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We describe how Python can be leveraged to streamline the curation, modelling and dissemination of drug discovery data as well as the development of innovative, freely available tools for the related scientific community. We look at various…

Other Computer Science · Computer Science 2016-07-05 Michał Nowotka , George Papadatos , Mark Davies , Nathan Dedman , Anne Hersey

Genetic programming is an evolutionary approach known for its performance in program synthesis. However, it is not yet mature enough for a practical use in real-world software development, since usually many training cases are required to…

Software Engineering · Computer Science 2023-01-23 Dominik Sobania , Martin Briesch , Philipp Röchner , Franz Rothlauf

Here practical aspects of conducting research via computer simulations are discussed. The following issues are addressed: software engineering, object-oriented software development, programming style, macros, make files, scripts, libraries,…

Condensed Matter · Physics 2009-02-02 Alexander K. Hartmann , Heiko Rieger

Clustering is one of the fundamental tasks in data analytics and machine learning. In many situations, different clusterings of the same data set become relevant. For example, different algorithms for the same clustering task may return…

Optimization and Control · Mathematics 2020-04-06 Steffen Borgwardt , Charles Viss

Software systems should be explainable, that is, they should help us to answer questions while exploring, developing or using them. Textual documentation is a very weak form of explanation, since it is not causally connected to the code, so…

Software Engineering · Computer Science 2024-09-04 Oscar Nierstrasz , Andrei Chiş , Tudor Gîrba

Nested sampling is an increasingly popular technique for Bayesian computation, in particular for multimodal, degenerate problems of moderate to high dimensionality. Without appropriate settings, however, nested sampling software may fail to…

Computation · Statistics 2019-01-23 Edward Higson , Will Handley , Mike Hobson , Anthony Lasenby

The general method of graph coarsening or graph reduction has been a remarkably useful and ubiquitous tool in scientific computing and it is now just starting to have a similar impact in machine learning. The goal of this paper is to take a…

Machine Learning · Computer Science 2021-06-23 Jie Chen , Yousef Saad , Zechen Zhang

Code cloning is not only assumed to inflate maintenance costs but also considered defect-prone as inconsistent changes to code duplicates can lead to unexpected behavior. Consequently, the identification of duplicated code, clone detection,…

Software Engineering · Computer Science 2017-11-15 Elmar Juergens , Florian Deissenboeck , Benjamin Hummel , Stefan Wagner

We engineer a new probabilistic Monte-Carlo algorithm for isomorphism testing. Most notably, as opposed to all other solvers, it implicitly exploits the presence of symmetries without explicitly computing them. We provide extensive…

Data Structures and Algorithms · Computer Science 2020-11-19 Markus Anders , Pascal Schweitzer

SCOOP is a programming model and language that allows concurrent programming at a high level of abstraction. Several approaches to verifying SCOOP programs have been proposed in the past, but none of them operate directly on the source code…

Programming Languages · Computer Science 2015-05-21 Claudio Corrodi

The dependency on the correct functioning of embedded systems is rapidly growing, mainly due to their wide range of applications, such as micro-grids, automotive device control, health care, surveillance, mobile devices, and consumer…

Logic in Computer Science · Computer Science 2017-03-01 Lucas Cordeiro

The task of fact-checking deals with assessing the veracity of factual claims based on credible evidence and background knowledge. In particular, scientific fact-checking is the variation of the task concerned with verifying claims rooted…

Computation and Language · Computer Science 2023-05-29 Juraj Vladika , Florian Matthes

Machine learning (ML) is increasingly adopted in scientific research, yet the quality and reliability of results often depend on how experiments are designed and documented. Poor baselines, inconsistent preprocessing, or insufficient…

Machine Learning · Computer Science 2025-12-01 Umberto Michelucci , Francesca Venturini

Recent advancements in large language models, including GPT-4 and its variants, and Generative AI-assisted coding tools like GitHub Copilot, ChatGPT, and Tabnine, have significantly transformed software development. This paper analyzes how…

Software Engineering · Computer Science 2024-11-05 Vijay Joshi , Iver Band

Many methods for automated software test generation, including some that explicitly use machine learning (and some that use ML more broadly conceived) derive new tests from existing tests (often referred to as seeds). Often, the seed tests…

Machine Learning · Statistics 2017-11-16 Alex Groce , Josie Holmes

Clustering is a difficult and widely-studied data mining task, with many varieties of clustering algorithms proposed in the literature. Nearly all algorithms use a similarity measure such as a distance metric (e.g. Euclidean distance) to…

Neural and Evolutionary Computing · Computer Science 2019-10-24 Andrew Lensen , Bing Xue , Mengjie Zhang

BondGraphTools is a Python library for scripted modelling of complex multi-physics systems. In contrast to existing modelling solutions, BondGraphTools is based upon the well established bond graph methodology, provides a programming…

Systems and Control · Electrical Eng. & Systems 2019-06-27 Peter Cudmore , Peter J. Gawthrop , Michael Pan , Edmund J. Crampin

Live testing is performed in the production environment ideally without causing unacceptable disturbance to the production traffic. Thus, test activities have to be orchestrated properly to avoid interferences with the production traffic. A…

Software Engineering · Computer Science 2025-11-13 Oussama Jebbar , Ferhat Khendek , Maria Toeroe

The reproduction and replication of reported scientific results is a hot topic within the academic community. The retraction of numerous studies from a wide range of disciplines, from climate science to bioscience, has drawn the focus of…

Computational Engineering, Finance, and Science · Computer Science 2014-10-15 Tom Crick , Benjamin A. Hall , Samin Ishtiaq , Kenji Takeda

The iterative development process is a framework used to design products and applications across a wide range of domains. It centers around building prototypes, testing them, and updating based on the test results. We discuss how we applied…

Other Computer Science · Computer Science 2024-05-09 Christopher R. H. Hanusa , Eric Vergo