The drive for reproducibility in the computational sciences has provoked discussion and effort across a broad range of perspectives: technological, legislative/policy, education, and publishing. Discussion on these topics is not new, but the need to adopt standards for reproducibility of claims made based on computational results is now clear to researchers, publishers and policymakers alike. Many technologies exist to support and promote reproduction of computational results: containerisation tools like Docker, literate programming approaches such as Sweave, knitr, iPython or cloud environments like Amazon Web Services. But these technologies are tied to specific programming languages (e.g. Sweave/knitr to R; iPython to Python) or to platforms (e.g. Docker for 64-bit Linux environments only). To date, no single approach is able to span the broad range of technologies and platforms represented in computational biology and biotechnology. To enable reproducibility across computational biology, we demonstrate an approach and provide a set of tools that is suitable for all computational work and is not tied to a particular programming language or platform. We present published examples from a series of papers in different areas of computational biology, spanning the major languages and technologies in the field (Python/R/MATLAB/Fortran/C/Java). Our approach produces a transparent and flexible process for replication and recomputation of results. Ultimately, its most valuable aspect is the decoupling of methods in computational biology from their implementation. Separating the 'how' (method) of a publication from the 'where' (implementation) promotes genuinely open science and benefits the scientific community as a whole.
Among the top challenges of reproducible computational science are the following: 1) creation, curation, usage, and publication of research software; 2) acceptance, adoption, and standardization of open-science practices; and 3) misalignment with academic incentive structures and institutional processes for career progression. I will mainly address the first two here, proposing a praxis of reproducible computational science.
With concerns over research reproducibility on the rise, systematic replications of published science have become an important tool to estimate the replicability of findings in specific areas. Nevertheless, such initiatives are still uncommon in biomedical science, and have never been performed at a national level. The Brazilian Reproducibility Initiative is a multicenter, systematic effort to assess the reproducibility of the country’s biomedical research by replicating between 50 and 100 experiments from Brazilian life sciences articles. The project will focus on a set of common laboratory methods, performing each experiment in multiple institutions across the country, with the reproducibility of published findings analyzed in the light of interlaboratory variability. The results, due in 2021, will allow us not only to estimate the reproducibility of Brazilian biomedical science, but also to investigate if there are aspects of the published literature that can be used to predict it.
This paper discusses results and insights from the 1st ReQuEST workshop, a collective effort to promote reusability, portability and reproducibility of deep learning research artifacts within the Architecture/PL/Systems communities. ReQuEST (Reproducible Quality-Efficient Systems Tournament) exploits the open-source. Collective Knowledge framework (CK) to unify benchmarking, optimization, and co-design of deep learning systems implementations and exchange results via a live multi-objective scoreboard. Systems evaluated under ReQuEST are diverse and include an FPGA-based accelerator, optimized deep learning libraries for x86 and ARM systems, and distributed inference in Amazon Cloud and over a cluster of Raspberry Pis. We finally discuss limitations to our approach, and how we plan improve upon those limitations for the upcoming SysML artifact evaluation effort.
Evaluating the computational reproducibility of data analysis pipelines has become a critical issue. It is, however, a cumbersome process for analyses that involve data from large populations of subjects, due to their computational and storage requirements. We present a method to predict the computational reproducibility of data analysis pipelines in large population studies. We formulate the problem as a collaborative filtering process, with constraints on the construction of the training set. We propose 6 different strategies to build the training set, which we evaluate on 2 datasets, a synthetic one modeling a population with a growing number of subject types, and a real one obtained with neuroinformatics pipelines. Results show that one sampling method, "Random File Numbers (Uniform)" is able to predict computational reproducibility with a good accuracy. We also analyze the relevance of including file and subject biases in the collaborative filtering model. We conclude that the proposed method is able to speedup reproducibility evaluations substantially, with a reduced accuracy loss.
Neuroscience has been carried into the domain of big data and high performance computing (HPC) on the backs of initiatives in data collection and an increasingly compute-intensive tools. While managing HPC experiments requires considerable technical acumen, platforms and standards have been developed to ease this burden on scientists. While web-portals make resources widely accessible, data organizations such as the Brain Imaging Data Structure and tool description languages such as Boutiques provide researchers with a foothold to tackle these problems using their own datasets, pipelines, and environments. While these standards lower the barrier to adoption of HPC and cloud systems for neuroscience applications, they still require the consolidation of disparate domain-specific knowledge. We present Clowdr, a lightweight tool to launch experiments on HPC systems and clouds, record rich execution records, and enable the accessible sharing of experimental summaries and results. Clowdr uniquely sits between web platforms and bare-metal applications for experiment management by preserving the flexibility of do-it-yourself solutions while providing a low barrier for developing, deploying and disseminating neuroscientific analysis.