16 papers · ranked by Valyu relevance
Jaroslaw Krzywanski, Marcin Sosnowski, Karolina Grabowska, Anna Zylka + 3 more
'Anna Zylka' 'Lukasz Lasek' 'Agnieszka Kijo-Kleczkowska' 'Bongju Kim'] This paper provides a comprehensive review of recent advancements in computational methods for modeling, simulation, and optimization of complex systems in materials engineering, mechanical engineering, and energy systems. We identified key trends…
Jing Li, Leyi Wei, Henry H Y Tong, Quan Zou
In early drug discovery, virtual screening based on deep learning, virtual screening based on molecular docking, and molecular dynamics are three widely used computational strategies, but they always face a trade-off between throughput, search stability, and physical fidelity. This article discusses how quantum…
Ragnar Bjornsson
We introduce ASH, a multi-scale, multi-theory modeling program for quantum mechanics (QM), molecular mechanics (MM), and hybrid calculations, written in the Python programming language. ASH is written in response to the increasingly diverse computational chemistry software landscape that features more QM and MM…
Sławomir Milewski, Mónica S. A. Oliveira
This study investigates steady-state heat conduction in materials with stepwise discontinuities in thermal conductivity, a phenomenon frequently encountered in layered composites, thermal barrier coatings, and electronic packaging. The problem is formulated for a 2D two-domain region, where each subdomain has a…
Alessandro Pulimeno, Graham Coates-Farley, Martin Veresko, Lin Jiang + 3 more
'Ming-Cheng Cheng' 'Yu Liu' 'Daqing Hou'] A simulation methodology derived from a learning algorithm based on Proper Orthogonal Decomposition (POD) is presented to solve partial differential equations (PDEs) for physical problems of interest. Using the developed methodology, a physical problem of interest is projected…
Andrea Serani, Thomas P. Scholcz, Valentina Vanzi
This scoping review assesses the current use of simulation-based design optimization (SBDO) in marine engineering, focusing on identifying research trends, methodologies, and application areas. Analyzing 277 studies from Scopus and Web of Science, the review finds that SBDO is predominantly applied to optimizing marine…
Chuan Li, Mark McGowan, Emil Alexov, Shan Zhao
DelPhi is a popular scientific program which numerically solves the Poisson-Boltzmann equation (PBE) for electrostatic potentials and energies of biomolecules immersed in water via finite difference method. It is well known for its accuracy, reliability, flexibility, and efficiency. In this work, a new edition of…
Georg Schusteritsch, David W. Wright, Andrew G. Green, Vid Stojevic
Quantum computing promises to revolutionise a range of scientific fields by providing solutions to previously intractable problems. The link between the technology and applications in chemistry has made drug discovery a natural place to look for ‘low-hanging fruit’. However, until recently, the lack of accessible…
Rafał Brociek, Józef Szczotka, Mariusz Pleszczyński, Francesca Nanni + 4 more
'Christian Napoli' 'Andrea Murari' 'Teddy Craciunescu' 'Ivan Wyss'] The article presents research on the application of computed tomography with an incomplete dataset to the problem of examining the internal structure of walls. The case of incomplete information in computed tomography often occurs in various…
Zihao Li, Siguang An, Guoping Zou, Jianqiang Han + 1 more
In sensor design, electromagnetic field numerical simulation techniques are widely used to investigate the working principles of sensors. These analyses help designers understand how sensors detect and respond to external signals during operation. One popular method for electromagnetic field computation is the meshless…
Le Feng, Huanxi Liu, Zhifu He, Hanhao Ye + 1 more
This paper proposes a UAV path planning method based on a Multi-strategy Secretary Bird Optimization Algorithm (MSBOA) to address the challenges of navigating complex terrain. First, a pooling mechanism is introduced to enhance population diversity and improve the algorithm’s optimization capabilities, balancing global…
Polina Lakrisenko, Paul Stapor, Stephan Grein, Łukasz Paszkowski + 6 more
'Dilan Pathirana' 'Fabian Fröhlich' 'Glenn Terje Lines' 'Daniel Weindl' 'Jan Hasenauer' 'Attila Csikász-Nagy'] Dynamical models in the form of systems of ordinary differential equations have become a standard tool in systems biology. Many parameters of such models are usually unknown and have to be inferred from…
Boon Xian Chai, Boris Eisenbart, Mostafa Nikzad, Bronwyn Fox + 12 more
'Yuqi Wang' 'Kyaw Hlaing Bwar' 'Kaiyu Zhang' 'Marcin Sosnowski' 'Jaroslaw Krzywanski' 'Karolina Grabowska' 'Dorian Skrobek' 'Ghulam Moeen Uddin' 'Yunfei Gao' 'Anna Zylka' 'Anna Kulakowska' 'Bachil El Fil'] The utilisation of numerical process simulation has greatly facilitated the challenging task of liquid composite…
Iman Rahimi, Amir H. Gandomi, Mohammad Reza Nikoo, Mohsen Mousavi + 1 more
'Fang Chen'] Many real-world optimization problems, particularly engineering ones, involve constraints that make finding a feasible solution challenging. Numerous researchers have investigated this challenge for constrained single- and multi-objective optimization problems. In particular, this work extends the boundary…
Bilal Khurshid, Shahid Maqsood, Yahya Khurshid, Khawar Naeem + 1 more
This study investigates the no-wait flow shop scheduling problem and proposes a hybrid (HES-IG) algorithm that utilizes makespan as the objective function. To address the complexity of this NP-hard problem, the HES-IG algorithm combines evolution strategies (ES) and iterated greedy (IG) algorithm, as hybridizing…
Rosen Ting-Ying Yu, Cyril Picard, Faez Ahmed
Bayesian Optimization (BO) is a foundational strategy in engineering design optimization for efficiently handling black-box functions with many constraints and expensive evaluations. This paper introduces a novel constraint-handling framework for Bayesian Optimization (BO) using Prior-data Fitted Networks (PFNs), a…