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Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can…

Materials Science · Physics 2026-05-05 Ibuki Okuda , Izumi Takahara , Teruyasu Mizoguchi

Denoising diffusion models are a powerful type of generative models used to capture complex distributions of real-world signals. However, their applicability is limited to scenarios where training samples are readily available, which is not…

Computer Vision and Pattern Recognition · Computer Science 2023-11-20 Ayush Tewari , Tianwei Yin , George Cazenavette , Semon Rezchikov , Joshua B. Tenenbaum , Frédo Durand , William T. Freeman , Vincent Sitzmann

In this work, we empirically study Diffusion Transformers (DiTs) for text-to-image generation, focusing on architectural choices, text-conditioning strategies, and training protocols. We evaluate a range of DiT-based…

Computer Vision and Pattern Recognition · Computer Science 2025-03-18 Chen Chen , Rui Qian , Wenze Hu , Tsu-Jui Fu , Jialing Tong , Xinze Wang , Lezhi Li , Bowen Zhang , Alex Schwing , Wei Liu , Yinfei Yang

Transformer-based models have recently shown success in representation learning on graph-structured data beyond natural language processing and computer vision. However, the success is limited to small-scale graphs due to the drawbacks of…

Machine Learning · Computer Science 2022-10-05 Jinyoung Park , Seongjun Yun , Hyeonjin Park , Jaewoo Kang , Jisu Jeong , Kyung-Min Kim , Jung-woo Ha , Hyunwoo J. Kim

Discrete-state denoising diffusion models led to state-of-the-art performance in graph generation, especially in the molecular domain. Recently, they have been transposed to continuous time, allowing more flexibility in the reverse process…

Machine Learning · Computer Science 2024-10-07 Antoine Siraudin , Fragkiskos D. Malliaros , Christopher Morris

Diffusion Transformer (DiT), an emerging diffusion model for image generation, has demonstrated superior performance but suffers from substantial computational costs. Our investigations reveal that these costs stem from the static inference…

Computer Vision and Pattern Recognition · Computer Science 2024-10-10 Wangbo Zhao , Yizeng Han , Jiasheng Tang , Kai Wang , Yibing Song , Gao Huang , Fan Wang , Yang You

Despite their remarkable performance, modern Diffusion Transformers are hindered by substantial resource requirements during inference, stemming from the fixed and large amount of compute needed for each denoising step. In this work, we…

Graph diffusion models have emerged as state-of-the-art techniques in graph generation; yet, integrating domain knowledge into these models remains challenging. Domain knowledge is particularly important in real-world scenarios, where…

Machine Learning · Computer Science 2024-12-09 Manuel Madeira , Clement Vignac , Dorina Thanou , Pascal Frossard

Graph diffusion models have recently been proposed to synthesize entire graphs, such as molecule graphs. Although existing methods have shown great performance in generating entire graphs for graph-level learning tasks, no graph diffusion…

Machine Learning · Computer Science 2025-03-18 Yancheng Wang , Changyu Liu , Yingzhen Yang

Diffusion models are widely recognized for their ability to generate high-fidelity images. Despite the excellent performance and scalability of the Diffusion Transformer (DiT) architecture, it applies fixed compression across different…

Computer Vision and Pattern Recognition · Computer Science 2025-04-15 Weinan Jia , Mengqi Huang , Nan Chen , Lei Zhang , Zhendong Mao

Diffusion models based on permutation-equivariant networks can learn permutation-invariant distributions for graph data. However, in comparison to their non-invariant counterparts, we have found that these invariant models encounter greater…

Machine Learning · Computer Science 2024-06-21 Qi Yan , Zhengyang Liang , Yang Song , Renjie Liao , Lele Wang

Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative…

Machine Learning · Computer Science 2022-03-16 Minkai Xu , Lantao Yu , Yang Song , Chence Shi , Stefano Ermon , Jian Tang

Fine-grained control of text-to-image diffusion transformer models (DiT) remains a critical challenge for practical deployment. While recent advances such as OminiControl and others have enabled a controllable generation of diverse control…

Computer Vision and Pattern Recognition · Computer Science 2025-03-12 Zhenxiong Tan , Qiaochu Xue , Xingyi Yang , Songhua Liu , Xinchao Wang

Recent advances in Diffusion Probabilistic Models (DPMs) have set new standards in high-quality image synthesis. Yet, controlled generation remains challenging, particularly in sensitive areas such as medical imaging. Medical images feature…

Computer Vision and Pattern Recognition · Computer Science 2025-10-09 Sarah Cechnicka , Matthew Baugh , Weitong Zhang , Mischa Dombrowski , Zhe Li , Johannes C. Paetzold , Candice Roufosse , Bernhard Kainz

Generation of graphs is a major challenge for real-world tasks that require understanding the complex nature of their non-Euclidean structures. Although diffusion models have achieved notable success in graph generation recently, they are…

Machine Learning · Computer Science 2024-06-04 Jaehyeong Jo , Dongki Kim , Sung Ju Hwang

Controllable text-to-audio generation aims to synthesize audio from textual descriptions while satisfying user-specified constraints, including event types, temporal sequences, and onset and offset timestamps. This enables precise control…

Sound · Computer Science 2026-02-10 Yisu Liu , Chenxing Li , Wanqian Zhang , Wenfu Wang , Meng Yu , Ruibo Fu , Zheng Lin , Weiping Wang , Dong Yu

We introduce a framework for joint grounded scene graph - image generation, a challenging task involving high-dimensional, multi-modal structured data. To effectively model this complex joint distribution, we adopt a factorized approach:…

Computer Vision and Pattern Recognition · Computer Science 2025-08-05 Bicheng Xu , Qi Yan , Renjie Liao , Lele Wang , Leonid Sigal

Diffusion models are central to generative modeling and have been adapted to graphs by diffusing adjacency matrix representations. The challenge of having up to $n!$ such representations for graphs with $n$ nodes is only partially mitigated…

While generative modeling on time series facilitates more capable and flexible probabilistic forecasting, existing generative time series models do not address the multi-dimensional properties of time series data well. The prevalent…

Machine Learning · Computer Science 2026-02-09 Haoran Zhang , Haixuan Liu , Yong Liu , Yunzhong Qiu , Yuxuan Wang , Jianmin Wang , Mingsheng Long

Generative modelling paradigms based on denoising diffusion processes have emerged as a leading candidate for conditional sampling in inverse problems. In many real-world applications, we often have access to large, expensively trained…