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The use of several open source scientific packages in the Schr\"odinger Materials Science Suite will be discussed. A typical workflow for materials discovery will be described, discussing how open source packages have been incorporated at…

Computational Physics · Physics 2025-10-28 Alexandr Fonari , Farshad Fallah , Michael Rauch

Ensuring the reproducibility of scientific work is crucial as it allows the consistent verification of scientific claims and facilitates the advancement of knowledge by providing a reliable foundation for future research. However,…

Software Engineering · Computer Science 2025-04-14 Lázaro Costa , Susana Barbosa , Jácome Cunha

Time series forecasting is fundamental for various use cases in different domains such as energy systems and economics. Creating a forecasting model for a specific use case requires an iterative and complex design process. The typical…

Machine Learning · Computer Science 2022-08-11 Stefan Meisenbacher , Marian Turowski , Kaleb Phipps , Martin Rätz , Dirk Müller , Veit Hagenmeyer , Ralf Mikut

The collaborative efforts of large communities in science experiments, often comprising thousands of global members, reflect a monumental commitment to exploration and discovery. Recently, advanced and complex data processing has gained…

Software analytics has been the subject of considerable recent attention but is yet to receive significant industry traction. One of the key reasons is that software practitioners are reluctant to trust predictions produced by the analytics…

Software Engineering · Computer Science 2018-02-05 Hoa Khanh Dam , Truyen Tran , Aditya Ghose

Context: User assistance is generally defined as the guided assistance to a user of a software system in order to help accomplish tasks and enhance user experience. Automated user assistance systems are equipped with online help system that…

Human-Computer Interaction · Computer Science 2020-03-13 Murat Acar , Bedir Tekinerdogan

Across an aggregation of EuSpRIG presentation papers, two maxims hold true: spreadsheets models are akin to software, yet spreadsheet developers are not software engineers. As such, the lack of traditional software engineering tools and…

Software Engineering · Computer Science 2018-01-31 Oliver Beavers

This paper surveys the current state of the art in document automation (DA). The objective of DA is to reduce the manual effort during the generation of documents by automatically creating and integrating input from different sources and…

Computation and Language · Computer Science 2023-08-21 Mohammad Ahmadi Achachlouei , Omkar Patil , Tarun Joshi , Vijayan N. Nair

Code changes constitute one of the most important features of software evolution. Studying them can provide insights into the nature of software development and also lead to practical solutions - recommendations and automations of popular…

Software Engineering · Computer Science 2021-08-05 Yaroslav Golubev , Jiawei Li , Viacheslav Bushev , Timofey Bryksin , Iftekhar Ahmed

One of the increasingly important technologies dealing with the growing complexity of the digitalization of almost all human activities is Artificial intelligence, more precisely machine learning Despite the fact, that we live in a Big data…

Machine Learning · Computer Science 2021-03-02 Peter Kokol , Marko Kokol , Sašo Zagoranski

Is natural-language-driven earth observation data analysis now feasible with the assistance of Large Language Models (LLMs)? For open science in service of public interest, feasibility requires reliably high accuracy, interactive latencies,…

Computational Engineering, Finance, and Science · Computer Science 2025-09-15 Marquita Ellis , Iksha Gurung , Muthukumaran Ramasubramanian , Rahul Ramachandran

Given the growing amount of industrial data spaces worldwide, deep learning solutions have become popular for predictive maintenance, which monitor assets to optimise maintenance tasks. Choosing the most suitable architecture for each…

Machine Learning · Computer Science 2020-10-08 Oscar Serradilla , Ekhi Zugasti , Urko Zurutuza

The software is changing rapidly with the invention of advanced technologies and methodologies. The ability to rapidly and successfully upgrade software in response to changing business requirements is more vital than ever. For the…

Software Engineering · Computer Science 2022-09-22 Gokul Yenduri , Thippa Reddy Gadekallu

Current automated machine learning (ML) tools are model-centric, focusing on model selection and parameter optimization. However, the majority of the time in data analysis is devoted to data cleaning and wrangling, for which limited tools…

Machine Learning · Computer Science 2023-07-18 Kartikay Goyle , Quin Xie , Vakul Goyle

Objectives: An SLR is presented focusing on text mining based automation of SLR creation. The present review identifies the objectives of the automation studies and the aspects of those steps that were automated. In so doing, the various ML…

Information Retrieval · Computer Science 2023-08-01 Girish Sundaram , Daniel Berleant

AI automation tools need machine-readable hyperparameter schemas to define their search spaces. At the same time, AI libraries often come with good human-readable documentation. While such documentation contains most of the necessary…

Machine Learning · Computer Science 2020-07-06 Guillaume Baudart , Peter D. Kirchner , Martin Hirzel , Kiran Kate

Process automation is a crucial strategy for improving business processes, but little attention has been paid to the effects that automation has once it is operational. This paper addresses this research problem by reviewing the literature…

Software Engineering · Computer Science 2025-07-15 Hoang Vu , Jennifer Haase , Henrik Leopold , Jan Mendling

AI progress is creating a growing range of risks and opportunities, but it is often unclear how they should be navigated. In many cases, the barriers and uncertainties faced are at least partly technical. Technical AI governance, referring…

Increasingly common open data and open application programming interfaces (APIs) together with the progress of data science -- such as artificial intelligence (AI) and especially machine learning (ML) -- create opportunities to build novel…

Software Engineering · Computer Science 2021-03-15 Juha-Pekka Joutsenlahti , Timo Lehtonen , Mikko Raatikainen , Elina Kettunen , Tommi Mikkonen

This study introduces a novel software tool leveraging large language model (LLM) prompts, designed to automate the generation of academic articles from Python code a significant advancement in the fields of biomedical informatics and…

Human-Computer Interaction · Computer Science 2024-04-30 Jeremy R. Harper