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Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new materials with desired properties. In addition, these models could also be…

Materials Science · Physics 2026-01-06 Timo Reents , Arianna Cantarella , Marnik Bercx , Pietro Bonfà , Giovanni Pizzi

Masked diffusion language models (MDLMs) generate text by iteratively unmasking tokens from a fully masked sequence. Their standard confidence-based unmasking strategy systematically defers high-entropy logical connective tokens, degrading…

Computation and Language · Computer Science 2026-04-21 Shaik Aman

Diffusion models are among the most effective methods for image generation. This is in particular because, unlike GANs, they can be easily conditioned during training to produce elements with desired class or properties. However, guiding a…

Computer Vision and Pattern Recognition · Computer Science 2024-07-19 Mateusz Poleski , Jacek Tabor , Przemysław Spurek

Score distillation of 2D diffusion models has proven to be a powerful mechanism to guide 3D optimization, for example enabling text-based 3D generation or single-view reconstruction. A common limitation of existing score distillation…

Computer Vision and Pattern Recognition · Computer Science 2025-04-17 Yanbo Xu , Jayanth Srinivasa , Gaowen Liu , Shubham Tulsiani

Diffusion-based text-to-image generation models trained on extensive text-image pairs have demonstrated the ability to produce photorealistic images aligned with textual descriptions. However, a significant limitation of these models is…

Computer Vision and Pattern Recognition · Computer Science 2025-02-11 Mingyuan Zhou , Zhendong Wang , Huangjie Zheng , Hai Huang

Recent deep learning approaches seek to automate CAD creation by representing a model as a sequence of discrete commands and parameters, and then generating them using autoregressive models or continuous diffusion operating in Euclidean…

Computer Vision and Pattern Recognition · Computer Science 2026-05-07 Honghu Pan , Xiaoling Luo , Yongyong Chen , Zhenyu He , Pengyang Wang

In the text-to-image generation field, recent remarkable progress in Stable Diffusion makes it possible to generate rich kinds of novel photorealistic images. However, current models still face misalignment issues (e.g., problematic spatial…

Computer Vision and Pattern Recognition · Computer Science 2023-08-15 Leigang Qu , Shengqiong Wu , Hao Fei , Liqiang Nie , Tat-Seng Chua

Analytical diffusion models offer a mathematically transparent path to generative modeling by formulating the denoising score as an empirical-Bayes posterior mean. However, this interpretability comes at a prohibitive cost: the standard…

Machine Learning · Computer Science 2026-02-19 Xinyi Shang , Peng Sun , Jingyu Lin , Zhiqiang Shen

Diffusion models (DMs) have emerged as powerful generative models for solving inverse problems, offering a good approximation of prior distributions of real-world image data. Typically, diffusion models rely on large-scale clean signals to…

Computer Vision and Pattern Recognition · Computer Science 2024-07-17 Yifei Wang , Weimin Bai , Weijian Luo , Wenzheng Chen , He Sun

Diffusion models are the go-to method for Text-to-Image generation, but their iterative denoising processes has high inference latency. Quantization reduces compute time by using lower bitwidths, but applies a fixed precision across all…

Computer Vision and Pattern Recognition · Computer Science 2026-03-17 Basile Lewandowski , Simon Kurz , Aditya Shankar , Robert Birke , Jian-Jia Chen , Lydia Y. Chen

Structural topology optimization, which aims to find the optimal physical structure that maximizes mechanical performance, is vital in engineering design applications in aerospace, mechanical, and civil engineering. Generative adversarial…

Machine Learning · Computer Science 2022-12-07 François Mazé , Faez Ahmed

Diffusion models equipped with language models demonstrate excellent controllability in image generation tasks, allowing image processing to adhere to human instructions. However, the lack of diverse instruction-following data hampers the…

Computer Vision and Pattern Recognition · Computer Science 2024-10-11 Yongsheng Yu , Ziyun Zeng , Hang Hua , Jianlong Fu , Jiebo Luo

Classifier-guided diffusion models have emerged as a powerful approach for conditional image generation, but they suffer from overconfident predictions during early denoising steps, causing the guidance gradient to vanish. This paper…

Computer Vision and Pattern Recognition · Computer Science 2025-12-23 Seyed Alireza Javid , Amirhossein Bagheri , Nuria González-Prelcic

Recent advancements in computational chemistry have increasingly focused on synthesizing molecules based on textual instructions. Integrating graph generation with these instructions is complex, leading most current methods to use molecular…

Machine Learning · Computer Science 2025-08-27 Yuran Xiang , Haiteng Zhao , Chang Ma , Zhi-Hong Deng

Classifier-Free Guidance (CFG) is a widely used technique for improving conditional diffusion models by linearly combining the outputs of conditional and unconditional denoisers. While CFG enhances visual quality and improves alignment with…

Machine Learning · Computer Science 2025-05-28 Badr Moufad , Yazid Janati , Alain Durmus , Ahmed Ghorbel , Eric Moulines , Jimmy Olsson

Text-conditioned image generation has made significant progress in recent years with generative adversarial networks and more recently, diffusion models. While diffusion models conditioned on text prompts have produced impressive and…

Computer Vision and Pattern Recognition · Computer Science 2023-05-01 Azade Farshad , Yousef Yeganeh , Yu Chi , Chengzhi Shen , Björn Ommer , Nassir Navab

Controllable molecular graph generation is essential for material and drug discovery, where generated molecules must satisfy diverse property constraints. While recent advances in graph diffusion models have improved generation quality,…

Machine Learning · Computer Science 2025-09-30 Anjie Qiao , Zhen Wang , Chuan Chen , DeFu Lian , Enhong Chen

Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat docking as a regression problem have decreased runtime…

Biomolecules · Quantitative Biology 2023-02-14 Gabriele Corso , Hannes Stärk , Bowen Jing , Regina Barzilay , Tommi Jaakkola

We study the theoretical foundations of composition in diffusion models, with a particular focus on out-of-distribution extrapolation and length-generalization. Prior work has shown that composing distributions via linear score combination…

Machine Learning · Computer Science 2025-09-29 Arwen Bradley , Preetum Nakkiran , David Berthelot , James Thornton , Joshua M. Susskind

Controllable layout generation aims at synthesizing plausible arrangement of element bounding boxes with optional constraints, such as type or position of a specific element. In this work, we try to solve a broad range of layout generation…

Computer Vision and Pattern Recognition · Computer Science 2023-03-15 Naoto Inoue , Kotaro Kikuchi , Edgar Simo-Serra , Mayu Otani , Kota Yamaguchi