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Algorithms for machine learning-guided design, or design algorithms, use machine learning-based predictions to propose novel objects with desired property values. Given a new design task -- for example, to design novel proteins with high…

Machine Learning · Computer Science 2025-07-04 Clara Fannjiang , Ji Won Park

In addition to the forward inference of materials properties using machine learning, generative deep learning techniques applied on materials science allow the inverse design of materials, i.e., assessing the…

Materials Science · Physics 2024-10-01 Teng Long , Yixuan Zhang , Hongbin Zhang

Mechanical metamaterials enable precise control over structural properties, but their design method remains challenging due to their complex structure. Although additive manufacturing has expanded geometric freedom, navigating this vast and…

Soft Condensed Matter · Physics 2025-09-18 Kijung Kim , Seungwook Hong , Wonjun Jung , Wooseok Kim , Namjung Kim , Howon Lee

Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…

Materials Science · Physics 2023-01-18 Rongzhi Dong , Yuqi Song , Edirisuriya M. D. Siriwardane , Jianjun Hu

Graph generation is a critical yet challenging task, as empirical analyses require a deep understanding of complex, non-Euclidean structures. Diffusion models have recently made significant advances in graph generation, but these models are…

Machine Learning · Computer Science 2026-03-13 Yiming Huang , Tolga Birdal

Machine learning models for repeated measurements are limited. Using topological data analysis (TDA), we present a classifier for repeated measurements which samples from the data space and builds a network graph based on the data topology.…

Machine Learning · Computer Science 2019-04-08 Henri Riihimäki , Wojciech Chachólski , Jakob Theorell , Jan Hillert , Ryan Ramanujam

Gradient Boosted Decision Trees (GBDTs) are dominant machine learning algorithms for modeling discrete or tabular data. Unlike neural networks with millions of trainable parameters, GBDTs optimize loss function in an additive manner and…

Machine Learning · Computer Science 2022-11-22 Jean Pachebat , Sergei Ivanov

In this paper, we propose Continuous Graph Flow, a generative continuous flow based method that aims to model complex distributions of graph-structured data. Once learned, the model can be applied to an arbitrary graph, defining a…

Machine Learning · Computer Science 2019-10-01 Zhiwei Deng , Megha Nawhal , Lili Meng , Greg Mori

In this paper, a computationally efficient data-driven hybrid automaton model is proposed to capture unknown complex dynamical system behaviors using multiple neural networks. The sampled data of the system is divided by valid partitions…

Systems and Control · Electrical Eng. & Systems 2023-04-28 Yejiang Yang , Zihao Mo , Weiming Xiang

Permitting multiple materials within a topology optimization setting increases the search space of the technique, which facilitates obtaining high-performing and efficient optimized designs. Structures with multiple materials involving…

Computational Engineering, Finance, and Science · Computer Science 2023-05-16 Prabhat kumar

The growing adoption of Industrial Internet of Things (IIoT) technologies enables automated, real-time collection of manufacturing process data, unlocking new opportunities for data-driven product development. Current data-driven methods…

Machine Learning · Computer Science 2025-12-11 Jiahang Li , Lucas Cazzonelli , Jacqueline Höllig , Markus Doellken , Sven Matthiesen

Multiscale topology optimization is crucial for designing porous infill structures with high stiffness-to-weight ratios and excellent energy absorption. Although gradient-based methods provide a rigorous framework, they are computationally…

Optimization and Control · Mathematics 2025-10-13 Shuzhi Xu , Yifan Guo , Hiroki Kawabe , Kentaro Yaji

The research of metamaterials has achieved enormous success in the manipulation of light in an artificially prescribed manner using delicately designed sub-wavelength structures, so-called meta-atoms. Even though modern numerical methods…

Optics · Physics 2019-01-31 Wei Ma , Feng Cheng , Yihao Xu , Qinlong Wen , Yongmin Liu

An alternative data-driven modeling approach has been proposed and employed to gain fundamental insights into robot motion interaction with granular terrain at certain length scales. The approach is based on an integration of dimension…

Robotics · Computer Science 2025-06-13 Guanjin Wang , Xiangxue Zhao , Shapour Azarm , Balakumar Balachandran

Predicting the resilience of complex networks, which represents the ability to retain fundamental functionality amidst external perturbations or internal failures, plays a critical role in understanding and improving real-world complex…

Artificial Intelligence · Computer Science 2024-08-20 Chang Liu , Jingtao Ding , Yiwen Song , Yong Li

The objective of this study is to establish a gradient-free topology optimization framework that facilitates more global solution searches to avoid entrapping in undesirable local optima, especially in problems with strong non-linearity.…

Optimization and Control · Mathematics 2025-03-07 Hiroki Kawabe , Kentaro Yaji , Yuichiro Aoki

Tabular data generation considers a large table with multiple columns -- each column comprised of numerical, categorical, or sometimes ordinal values. The goal is to produce new rows for the table that replicate the distribution of rows…

Machine Learning · Computer Science 2026-05-19 Meysam Alishahi , Yan Zheng , Junpeng Wang , Chin-Chia Michael Yeh , Jeff M. Phillips

Graph is a prevalent discrete data structure, whose generation has wide applications such as drug discovery and circuit design. Diffusion generative models, as an emerging research focus, have been applied to graph generation tasks.…

Machine Learning · Computer Science 2024-11-05 Zhe Xu , Ruizhong Qiu , Yuzhong Chen , Huiyuan Chen , Xiran Fan , Menghai Pan , Zhichen Zeng , Mahashweta Das , Hanghang Tong

The diffusion probabilistic generative models are widely used to generate high-quality data. Though they can synthetic data that does not exist in the training set, the rationale behind such generalization is still unexplored. In this…

Machine Learning · Computer Science 2023-05-25 Mingyang Yi , Jiacheng Sun , Zhenguo Li

The dramatic increase of observational data across industries provides unparalleled opportunities for data-driven decision making and management, including the manufacturing industry. In the context of production, data-driven approaches can…

Optimization and Control · Mathematics 2018-01-09 Najibesadat Sadati , Ratna Babu Chinnam , Milad Zafar Nezhad