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Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

Biomolecules · Quantitative Biology 2024-09-27 Bowen Jing , Hannes Stärk , Tommi Jaakkola , Bonnie Berger

This study introduces a generative imputation model leveraging graph attention networks and tabular diffusion models for completing missing parametric data in engineering designs. This model functions as an AI design co-pilot, providing…

Machine Learning · Computer Science 2024-06-19 Rui Zhou , Chenyang Yuan , Frank Permenter , Yanxia Zhang , Nikos Arechiga , Matt Klenk , Faez Ahmed

Generative models are a powerful tool in AI for material discovery. We are designing a software framework that supports a human-AI co-creation process to accelerate finding replacements for the ``forever chemicals''-- chemicals that enable…

The structural complexity of metamaterials is limitless, although in practice, most designs comprise periodic architectures which lead to materials with spatially homogeneous features. More advanced tasks, arising in e.g. soft robotics,…

Soft Condensed Matter · Physics 2016-08-03 Corentin Coulais , Eial Teomy , Koen de Reus , Yair Shokef , Martin van Hecke

Material responses to static and dynamic stimuli, represented as nonlinear curves, are design targets for engineering functionalities like structural support, impact protection, and acoustic and photonic bandgaps. Three-dimensional…

Breakthroughs in high-accuracy protein structure prediction, such as AlphaFold, have established receptor-based molecule design as a critical driver for rapid early-phase drug discovery. However, most approaches still struggle to balance…

Biomolecules · Quantitative Biology 2025-06-18 Dong Xu , Zhangfan Yang , Ka-chun Wong , Zexuan Zhu , Jiangqiang Li , Junkai Ji

We introduce AutoPartGen, a model that generates objects composed of 3D parts in an autoregressive manner. This model can take as input an image of an object, 2D masks of the object's parts, or an existing 3D object, and generate a…

Computer Vision and Pattern Recognition · Computer Science 2025-07-22 Minghao Chen , Jianyuan Wang , Roman Shapovalov , Tom Monnier , Hyunyoung Jung , Dilin Wang , Rakesh Ranjan , Iro Laina , Andrea Vedaldi

The steel structure demolition scheme needs to be compiled according to the specific engineering characteristics and the update results of the finite element model. The designers need to refer to the relevant engineering cases according to…

Computation and Language · Computer Science 2025-08-25 Zhifeng Yang , Peizong Wu

Investigating conformational landscapes of proteins is a crucial way to understand their biological functions and properties. AlphaFlow stands out as a sequence-conditioned generative model that introduces flexibility into structure…

Machine Learning · Computer Science 2024-07-18 Shaoning Li , Mingyu Li , Yusong Wang , Xinheng He , Nanning Zheng , Jian Zhang , Pheng-Ann Heng

The recent advancement of generative foundational models has ushered in a new era of image generation in the realm of natural images, revolutionizing art design, entertainment, environment simulation, and beyond. Despite producing…

Computer Vision and Pattern Recognition · Computer Science 2024-10-16 Zhiping Yu , Chenyang Liu , Liqin Liu , Zhenwei Shi , Zhengxia Zou

We report a deep generative model for regression tasks in materials informatics. The model is introduced as a component of a data imputer, and predicts more than 20 diverse experimental properties of organic molecules. The imputer is…

Computational Physics · Physics 2021-03-02 Kan Hatakeyama-Sato , Kenichi Oyaizu

Diffusion models, particularly latent diffusion models, have demonstrated remarkable success in text-driven human motion generation. However, it remains challenging for latent diffusion models to effectively compose multiple semantic…

Computer Vision and Pattern Recognition · Computer Science 2025-06-05 Jianrong Zhang , Hehe Fan , Yi Yang

Recent breakthroughs in photonics-based quantum, neuromorphic and analogue processing have pointed out the need for new schemes for fully programmable nanophotonic devices. Universal optical elements based on interferometer meshes are…

We introduce a generative model for protein backbone design utilizing geometric products and higher order message passing. In particular, we propose Clifford Frame Attention (CFA), an extension of the invariant point attention (IPA)…

Machine Learning · Computer Science 2024-11-11 Simon Wagner , Leif Seute , Vsevolod Viliuga , Nicolas Wolf , Frauke Gräter , Jan Stühmer

The design of metamaterials which support unique optical responses is the basis for most thin-film nanophotonics applications. In practice this inverse design problem can be difficult to solve systematically due to the large design…

Computational Physics · Physics 2026-05-25 Andrew Lininger , Michael Hinczewski , Giuseppe Strangi

Large language models are increasingly deployed as multi-agent systems, where specialized roles communicate and collaborate through structured interactions to solve complex tasks that often exceed the capacity of a single agent. However,…

Computation and Language · Computer Science 2026-01-28 Yimeng Wang , Jiaxing Zhao , Hongbin Xie , Hexing Ma , Yuzhen Lei , Shuangxue Liu , Xuan Song , Zichen Zhang , Haoran Zhang

Interior design is a complex and creative discipline involving aesthetics, functionality, ergonomics, and materials science. Effective solutions must meet diverse requirements, typically producing multiple deliverables such as renderings…

Computer Vision and Pattern Recognition · Computer Science 2025-06-24 Yuxuan Yang , Tao Geng

The design and discovery of new materials is fundamental to advancing scientific and technological innovation. The recent emergence of the materials genome concept holds great promise in revolutionising materials science by enabling the…

Materials Science · Physics 2024-03-20 Zhipeng Li , Nick Birbilis

Optimization of functionally graded metamaterial arrays with a high dimensional and continuous geometric design space is cumbersome and could be accelerated via machine learning tools. Mechanical metamaterials can manipulate acoustic or…

The recent availability and adaptability of text-to-image models has sparked a new era in many related domains that benefit from the learned text priors as well as high-quality and fast generation capabilities, one of which is texture…

Computer Vision and Pattern Recognition · Computer Science 2024-07-03 Raphael Bensadoun , Yanir Kleiman , Idan Azuri , Omri Harosh , Andrea Vedaldi , Natalia Neverova , Oran Gafni