13 papers · ranked by Valyu relevance
Timothy H. Lehmann
The aim of this study is to examine how algorithmatizing tasks engage mathematics students in algorithmic thinking. Structured, task-based interviews were conducted with eight Year 12 students as they completed a sequence of algorithmatizing tasks involving maximum flow problems. A deductive-inductive analytical…
Yuyong Tan, Jianfeng Wang, Bin Wang, Yongquan Zhou
The intelligent optimization algorithm has become a key tool in complex and intertwined engineering and science fields. However, with the increasing complexity of the problem and the rapid expansion of the data scale, the performance of the algorithm has been challenged unprecedentedly. The artificial lemming algorithm…
Cliff C. Kerr, Salvador Dura-Bernal, Tomasz G. Smolinski, George L. Chadderdon + 2 more
'George L. Chadderdon' 'David P. Wilson' 'Lars Kaderali'] When standard optimization methods fail to find a satisfactory solution for a parameter fitting problem, a tempting recourse is to adjust parameters manually. While tedious, this approach can be surprisingly powerful in terms of achieving optimal or near-optimal…
Mohammad Reza Sharifi, Saeid Akbarifard, Mohamad Reza Madadi, Kourosh Qaderi + 1 more
The use of evolutionary algorithms (EAs) for solving complex engineering problems has been very promising, so the application of EAs for optimal operation of hydropower reservoirs can be of great help. Accordingly, this study investigates the capability of 14 recently-introduced robust EAs in optimization of energy…
Authors not listed
Identifying synthesis routes from knowledge graphs poses challenges beyond retrosynthesis, including path–finding artifacts and data issues. We introduce “SynGPS”, a novel algorithm that overcomes these limitations by identifying viable routes even with common artifacts. SynGPS can resolve nonsensical cycles…
Akram Y. Sarhan, Loai Kayed B. Melhim, Mahdi Jemmali, Faycel El Ayeb + 3 more
'Hadeel Alharbi' 'Ameen Banjar' 'Željko Stević'] Logistics and sourcing management are core in any supply chain operation and are among the critical challenges facing any economy. The specialists classify transport operations and warehouse management as two of the biggest and costliest challenges in logistics and…
Jonas Verhellen
Computer-assisted design of small molecules has experienced a resurgence in academic and indus- trial interest due to the widespread use of data-driven techniques such as deep generative models. While the ability to generate molecules that fulfill required chemical properties is encouraging, the use of deep learning…
Lionel Zoubritzky, François-Xavier Coudert
We present here an open-source Julia library for the topological identification of crystalline materials, with algorithmic and computational improvements over the previously available software in the field, resulting in a speed increase of one order of magnitude. This new algorithm and implementation can therefore be…
Yu Liu, Maosheng Fu, Chaochuan Jia, Zhengyu Liu + 5 more
Unmanned aerial vehicle path planning faces multiple challenges in terms of effectiveness and safety. Traditional optimization methods are difficult to use to effectively find the best route. An enhanced artificial lemming optimization algorithm (ALAEN) is proposed here, which introduces stochastic differential…
Qi Zhang, Chang Liu, Stephen Wu, Ryo Yoshida
In the last few years, de novo molecular design using machine learning has made great technical progress but its practical deployment has not been as successful. This is mostly owing to the cost and technical difficulty of synthesizing such computationally designed molecules. To overcome such barriers, various methods…
Authors not listed
Chemical reactions are regarded as transformations of chemical structures, and the question of which atoms in the reactants correspond to which atoms in the products has attracted chemists for a long time. Atom-to-atom mapping (AAM) is a procedure that establishes such correspondence(s) between the atoms of reactants…
Mehmet Aziz Yirik, Maria Sorokina, Christoph Steinbeck
The generation of constitutional isomer chemical spaces has been a subject of cheminformatics since the early 1960s, with applications in structure elucidation and elsewhere. In order to perform such a generation efficiently, exhaustively and isomorphism-free, the structure generator needs to ensure the building of…
Oskar Weser, Björn Hein Hanke, Ricardo Mata
In this work, we present a fully automated method for the construction of chemically meaningful sets of non-redundant internal coordinates (also commonly denoted as Z-matrices) from the cartesian coordinates of a molecular system. Particular focus is placed on avoiding ill-definitions of angles and dihedrals due to…