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AI-based molecule generation provides a promising approach to a large area of biomedical sciences and engineering, such as antibody design, hydrolase engineering, or vaccine development. Because the molecules are governed by physical laws,…

Machine Learning · Computer Science 2022-09-05 Lemeng Wu , Chengyue Gong , Xingchao Liu , Mao Ye , Qiang Liu

Scenario-based probabilistic forecasts have become vital for decision-makers in handling intermittent renewable energies. This paper presents a recent promising deep learning generative approach called denoising diffusion probabilistic…

Machine Learning · Computer Science 2023-08-22 Esteban Hernandez Capel , Jonathan Dumas

Test Input Generators (TIGs) are crucial to assess the ability of Deep Learning (DL) image classifiers to provide correct predictions for inputs beyond their training and test sets. Recent advancements in Generative AI (GenAI) models have…

Machine Learning · Computer Science 2024-12-24 Maryam , Matteo Biagiola , Andrea Stocco , Vincenzo Riccio

We present a masked-guided approach for a denoising diffusion probabilistic model (DDPM) trained to generate and inpaint realistic radio galaxy images. The inpainting capability is particularly relevant for reconstructing incomplete…

Astrophysics of Galaxies · Physics 2026-05-26 Rémi Poitevineau , Emma Tolley , Verlon Etsebeth

AI image generators based on diffusion models have recently garnered attention for their capability to create images from simple text prompts. However, for practical use in civil engineering they need to be able to create specific…

Machine Learning · Computer Science 2024-05-06 Joern Ploennigs , Markus Berger

The probability distribution effectively sampled by a complex Langevin process for theories with a sign problem is not known a priori and notoriously hard to understand. Diffusion models, a class of generative AI, can learn distributions…

High Energy Physics - Lattice · Physics 2024-12-05 Diaa E. Habibi , Gert Aarts , Lingxiao Wang , Kai Zhou

Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. In this work,…

Machine Learning · Computer Science 2024-11-15 Richard John , Lukas Herron , Pratyush Tiwary

Denoising diffusion probabilistic models (DDPMs) have pioneered new state-of-the-art results in disciplines such as computer vision and computational biology for diverse tasks ranging from text-guided image generation to structure-guided…

Machine Learning · Computer Science 2024-05-28 Alex Morehead , Jianlin Cheng

Diffusion-based generative models have achieved promising results recently, but raise an array of open questions in terms of conceptual understanding, theoretical analysis, algorithm improvement and extensions to discrete, structured,…

Machine Learning · Computer Science 2022-09-01 Xingchao Liu , Lemeng Wu , Mao Ye , Qiang Liu

Conventional generative models for materials discovery are predominantly trained and validated using data from Density Functional Theory (DFT) with approximate exchange-correlation functionals. This creates a fundamental bottleneck: these…

Artificial Intelligence · Computer Science 2026-04-30 Mahule Roy

Bayesian Generative AI (BayesGen-AI) methods are developed and applied to Bayesian computation. BayesGen-AI reconstructs the posterior distribution by directly modeling the parameter of interest as a mapping (a.k.a. deep learner) from a…

Computation · Statistics 2024-02-27 Nicholas G. Polson , Vadim Sokolov

We introduce the Fixed Point Diffusion Model (FPDM), a novel approach to image generation that integrates the concept of fixed point solving into the framework of diffusion-based generative modeling. Our approach embeds an implicit fixed…

Computer Vision and Pattern Recognition · Computer Science 2024-01-18 Xingjian Bai , Luke Melas-Kyriazi

Generative models, such as GANs and diffusion models, have been used to augment training sets and boost performances in different tasks. We focus on generative models for cell detection instead, i.e., locating and classifying cells in given…

Computer Vision and Pattern Recognition · Computer Science 2024-09-06 Chen Li , Xiaoling Hu , Shahira Abousamra , Meilong Xu , Chao Chen

The generation of high-quality images has become widely accessible and is a rapidly evolving process. As a result, anyone can generate images that are indistinguishable from real ones. This leads to a wide range of applications, including…

Computer Vision and Pattern Recognition · Computer Science 2024-07-12 Sergey Sinitsa , Ohad Fried

Diffusion-based generative models are extremely effective in generating high-quality images, with generated samples often surpassing the quality of those produced by other models under several metrics. One distinguishing feature of these…

Machine Learning · Computer Science 2022-10-25 Ashwini Pokle , Zhengyang Geng , Zico Kolter

How do diffusion generative models convert pure noise into meaningful images? In a variety of pretrained diffusion models (including conditional latent space models like Stable Diffusion), we observe that the reverse diffusion process that…

Computer Vision and Pattern Recognition · Computer Science 2024-03-27 Binxu Wang , John J. Vastola

The success of agricultural artificial intelligence depends heavily on large, diverse, and high-quality plant image datasets, yet collecting such data in real field conditions is costly, labor intensive, and seasonally constrained. This…

Computer Vision and Pattern Recognition · Computer Science 2025-12-23 Da Tan , Michael Beck , Christopher P. Bidinosti , Robert H. Gulden , Christopher J. Henry

Uncovering the mechanisms behind long-term memory is one of the most fascinating open problems in neuroscience and artificial intelligence. Artificial associative memory networks have been used to formalize important aspects of biological…

Machine Learning · Statistics 2023-11-20 Luca Ambrogioni

The de novo design of proteins refers to creating proteins with specific structures and functions that do not naturally exist. In recent years, the accumulation of high-quality protein structure and sequence data and technological…

Biomolecules · Quantitative Biology 2025-04-24 Yujie Qin , Ming He , Changyong Yu , Ming Ni , Xian Liu , Xiaochen Bo

Image simulations are essential tools for preparing and validating the analysis of current and future wide-field optical surveys. However, the galaxy models used as the basis for these simulations are typically limited to simple parametric…

Instrumentation and Methods for Astrophysics · Physics 2021-05-12 Francois Lanusse , Rachel Mandelbaum , Siamak Ravanbakhsh , Chun-Liang Li , Peter Freeman , Barnabas Poczos
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