Related papers: MDM: Molecular Diffusion Model for 3D Molecule Gen…

Generating photos satisfying multiple constraints find broad utility in the content creation industry. A key hurdle to accomplishing this task is the need for paired data consisting of all modalities (i.e., constraints) and their…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer generation. However, applying DiTs to molecules introduces…

Diffusion-based generative modeling has been achieving state-of-the-art results on various generation tasks. Most diffusion models, however, are limited to a single-generation modeling. Can we generalize diffusion models with the ability of…

Disordered metamaterials are promising for programming physical properties across diverse applications, yet their inverse design remains challenging due to the non-intuitive structure-property relationships and large design spaces. Recent…

Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and,…

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…

Due to the three-dimensional nature of CT- or MR-scans, generative modeling of medical images is a particularly challenging task. Existing approaches mostly apply patch-wise, slice-wise, or cascaded generation techniques to fit the…

Molecular conformation generation plays key roles in computational drug design. Recently developed deep learning methods, particularly diffusion models have reached competitive performance over traditional cheminformatical approaches.…

Score-based diffusion models (SBDM) have recently emerged as state-of-the-art approaches for image generation. Existing SBDMs are typically formulated in a finite-dimensional setting, where images are considered as tensors of finite size.…

Deep generative models have been shown powerful in generating novel molecules with desired chemical properties via their representations such as strings, trees or graphs. However, these models are limited in recommending synthetic routes…

Generative models aim to learn the distribution of observed data by generating new instances. With the advent of neural networks, deep generative models, including variational autoencoders (VAEs), generative adversarial networks (GANs), and…

Diffusion-based generative models in SE(3)-invariant space have demonstrated promising performance in molecular conformation generation, but typically require solving stochastic differential equations (SDEs) with thousands of update steps.…

Facial expression generation is one of the most challenging and long-sought aspects of character animation, with many interesting applications. The challenging task, traditionally having relied heavily on digital craftspersons, remains yet…

How can diffusion models process 3D geometries in a coarse-to-fine manner, akin to our multiscale view of the world? In this paper, we address the question by focusing on a fundamental biochemical problem of generating 3D molecular…

Automatic layout generation that can synthesize high-quality layouts is an important tool for graphic design in many applications. Though existing methods based on generative models such as Generative Adversarial Networks (GANs) and…

This paper explores leveraging the Clifford algebra's expressive power for $\E(n)$-equivariant diffusion models. We utilize the geometric products between Clifford multivectors and the rich geometric information encoded in Clifford…

Diffusion models (DMs) have emerged as a powerful class of generative AI models, showing remarkable potential in anomaly detection (AD) tasks across various domains, such as cybersecurity, fraud detection, healthcare, and manufacturing. The…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

Generative models of graphs based on discrete Denoising Diffusion Probabilistic Models (DDPMs) offer a principled approach to molecular generation by systematically removing structural noise through iterative atom and bond adjustments.…