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Automated laboratories hold the promise of accelerating scientific discovery, yet their deployment is bottlenecked by the difficulty of designing safe and executable environments. While simulator-based design offers scalability, existing 3D…
Collaborative scientific authoring is increasingly being supported by software tools. Traditionally, desktop-based authoring tools had the most advanced editing features, allowed for more formatting options, and included more import/export…
pyscreener is a Python library that seeks to alleviate the challenges of large-scale structure-based design using computational docking. It provides a simple and uniform interface that is agnostic to the backend docking engine with which to…
Automated debugging, long pursued in a variety of fields from software engineering to cybersecurity, requires a framework that offers the building blocks for a programmable debugging workflow. However, existing debuggers are primarily…
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…
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…
Open-source scientific software is a major driver of scientific progress, yet its development and reuse remain difficult in collaborative settings. Researchers repeatedly face four recurring challenges: discovering and reproducing existing…
Diverse presentation formats play a pivotal role in effectively conveying code and analytical processes during data analysis. One increasingly popular format is tutorial videos, particularly those based on Jupyter notebooks, which offer an…
Computational notebooks, widely used for ad-hoc analysis and often shared with others, can be difficult to understand because the standard linear layout is not optimized for reading. In particular, related text, code, and outputs may be…
Current digital government literature focuses on professional in-house IT teams, specialized digital service teams, vendor-developed systems, or proprietary low-code/no-code tools. Almost no scholarship addresses a growing middle ground:…
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…
GitHub has become a popular social application platform, where a large number of users post their open source projects. In particular, an increasing number of researchers release repositories of source code related to their research papers…
This open-source book represents our attempt to make deep learning approachable, teaching readers the concepts, the context, and the code. The entire book is drafted in Jupyter notebooks, seamlessly integrating exposition figures, math, and…
The advent of increasingly large and complex datasets has fundamentally altered the way that scientists conduct astronomy research. The need to work closely to the data has motivated the creation of online science platforms, which include a…
Rosetta is a science platform for resource-intensive, interactive data analysis which runs user tasks as software containers. It is built on top of a novel architecture based on framing user tasks as microservices - independent and…
Fast numerical libraries have been a cornerstone of scientific computing for decades, but this comes at a price. Programs may be tied to vendor specific software ecosystems resulting in polluted, non-portable code. As we enter an era of…
Open data and open-source software may be part of the solution to science's "reproducibility crisis", but they are insufficient to guarantee reproducibility. Requiring minimal end-user expertise, encapsulator creates a "time capsule" with…
With ever-increasing computational capabilities, robust and automated research workflows have become essential for orchestrating large numbers of interdependent simulations. However, significant technical expertise is still required to…
Grading student assignments in STEM courses is a laborious and repetitive task for tutors, often requiring a week to assess an entire class. For students, this delay of feedback prevents iterating on incorrect solutions, hampers learning,…
Interactive programming with interleaved code snippet cells and natural language markdown is recently gaining popularity in the form of Jupyter notebooks, which accelerate prototyping and collaboration. To study code generation conditioned…