Related papers: Vector Field Oriented Diffusion Model for Crystal …

This article considers the generative modeling of the (mixed) states of quantum systems, and an approach based on denoising diffusion model is proposed. The key contribution is an algorithmic innovation that respects the physical nature of…

Diffusion-based deep generative models have emerged as powerful tools for inverse materials design. Yet, many existing approaches overlook essential chemical constraints such as oxidation state balance, which can lead to chemically invalid…

Channel modelling is essential to designing modern wireless communication systems. The increasing complexity of channel modelling and the cost of collecting high-quality wireless channel data have become major challenges. In this paper, we…

Crystal Structure Prediction (CSP) remains a fundamental challenge with significant implications for the development of new materials and the advancement of various scientific disciplines. Recent developments have shown that generative…

Novel view synthesis from a single input image is a challenging task, where the goal is to generate a new view of a scene from a desired camera pose that may be separated by a large motion. The highly uncertain nature of this synthesis task…

This work introduces the generative fractional diffusion model for protein generation (ProT-GFDM), a novel generative framework that employs fractional stochastic dynamics for protein backbone structure modeling. This approach builds on the…

Diffusion models are at the vanguard of generative AI research with renowned solutions such as ImageGen by Google Brain and DALL.E 3 by OpenAI. Nevertheless, the potential merits of diffusion models for communication engineering…

Denoising diffusion probabilistic models (DDPMs) have pioneered new state-of-the-art results in disciplines such as computer vision and computational biology for diverse tasks ranging from text-guided image generation to structure-guided…

Crystal generative models have shown rapid progress for accelerating the discovery of bulk, periodic materials. However, many material systems such as 2D superconductors, thin film semiconductors, and catalytic surfaces are diperiodic,…

Despite the remarkable progress in deep generative models, synthesizing high-resolution and temporally coherent videos still remains a challenge due to their high-dimensionality and complex temporal dynamics along with large spatial…

We present CrystalDiT, a diffusion transformer for crystal structure generation that achieves state-of-the-art performance by challenging the trend of architectural complexity. Instead of intricate, multi-stream designs, CrystalDiT employs…

Evaluating image generation models such as generative adversarial networks (GANs) is a challenging problem. A common approach is to compare the distributions of the set of ground truth images and the set of generated test images. The…

Generative artificial intelligence offers a promising avenue for materials discovery, yet its advantages over traditional methods remain unclear. In this work, we introduce and benchmark two baseline approaches - random enumeration of…

Generative models based on diffusion have become the state of the art in the last few years, notably for image generation. Here, we analyse them in the high-dimensional limit, where data are formed by a very large number of variables. We…

Diffusion models, as a novel generative paradigm, have achieved remarkable success in various image generation tasks such as image inpainting, image-to-text translation, and video generation. Graph generation is a crucial computational task…

Extracting 3D atomic coordinates from spectroscopic data is a longstanding inverse problem. We present an equivariant diffusion model that generates site-specific 3D structures directly from near-edge spectra (ELNES/XANES). Trained on Si-O…

Fr\'echet Inception Distance (FID), computed with an ImageNet pretrained Inception-v3 network, is widely used as a state-of-the-art evaluation metric for generative models. It assumes that feature vectors from Inception-v3 follow a…

Generative AI presents chemists with novel ideas for drug design and facilitates the exploration of vast chemical spaces. Diffusion models (DMs), an emerging tool, have recently attracted great attention in drug R\&D. This paper…

In recent years, progress has been made in generating new crystalline materials using generative machine learning models, though gaps remain in efficiently generating crystals based on target properties. This paper proposes the Con-CDVAE…

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as…