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In light of the widespread success of generative models, a significant amount of research has gone into speeding up their sampling time. However, generative models are often sampled multiple times to obtain a diverse set incurring a cost…

Machine Learning · Computer Science 2023-11-27 Gabriele Corso , Yilun Xu , Valentin de Bortoli , Regina Barzilay , Tommi Jaakkola

In recent times, large datasets hinder efficient model training while also containing redundant concepts. Dataset distillation aims to synthesize compact datasets that preserve the knowledge of large-scale training sets while drastically…

Computer Vision and Pattern Recognition · Computer Science 2026-02-27 Ayush Roy , Wei-Yang Alex Lee , Rudrasis Chakraborty , Vishnu Suresh Lokhande

We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an initial training set of only 100 small molecules, FastFlows…

Chemical Physics · Physics 2022-02-01 Nathan C. Frey , Vijay Gadepally , Bharath Ramsundar

Video-to-audio (V2A) generation aims to synthesize realistic and semantically aligned audio from silent videos, with potential applications in video editing, Foley sound design, and assistive multimedia. Although the excellent results,…

Generative control policies have recently unlocked major progress in robotics. These methods produce action sequences via diffusion or flow matching, with training data provided by demonstrations. But existing methods come with two key…

Robotics · Computer Science 2026-03-09 Vince Kurtz , Joel W. Burdick

Domain generalization (DG) attempts to generalize a model trained on single or multiple source domains to the unseen target domain. Benefiting from the success of Visual-and-Language Pre-trained models in recent years, we argue that it is…

Computer Vision and Pattern Recognition · Computer Science 2023-08-22 Geng Liu , Yuxi Wang

Generative models for structure-based molecular design hold significant promise for drug discovery, with the potential to speed up the hit-to-lead development cycle, while improving the quality of drug candidates and reducing costs. Data…

Machine Learning · Statistics 2022-04-25 Lucian Chan , Rajendra Kumar , Marcel Verdonk , Carl Poelking

Safety mechanisms for diffusion and flow models have recently been developed along two distinct paths. In robot planning, control barrier functions are employed to guide generative trajectories away from obstacles at every denoising step by…

Computer Vision and Pattern Recognition · Computer Science 2026-03-17 Mingyu Kim , Young-Heon Kim , Mijung Park

Guidance provides a simple and effective framework for posterior sampling by steering the generation process towards the desired distribution. When modeling discrete data, existing approaches mostly focus on guidance with the first-order…

Machine Learning · Computer Science 2026-04-16 Zhengyan Wan , Yidong Ouyang , Liyan Xie , Fang Fang , Hongyuan Zha , Guang Cheng

Existing rectified flow models are based on linear trajectories between data and noise distributions. This linearity enforces zero curvature, which can inadvertently force the image generation process through low-probability regions of the…

Computer Vision and Pattern Recognition · Computer Science 2025-08-26 Yan Luo , Drake Du , Hao Huang , Yi Fang , Mengyu Wang

Many generative applications, such as synthesis-based 3D molecular design, involve constructing compositional objects with continuous features. Here, we introduce Compositional Generative Flows (CGFlow), a novel framework that extends flow…

Machine Learning · Computer Science 2025-07-16 Tony Shen , Seonghwan Seo , Ross Irwin , Kieran Didi , Simon Olsson , Woo Youn Kim , Martin Ester

The emergence of generative models enables the creation of texts and images tailored to users' preferences. Existing personalized generative models have two critical limitations: lacking a dedicated paradigm for accurate preference…

Information Retrieval · Computer Science 2026-04-23 Yuting Zhang , Ying Sun , Dazhong Shen , Ziwei Xie , Feng Liu , Changwang Zhang , Xiang Liu , Jun Wang , Hui Xiong

Flow Matching has emerged as a powerful framework for learning continuous transformations between distributions, enabling high-fidelity generative modeling. This work introduces Symmetrical Flow Matching (SymmFlow), a new formulation that…

Computer Vision and Pattern Recognition · Computer Science 2026-03-24 Francisco Caetano , Christiaan Viviers , Peter H. N. De With , Fons van der Sommen

Diffusion-based text-to-image personalization have achieved great success in generating subjects specified by users among various contexts. Even though, existing finetuning-based methods still suffer from model overfitting, which greatly…

Computer Vision and Pattern Recognition · Computer Science 2024-01-31 Henglei Lv , Jiayu Xiao , Liang Li , Qingming Huang

Goal-directed molecular generation requires satisfying heterogeneous constraints such as protein--ligand compatibility and multi-objective drug-like properties, yet existing methods often optimize these constraints in isolation, failing to…

Machine Learning · Computer Science 2026-04-14 Yanting Li , Zhuoyang Jiang , Enyan Dai , Lei Wang , Wen-Cai Ye , Li Liu

Generating molecules with desired biological activities has attracted growing attention in drug discovery. Previous molecular generation models are designed as chemocentric methods that hardly consider the drug-target interaction, limiting…

Machine Learning · Computer Science 2022-10-24 Cheng Tan , Zhangyang Gao , Stan Z. Li

This study presents a generative optimization framework that builds on a fine-tuned diffusion model and reward-directed sampling to generate high-performance engineering designs. The framework adopts a parametric representation of the…

Machine Learning · Computer Science 2025-08-05 Hadi Keramati , Patrick Kirchen , Mohammed Hannan , Rajeev K. Jaiman

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

Existing text-to-image diffusion models, while excelling at subject synthesis, exhibit a persistent foreground bias that treats the background as a passive and under-optimized byproduct. This imbalance compromises global scene coherence and…

Computer Vision and Pattern Recognition · Computer Science 2026-04-14 Yang Deng , David Mould , Paul L. Rosin , Yu-Kun Lai

Classifier-Free Guidance (CFG) improves sample quality in diffusion models, but its dual-pass inference and reliance on null-condition training limit its use in few-step regimes. Attention-space guidance has emerged as a complementary…

Machine Learning · Computer Science 2026-05-19 Kwanyoung Kim