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The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Biomolecules · Quantitative Biology 2025-01-09 Bobin Yang , Jie Deng , Zhenghan Chen , Ruoxue Wu

Denoising diffusion probabilistic models (DDPMs) (Ho et al. 2020) have shown impressive results on image and waveform generation in continuous state spaces. Here, we introduce Discrete Denoising Diffusion Probabilistic Models (D3PMs),…

Machine Learning · Computer Science 2023-02-23 Jacob Austin , Daniel D. Johnson , Jonathan Ho , Daniel Tarlow , Rianne van den Berg

We introduce a new generative model that combines latent diffusion with persistent homology to create 3D shapes with high diversity, with a special emphasis on their topological characteristics. Our method involves representing 3D shapes as…

Computer Vision and Pattern Recognition · Computer Science 2024-02-01 Jiangbei Hu , Ben Fei , Baixin Xu , Fei Hou , Weidong Yang , Shengfa Wang , Na Lei , Chen Qian , Ying He

In recent years, diffusion models (DMs) have become a popular method for generating synthetic data. By achieving samples of higher quality, they quickly became superior to generative adversarial networks (GANs) and the current…

Computer Vision and Pattern Recognition · Computer Science 2024-05-14 Denisa Qosja , Simon Wagner , Daniel O'Hagan

The field of generative models has recently witnessed significant progress, with diffusion models showing remarkable performance in image generation. In light of this success, there is a growing interest in exploring the application of…

Computer Vision and Pattern Recognition · Computer Science 2023-06-21 Ariel Lapid , Idan Achituve , Lior Bracha , Ethan Fetaya

Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…

Machine Learning · Computer Science 2022-09-14 Lei Huang , Hengtong Zhang , Tingyang Xu , Ka-Chun Wong

Recent strides in Text-to-3D techniques have been propelled by distilling knowledge from powerful large text-to-image diffusion models (LDMs). Nonetheless, existing Text-to-3D approaches often grapple with challenges such as…

Computer Vision and Pattern Recognition · Computer Science 2023-08-23 Yiwen Chen , Chi Zhang , Xiaofeng Yang , Zhongang Cai , Gang Yu , Lei Yang , Guosheng Lin

In-context segmentation has drawn increasing attention with the advent of vision foundation models. Its goal is to segment objects using given reference images. Most existing approaches adopt metric learning or masked image modeling to…

Computer Vision and Pattern Recognition · Computer Science 2025-03-11 Chaoyang Wang , Xiangtai Li , Henghui Ding , Lu Qi , Jiangning Zhang , Yunhai Tong , Chen Change Loy , Shuicheng Yan

This paper presents an innovative method using Latent Diffusion Models (LDMs) to generate temperature fields from phase indicator maps. By leveraging the BubbleML dataset from numerical simulations, the LDM translates phase field data into…

Fluid Dynamics · Physics 2025-01-29 UngJin Na , JunYoung Seo , Taeil Kim , ByongGuk Jeon , HangJin Jo

Diffusion models have emerged as a powerful paradigm in video synthesis tasks including prediction, generation, and interpolation. Due to the limitation of the computational budget, existing methods usually implement conditional diffusion…

Computer Vision and Pattern Recognition · Computer Science 2023-06-06 Siyuan Yang , Lu Zhang , Yu Liu , Zhizhuo Jiang , You He

Discrete Element Method (DEM) simulations of granular media are computationally intensive, particularly during initialization phases dominated by large displacements and kinetic energy. This paper presents a novel generative pipeline based…

Machine Learning · Computer Science 2026-03-23 Muhammad Moeeze Hassan , Régis Cottereau , Filippo Gatti , Patryk Dec

As a class of fruitful approaches, diffusion probabilistic models (DPMs) have shown excellent advantages in high-resolution image reconstruction. On the other hand, masked autoencoders (MAEs), as popular self-supervised vision learners,…

Computer Vision and Pattern Recognition · Computer Science 2023-12-14 Zhiyuan Ma , zhihuan yu , Jianjun Li , Bowen Zhou

Consistency Models (CMs) have significantly accelerated the sampling process in diffusion models, yielding impressive results in synthesizing high-resolution images. To explore and extend these advancements to point-cloud-based 3D shape…

Computer Vision and Pattern Recognition · Computer Science 2025-12-30 Bi'an Du , Wei Hu , Renjie Liao

Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow…

Machine Learning · Computer Science 2024-04-23 Can Xu , Haosen Wang , Weigang Wang , Pengfei Zheng , Hongyang Chen

Time series generation is a crucial research topic in the area of decision-making systems, which can be particularly important in domains like autonomous driving, healthcare, and, notably, robotics. Recent approaches focus on learning in…

Machine Learning · Computer Science 2024-09-16 Jian Qian , Bingyu Xie , Biao Wan , Minhao Li , Miao Sun , Patrick Yin Chiang

We investigate the geometry of predictive information across the layers of large language models (LLMs). We repurpose representation lenses-learned affine maps trained to predict the next token from intermediate residual streams-as…

Machine Learning · Computer Science 2026-05-12 Gianfranco Lombardo , Giuseppe Trimigno , Stefano Cagnoni

The tremendous progress in neural image generation, coupled with the emergence of seemingly omnipotent vision-language models has finally enabled text-based interfaces for creating and editing images. Handling generic images requires a…

Computer Vision and Pattern Recognition · Computer Science 2023-07-27 Omri Avrahami , Ohad Fried , Dani Lischinski

By enabling capturing of 3D point clouds that reflect the geometry of the immediate environment, LiDAR has emerged as a primary sensor for autonomous systems. If a LiDAR scan is too sparse, occluded by obstacles, or too small in range,…

Computer Vision and Pattern Recognition · Computer Science 2024-10-16 Ryan Faulkner , Luke Haub , Simon Ratcliffe , Anh-Dzung Doan , Ian Reid , Tat-Jun Chin

Reconstructing the structural geology and mineral composition of the first few kilometers of the Earth's subsurface from sparse or indirect surface observations remains a long-standing challenge with critical applications in mineral…

Computer Vision and Pattern Recognition · Computer Science 2026-01-21 Simon Ghyselincks , Valeriia Okhmak , Stefano Zampini , George Turkiyyah , David Keyes , Eldad Haber

Time series forecasting in specialized domains is often constrained by limited data availability, where conventional models typically require large-scale datasets to effectively capture underlying temporal dynamics. To tackle this few-shot…

Machine Learning · Computer Science 2026-02-03 Haonan Shi , Dehua Shuai , Liming Wang , Xiyang Liu , Long Tian