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In the exascale computing era, handling and analyzing massive datasets have become extremely challenging. In situ analysis, which processes data during simulation runtime and bypasses costly intermediate disk input and output steps, offers…

Computational notebooks, such as Jupyter Notebook, have become data scientists' de facto programming environments. Many visualization researchers and practitioners have developed interactive visualization tools that support notebooks, yet…

The purpose of this work is to highlight the content of the Microsoft Recommenders repository and show how it can be used to reduce the time involved in developing recommender systems. The open source repository provides python utilities to…

Managing issue reports is essential for the evolution and maintenance of software systems. However, manual issue management tasks such as triaging, prioritizing, localizing, and resolving issues are highly resource-intensive for projects…

Static analysis has established itself as a weapon of choice for detecting security vulnerabilities. Taint analysis in particular is a very general and powerful technique, where security policies are expressed in terms of forbidden flows,…

Various mature automated test generation tools exist for statically typed programming languages such as Java. Automatically generating unit tests for dynamically typed programming languages such as Python, however, is substantially more…

Developers in data science and other domains frequently use computational notebooks to create exploratory analyses and prototype models. However, they often struggle to incorporate existing software engineering tooling into these…

Computational notebooks are the primary coding tools for data scientists, but their code quality remains understudied and often poor. Given the importance of maintainability and reusability, enhancing code understandability is essential.…

Using computational notebooks (e.g., Jupyter Notebook), data scientists rationalize their exploratory data analysis (EDA) based on their prior experience and external knowledge such as online examples. For novices or data scientists who…

In this paper, we propose to use production executions to improve the quality of testing for certain methods of interest for developers. These methods can be methods that are not covered by the existing test suite, or methods that are…

Many important security properties can be formulated in terms of flows of tainted data, and improved taint analysis tools to prevent such flows are of critical need. Most existing taint analyses use whole-program static analysis, leading to…

We report a user-friendly software environment for battery data science. It is designed to streamline data management, data cleaning, and data analysis to help bridge the gap between the domain expertise of most battery scientists and the…

Literate computing has emerged as an important tool for computational studies and open science, with growing folklore of best practices. In this work, we report two case studies - one in computational magnetism and another in computational…

We study the feasibility of a Data Science assistant powered by a sequence-to-sequence transformer by training a new model JuPyT5 on all publicly available Jupyter Notebook GitHub repositories and developing a new metric: Data Science…

Data leakage is a well-known problem in machine learning. Data leakage occurs when information from outside the training dataset is used to create a model. This phenomenon renders a model excessively optimistic or even useless in the real…

Software that processes real-world data or that models a physical system must have some way of managing units. While simple approaches like the understood convention that all data are in a unit system (such as the MKS SI unit system) do…

Type annotations in Python enhance maintainability and error detection. However, generating these annotations manually is error prone and requires extra effort. Traditional automation approaches like static analysis, machine learning, and…

Atomic neural networks (ANNs) constitute a class of machine learning methods for predicting potential energy surfaces and physico-chemical properties of molecules and materials. Despite many successes, developing interpretable ANN…

Bibliometric analysis is a critical tool for understanding the structure, dynamics, and impact of scientific research. Traditional methods often fall short in capturing the intricate relationships and evolving trends within scientific…

Dynamically typed languages such as Python have become very popular. Among other strengths, Python's dynamic nature and its straightforward linking to native code have made it the de-facto language for many research areas such as Artificial…