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Inferring transient molecular structural dynamics from diffraction data is an ambiguous task that often requires different approximation methods. In this paper we present an attempt to tackle this problem using machine learning. While most…

Chemical Physics · Physics 2023-08-09 Hazem Daoud , Dhruv Sirohi , Endri Mjeku , John Feng , Saeed Oghbaey , R. J. Dwayne Miller

Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…

The classical method of determining the atomic structure of complex molecules by analyzing diffraction patterns is currently undergoing drastic developments. Modern techniques for producing extremely bright and coherent X-ray lasers allow a…

Biomolecules · Quantitative Biology 2015-10-12 Tomas Ekeberg , Stefan Engblom , Jing Liu

Deep learning based generative models such as deepfake have been able to generate amazing images and videos. However, these models may need significant transformation when applied to generate crystal materials structures in which the…

Materials Science · Physics 2021-12-15 Yong Zhao , Edirisuriya MD Siriwardane , Jianjun Hu

The constant demand for new functional materials calls for efficient strategies to accelerate the materials design and discovery. In addressing this challenge, machine learning generative models can offer promising opportunities since they…

Materials Science · Physics 2020-06-24 Sungwon Kim , Juhwan Noh , Geun Ho Gu , Alán Aspuru-Guzik , Yousung Jung

Drawing inspiration from the achievements of natural language processing, we adopt self-supervised learning and utilize an equivariant graph neural network to develop a unified platform designed for training generative models capable of…

Materials Science · Physics 2024-08-21 Fangze Liu , Zhantao Chen , Tianyi Liu , Ruyi Song , Yu Lin , Joshua J. Turner , Chunjing Jia

Ultrafast diffraction imaging is a powerful tool to retrieve the geometric structure of gas-phase molecules with combined picometre spatial and attosecond temporal resolution. However, structural retrieval becomes progressively difficult…

Chemical Physics · Physics 2021-10-13 Xinyao Liu , Kasra Amini , Aurelien Sanchez , Blanca Belsa , Tobias Steinle , Jens Biegert

Recently, deep neural networks have significant progress and successful application in various fields, but they are found vulnerable to attack instances, e.g., adversarial examples. State-of-art attack methods can generate attack images by…

Machine Learning · Computer Science 2019-03-19 Ping Yu , Kaitao Song , Jianfeng Lu

Reflection High-Energy Electron Diffraction (RHEED) is a powerful tool to probe the surface reconstruction during MBE growth. However, raw RHEED patterns are difficult to interpret, especially when the wafer is rotating. A more accessible…

Mesoscale and Nanoscale Physics · Physics 2025-08-12 Abdourahman Khaireh-Walieh , Alexandre Arnoult , Sébastien Plissard , Peter R. Wiecha

Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…

Deep learning has emerged as a key tool for designing nanophotonic structures that manipulate light at sub-wavelength scales. We investigate how to inversely design plasmonic nanostructures using conditional generative adversarial networks.…

Optics · Physics 2026-05-21 Petter Persson , Nils Henriksson , Nicolò Maccaferri

Deep generative models parametrised by neural networks have recently started to provide accurate results in modelling natural images. In particular, generative adversarial networks provide an unsupervised solution to this problem. In this…

High Energy Physics - Experiment · Physics 2018-11-27 Pasquale Musella , Francesco Pandolfi

Generative models have recently received renewed attention as a result of adversarial learning. Generative adversarial networks consist of samples generation model and a discrimination model able to distinguish between genuine and synthetic…

Computer Vision and Pattern Recognition · Computer Science 2019-05-22 Cyprien Ruffino , Romain Hérault , Eric Laloy , Gilles Gasso

We introduce a new attack paradigm that embeds hidden adversarial capabilities directly into diffusion models via fine-tuning, without altering their observable behavior or requiring modifications during inference. Unlike prior approaches…

Machine Learning · Computer Science 2025-04-15 Lucas Beerens , Desmond J. Higham

Recent advances in deep learning have enabled the generation of realistic data by training generative models on large datasets of text, images, and audio. While these models have demonstrated exceptional performance in generating novel and…

Materials Science · Physics 2024-06-17 Izumi Takahara , Kiyou Shibata , Teruyasu Mizoguchi

We propose a framework of generative adversarial networks with multiple discriminators, which collaborate to represent a real dataset more effectively. Our approach facilitates learning a generator consistent with the underlying data…

Machine Learning · Computer Science 2024-04-04 Jinyoung Choi , Bohyung Han

Recently, machine learning has been introduced in the inverse design of physical devices, i.e., the automatic generation of device geometries for a desired physical response. In particular, generative adversarial networks have been proposed…

Optics · Physics 2025-02-18 Timo Gahlmann , Philippe Tassin

Using a large-scale, experimentally captured 3D microstructure dataset, we implement the generative adversarial network (GAN) framework to learn and generate 3D microstructures of solid oxide fuel cell electrodes. The generated…

Image and Video Processing · Electrical Eng. & Systems 2020-06-25 Tim Hsu , William K. Epting , Hokon Kim , Harry W. Abernathy , Gregory A. Hackett , Anthony D. Rollett , Paul A. Salvador , Elizabeth A. Holm

Enabling highly-mobile millimeter wave (mmWave) systems is challenging because of the huge training overhead associated with acquiring the channel knowledge or designing the narrow beams. Current mmWave beam training and channel estimation…

Information Theory · Computer Science 2018-08-08 Xiaofeng Li , Ahmed Alkhateeb , Cihan Tepedelenlioğlu

Electron diffraction through a thin patterned silicon membrane can be used to create complex spatial modulations in electron distributions by varying the intensity of different reflections using parameters such as crystallographic…

Accelerator Physics · Physics 2019-05-30 L. E. Malin , W. S. Graves , M. Holl , J. C. H. Spence , E. A. Nanni , R. K. Li , X. Shen , S. Weathersby
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