted in that they only allow linear transformation of the data distribution. In contrast, broader family of…

Diffusion generative models are currently the most popular generative models. However, their underlying modeling process is quite complex, and starting directly with the seminal paper Denoising Diffusion Probability Model (DDPM) can be…

Methods for out-of-distribution (OOD) detection that scale to 3D data are crucial components of any real-world clinical deep learning system. Classic denoising diffusion probabilistic models (DDPMs) have been recently proposed as a robust…