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The design/discovery of new materials is highly non-trivial owing to the near-infinite possibilities of material candidates, and multiple required property/performance objectives. Thus, machine learning tools are now commonly employed to…

Soft Condensed Matter · Physics 2020-11-06 Rohit Batra , Hanjun Dai , Tran Doan Huan , Lihua Chen , Chiho Kim , Will R. Gutekunst , Le Song , Rampi Ramprasad

We propose a flipped-Adversarial AutoEncoder (FAAE) that simultaneously trains a generative model G that maps an arbitrary latent code distribution to a data distribution and an encoder E that embodies an "inverse mapping" that encodes a…

Machine Learning · Computer Science 2018-04-05 Jiyi Zhang , Hung Dang , Hwee Kuan Lee , Ee-Chien Chang

In recent years, the field of machine learning has made phenomenal progress in the pursuit of simulating real-world data generation processes. One notable example of such success is the variational autoencoder (VAE). In this work, with a…

Machine Learning · Statistics 2021-12-30 Hwan Goh , Sheroze Sheriffdeen , Jonathan Wittmer , Tan Bui-Thanh

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic…

Machine Learning · Computer Science 2022-03-15 Tian Xie , Xiang Fu , Octavian-Eugen Ganea , Regina Barzilay , Tommi Jaakkola

Variational autoencoders (VAE) are powerful generative models that learn the latent representations of input data as random variables. Recent studies show that VAE can flexibly learn the complex temporal dynamics of time series and achieve…

Machine Learning · Computer Science 2023-11-14 Borui Cai , Shuiqiao Yang , Longxiang Gao , Yong Xiang

The ultimate aim of the study is to explore the inverse design of porous metamaterials using a deep learning-based generative framework. Specifically, we develop a property-variational autoencoder (pVAE), a variational autoencoder (VAE)…

Machine Learning · Computer Science 2025-07-25 Phu Thien Nguyen , Yousef Heider , Dennis M. Kochmann , Fadi Aldakheel

We investigate the construction of generative models capable of encoding physical constraints that can be hard to express explicitly. For the problem of inverse material design, where one seeks to design a material with a prescribed set of…

Materials Science · Physics 2024-01-17 Khalid El-Awady

Deep generative models are stochastic neural networks capable of learning the distribution of data so as to generate new samples. Conditional Variational Autoencoder (CVAE) is a powerful deep generative model aiming at maximizing the lower…

Computer Vision and Pattern Recognition · Computer Science 2019-03-12 Shima Kamyab , Rasool Sabzi , Zohreh Azimifar

Inverse design, which seeks to find optimal parameters for a target output, is a central challenge in engineering. Surrogate-based optimization (SBO) has become a standard approach, yet it is fundamentally structured to converge to a…

Machine Learning · Computer Science 2025-10-08 Muhammad Arif Hakimi Zamrai

Layout design with complex constraints is a challenging problem to solve due to the non-uniqueness of the solution and the difficulties in incorporating the constraints into the conventional optimization-based methods. In this paper, we…

Signal Processing · Electrical Eng. & Systems 2018-06-11 Yujie Zhang , Wenjing Ye

Inverse design in nanophotonics remains challenging due to its ill-posed nature and sensitivity to input inaccuracies. We present a novel framework that combines a Conditional Variational Autoencoder (CVAE) with a tandem network, enabling…

Optics · Physics 2025-07-22 Yuxiao Li , Taeyoon Kim , Allen Zhang , Zengbo Wang , Yongmin Liu

The inherent compositional heterogeneity of multi-principal element alloys (MPEAs) gives rise to complex, spatially varying mechanical fields that cannot be uniquely determined from coarse-grained composition descriptors. This…

Materials Science · Physics 2026-04-03 Ningyu Yan , Zhuocheng Xie , Kai Guo , Yejun Gu , Huajian Gao , Yang Xiang

In this study, an image-assisted Approximate Bayesian Computation (ABC) parameter inverse method is proposed to identify the design parameters. In the proposed method, the images are mapped to a low-dimensional latent space by Variational…

Image and Video Processing · Electrical Eng. & Systems 2019-07-09 Jiaquan Wang , Yang Zeng , Xinchao Jiang , Hu Wang , Enying Li , Guangyao Li

Multiple shapes must be obtained in the mechanical design process to satisfy the required design specifications. The inverse design problem has been analyzed in previous studies to obtain such shapes. However, finding multiple shapes in a…

Computational Engineering, Finance, and Science · Computer Science 2021-06-21 Kazuo Yonekura , Kazunari Wada , Katsuyuki Suzuki

We propose Tree Variational Autoencoder (TreeVAE), a new generative hierarchical clustering model that learns a flexible tree-based posterior distribution over latent variables. TreeVAE hierarchically divides samples according to their…

Machine Learning · Computer Science 2023-11-20 Laura Manduchi , Moritz Vandenhirtz , Alain Ryser , Julia Vogt

Inverse design problems are common in engineering and materials science. The forward direction, i.e., computing output quantities from design parameters, typically requires running a numerical simulation, such as a FEM, as an intermediate…

Machine Learning · Computer Science 2026-02-18 Jens U. Kreber , Christian Weißenfels , Joerg Stueckler

Variational Autoencoders (VAEs) typically rely on a probabilistic decoder with a predefined likelihood, most commonly an isotropic Gaussian, to model the data conditional on latent variables. While convenient for optimization, this choice…

Machine Learning · Statistics 2025-04-29 Chen Xu , Qiang Wang , Lijun Sun

The variational autoencoder (VAE) is a simple and efficient generative artificial intelligence method for modeling complex probability distributions of various types of data, such as images and texts. However, it suffers some main…

Machine Learning · Computer Science 2025-02-14 Xi Chen , Shaofan Li

Machine-learning models have demonstrated a great ability to learn complex patterns and make predictions. In high-dimensional nonlinear problems of fluid dynamics, data representation often greatly affects the performance and…

Fluid Dynamics · Physics 2022-07-29 Runze Li , Yufei Zhang , Haixin Chen

The Variational Autoencoder (VAE) is a powerful framework for learning probabilistic latent variable generative models. However, typical assumptions on the approximate posterior distribution of the encoder and/or the prior, seriously…

Machine Learning · Computer Science 2020-07-13 Ifigeneia Apostolopoulou , Elan Rosenfeld , Artur Dubrawski
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