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Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable material, we present…

Artificial Intelligence · Computer Science 2025-09-30 Zhelin Li , Rami Mrad , Runxian Jiao , Guan Huang , Jun Shan , Shibing Chu , Yuanping Chen

In this paper, we propose the first framework that enables solving graph learning tasks of all levels (node, edge and graph) and all types (generation, regression and classification) using one formulation. We first formulate prediction…

Machine Learning · Computer Science 2024-11-01 Cai Zhou , Xiyuan Wang , Muhan Zhang

The development of generative design driven by artificial intelligence algorithms is speedy. There are two research gaps in the current research: 1) Most studies only focus on the relationship between design elements and pay little…

Computer Vision and Pattern Recognition · Computer Science 2023-12-19 Ran Chen , Xingjian Yi , Jing Zhao , Yueheng He , Bainian Chen , Xueqi Yao , Fangjun Liu , Haoran Li , Zeke Lian

By decomposing the image formation process into a sequential application of denoising autoencoders, diffusion models (DMs) achieve state-of-the-art synthesis results on image data and beyond. Additionally, their formulation allows for a…

Computer Vision and Pattern Recognition · Computer Science 2022-04-14 Robin Rombach , Andreas Blattmann , Dominik Lorenz , Patrick Esser , Björn Ommer

Generative AI has redefined artificial intelligence, enabling the creation of innovative content and customized solutions that drive business practices into a new era of efficiency and creativity. In this paper, we focus on diffusion…

Machine Learning · Computer Science 2024-03-21 Zihao Li , Hui Yuan , Kaixuan Huang , Chengzhuo Ni , Yinyu Ye , Minshuo Chen , Mengdi Wang

Deep Generative Models (DGMs) are widely used to create innovative designs across multiple industries, ranging from fashion to the automotive sector. In addition to generating images of high visual quality, the task of structural design…

Computer Vision and Pattern Recognition · Computer Science 2023-11-21 Jiajie Fan , Laure Vuaille , Thomas Bäck , Hao Wang

Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably…

Disordered Systems and Neural Networks · Physics 2026-01-21 Kai Yang , Daniel Schwalbe-Koda

Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…

Biomolecules · Quantitative Biology 2023-02-27 Gabriele Corso

Diffusion models have emerged as a powerful framework for generative tasks in deep learning. They decompose generative modeling into two computational primitives: deterministic neural-network evaluation and stochastic sampling. Current…

Machine Learning · Computer Science 2026-03-31 Nihal Sanjay Singh , Mazdak Mohseni-Rajaee , Shaila Niazi , Kerem Y. Camsari

The efficiency of multi-agent systems driven by large language models (LLMs) largely hinges on their communication topology. However, designing an optimal topology is a non-trivial challenge, as it requires balancing competing objectives…

Computation and Language · Computer Science 2026-05-19 Eric Hanchen Jiang , Mengting Li , Guancheng Wan , Sophia Yin , Yuchen Wu , Xiao Liang , Xinfeng Li , Yizhou Sun , Wei Wang , Kai-Wei Chang , Ying Nian Wu

In the domain of architectural design, the foundational essence of creativity and human intelligence lies in the mastery of solving floorplans, a skill demanding distinctive expertise and years of experience. Traditionally, the…

Machine Learning · Computer Science 2024-12-11 Mohamed R. Ibrahim , Josef Musil , Irene Gallou

Generative models have had a profound impact on vision and language, paving the way for a new era of multimodal generative applications. While these successes have inspired researchers to explore using generative models in science and…

Machine Learning · Computer Science 2023-06-05 Giorgio Giannone , Akash Srivastava , Ole Winther , Faez Ahmed

Generative diffusion models, famous for their performance in image generation, are popular in various cross-domain applications. However, their use in the communication community has been mostly limited to auxiliary tasks like data modeling…

Networking and Internet Architecture · Computer Science 2025-03-11 Ruihuai Liang , Bo Yang , Zhiwen Yu , Bin Guo , Xuelin Cao , Mérouane Debbah , H. Vincent Poor , Chau Yuen

Creative image generation has emerged as a compelling area of research, driven by the need to produce novel and high-quality images that expand the boundaries of imagination. In this work, we propose a novel framework for creative…

Computer Vision and Pattern Recognition · Computer Science 2026-02-04 Kunpeng Song , Ahmed Elgammal

Recent advances in denoising diffusion models have enabled rapid generation of optimized structures for topology optimization. However, these models often rely on surrogate predictors to enforce physical constraints, which may fail to…

Machine Learning · Computer Science 2025-08-05 Euihyun Kim , Keun Park , Yeoneung Kim

Recently, diffusion models have achieved great success in image synthesis. However, when it comes to the layout-to-image generation where an image often has a complex scene of multiple objects, how to make strong control over both the…

Computer Vision and Pattern Recognition · Computer Science 2024-03-13 Guangcong Zheng , Xianpan Zhou , Xuewei Li , Zhongang Qi , Ying Shan , Xi Li

Deep neural networks have brought remarkable breakthroughs in medical image analysis. However, due to their data-hungry nature, the modest dataset sizes in medical imaging projects might be hindering their full potential. Generating…

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer…

Materials Science · Physics 2023-06-21 Rachel K. Luu , Marcin Wysokowski , Markus J. Buehler

Diffusion models are rising as a powerful solution for high-fidelity image generation, which exceeds GANs in quality in many circumstances. However, their slow training and inference speed is a huge bottleneck, blocking them from being used…

Computer Vision and Pattern Recognition · Computer Science 2023-03-24 Hao Phung , Quan Dao , Anh Tran

In this work we study how diffusion-based generative models produce high-dimensional data, such as an image, by implicitly relying on a manifestation of a low-dimensional set of latent abstractions, that guide the generative process. We…

Machine Learning · Computer Science 2024-10-07 Giulio Franzese , Mattia Martini , Giulio Corallo , Paolo Papotti , Pietro Michiardi