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We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…

Materials Science · Physics 2025-03-03 Guanjian Cheng , Xin-Gao Gong , Wan-Jian Yin

The process of calibrating computer models of natural phenomena is essential for applications in the physical sciences, where plenty of domain knowledge can be embedded into simulations and then calibrated against real observations. Current…

Machine Learning · Computer Science 2025-01-20 Rafael Oliveira , Dino Sejdinovic , David Howard , Edwin V. Bonilla

Bayesian optimization is a methodology to optimize black-box functions. Traditionally, it focuses on the setting where you can arbitrarily query the search space. However, many real-life problems do not offer this flexibility; in…

Complex processes in science and engineering are often formulated as multistage decision-making problems. In this paper, we consider a type of multistage decision-making process called a cascade process. A cascade process is a multistage…

Topology optimization of microstructures plays a critical role in optimizing functional performance across diverse engineering applications. While metamaterials with enhanced mechanical properties -- such as hyperelasticity, energy…

Soft Condensed Matter · Physics 2025-01-27 Weiming Wang , Yanhao Hou , Renbo Su , Weiguang Wang , Charlie C. L. Wang

Discovering novel materials with desired properties is essential for driving innovation. Industry 4.0 and smart manufacturing have promised transformative advances in this area through real-time data integration and automated production…

Machine Learning · Computer Science 2025-04-08 Avijit Saha Asru , Hamed Khosravi , Imtiaz Ahmed , Abdullahil Azeem

Within the framework of complex system design, it is often necessary to solve mixed variable optimization problems, in which the objective and constraint functions can depend simultaneously on continuous and discrete variables.…

Optimization and Control · Mathematics 2020-03-10 Julien Pelamatti , Loic Brevault , Mathieu Balesdent , El-Ghazali Talbi , Yannick Guerin

Microplastics contamination is one of the most rapidly growing research topics. However, monitoring microplastics contamination in the environment presents both logistical and statistical challenges, particularly when constrained resources…

The kinematics of a gliding flat-plate with spanwise oscillation has been optimized to enhance the power efficiency by using Bayesian optimization method, in which the portfolio allocation framework consists of a Gaussian process…

Fluid Dynamics · Physics 2021-09-10 Chunyu Wang , Zhaoyue Xu , Xinlei Zhang , Shizhao Wang

Bayesian optimization has emerged as a highly effective tool for the safe online optimization of systems, due to its high sample efficiency and noise robustness. To further enhance its efficiency, reduced physical models of the system can…

Machine Learning · Computer Science 2024-06-18 Jannis O. Lübsen , Christian Hespe , Annika Eichler

The optimization of expensive-to-evaluate black-box functions over combinatorial structures is an ubiquitous task in machine learning, engineering and the natural sciences. The combinatorial explosion of the search space and costly…

Machine Learning · Statistics 2018-10-11 Ricardo Baptista , Matthias Poloczek

Optimal design facilitates intelligent data collection. In this paper, we introduce a fully Bayesian design approach for spatial processes with complex covariance structures, like those typically exhibited in natural ecosystems. Coordinate…

We introduce Bayesian optimization, a technique developed for optimizing time-consuming engineering simulations and for fitting machine learning models on large datasets. Bayesian optimization guides the choice of experiments during…

Machine Learning · Statistics 2017-11-22 Peter I. Frazier , Jialei Wang

Bayesian optimization is an advanced tool to perform ecient global optimization It consists on enriching iteratively surrogate Kriging models of the objective and the constraints both supposed to be computationally expensive of the targeted…

Machine Learning · Computer Science 2025-04-14 Robin Grapin , Youssef Diouane , Joseph Morlier , Nathalie Bartoli , Thierry Lefebvre , Paul Saves , Jasper Bussemaker

In many biological materials such as nacre and bone, the material structure consists of hard grains and soft interfaces, with the interfaces playing a significant role in the material's mechanical behavior. This type of structures has been…

Materials Science · Physics 2024-12-19 Wei Zhang , Mingjian Tang , Haoxuan Mu , Xingzi Yang , Xiaowei Zeng , Rui Tuo , Wei , Chen , Wei Gao

Performance and energy are the two most important objectives for optimisation on modern parallel platforms. Latest research demonstrated the importance of workload distribution as a decision variable in the bi-objective optimisation for…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-07-10 Hamidreza Khaleghzadeh , Muhammad Fahad , Arsalan Shahid , Ravi Reddy Manumachu , Alexey Lastovetsky

Development and optimization of biopharmaceutical production processes with cell cultures is cost- and time-consuming and often performed rather empirically. Efficient optimization of multiple-objectives like process time, viable cell…

Machine Learning · Computer Science 2022-05-09 Tanja Hernández Rodríguez , Anton Sekulic , Markus Lange-Hegermann , Björn Frahm

Computational exploration of the compositional spaces of materials can provide guidance for synthetic research and thus accelerate the discovery of novel materials. Most approaches employ high-throughput sampling and focus on reducing the…

Optimal Bayesian design techniques provide an estimate for the best parameters of an experiment in order to maximize the value of measurements prior to the actual collection of data. In other words, these techniques explore the space of…

Computational Physics · Physics 2020-08-11 Alexander Tarakanov , Ahmed H. Elsheikh

In this paper a phase-field approach for structural topology optimization for a 3D-printing process which includes stress constraint and potentially multiple materials or multiscales is analyzed. First order necessary optimality conditions…

Optimization and Control · Mathematics 2019-07-16 Ferdinando Auricchio , Elena Bonetti , Massimo Carraturo , Dietmar Hömberg , Alessandro Reali , Elisabetta Rocca