These resources have been contributed and “vetted” by the community of cyberinfrastructure professionals (researchers, research computing facilitators, research software engineers and HPC system administrators) that are participating in programs such as this one, that are supported by the ConnectCI community management platform. Additional Knowledge Base Resources are always welcome!
This Udacity article listed the most frequently used R packages for data science and statistics. For each package, the article provided the link to its official documentation. It will be a great start point if you want to start your data science journey in R.
DARWIN (Delaware Advanced Research Workforce and Innovation Network) is a big data and high performance computing system designed to catalyze Delaware research and education
The documentation provides an overview of using Pegasus, a workflow management system, on ACCESS resources for high throughput computing (HTC) workloads, covering logging in, workflow creation, resource configuration, and monitoring options.
Raftlib is an open-source C++ Library that provides a framework for implementing parallel and concurrent data processing pipelines. It is designed to simplify the development of high-performance data processing applications by abstracting away the complexities of parallelism, concurrency, and data flow management.
It enables stream/data-flow parallel computation by linking parallel compute kernels together using simple right shift operators, similar to C++ streams for string manipulation. RaftLib eliminates the need for explicit usage of traditional threading libraries such as pthreads, std::thread, or OpenMP, which can lead to non-deterministic behavior when misused.
Weka is a collection of machine learning algorithms for data mining tasks. It contains tools for data preparation, classification, regression, clustering, association rules mining, and visualization.
Jetstream2 makes cutting-edge high-performance computing and software easy to use for your research regardless of your project’s scale—even if you have limited experience with supercomputing systems.Cloud-based and on-demand, the 24/7 system includes discipline-specific apps. You can even create virtual machines that look and feel like your lab workstation or home machine, with thousands of times the computing power.
DAGMan (Directed Acyclic Graph Manager) is a meta-scheduler for HTCondor. It manages dependencies between jobs at a higher level than the HTCondor Scheduler.
It is a workflow management system developed by the High-Throughput Computing (HTC) community, specifically for managing large-scale scientific computations and data analysis tasks. It enables users to define complex workflows as directed acyclic graphs (DAGs). In a DAG, nodes represent individual computational tasks, and the directed edges represent dependencies between the tasks. DAGMan manages the execution of these tasks and ensures that they are executed in the correct order based on their dependencies.
The primary purpose of DAGMan is to simplify the management of large-scale computations that consist of numerous interdependent tasks. By defining the dependencies between tasks in a DAG, users can easily express the order of execution and allow DAGMan to handle the scheduling and coordination of the tasks. This simplifies the development and execution of complex scientific workflows, making it easier to manage and track the progress of computations.
Gaussian 16 is a computational chemistry package that is used in predicting molecular properties and understanding molecular behavior at a quantum mechanical level.
R GIS packages "rgdal", "rgeos", and "maptools" are package set to be archived and no longer supported by end of 2023. Many other R GIS packages are build on top of these packages, including "sp" and "raster". The packages recommended as replacement for "sp" is "sf" and the replacement for "raster" is "terra". Below are links to published articles regarding this transition. Additionally, I am including links to the documentation for the new packages recommended to be used "sf" and "terra".
Numba is a Python compiler designed for accelerating numerical and array operations, enabling users to enhance their application's performance by writing high-performance functions in Python itself. It utilizes LLVM to transform pure Python code into optimized machine code, achieving speeds comparable to languages like C, C++, and Fortran. Noteworthy features include dynamic code generation during import or runtime, support for both CPU and GPU hardware, and seamless integration with the Python scientific software ecosystem, particularly Numpy.
OnShape FeatureScripts allow users to create their own features via OnShape's programming language. The user can make these as simple or complex as they need, and they can save tons of time for heavy OnShape users or complex projects!
Data augmentation is a crucial step in the pipeline for image classification with deep learning. Albumentations is an extremely versatile Python library that can be used to easily augment images. Transformations include rotations, flips, downscaling, distortions, blurs, and many more.
Citation:
Buslaev A, Iglovikov VI, Khvedchenya E, Parinov A, Druzhinin M, Kalinin AA. Albumentations: Fast and Flexible Image Augmentations. Information. 2020; 11(2):125. https://doi.org/10.3390/info11020125
The research paper provides an overview of various datasets that have been used to study fairness in machine learning. It discusses the characteristics of these datasets, such as their size, diversity, and the fairness-related challenges they address. The paper also examines the different domains and applications covered by these datasets.
Bioinformatics Toolbox provides algorithms and apps for Next Generation Sequencing (NGS), microarray analysis, mass spectrometry, and gene ontology. Using toolbox functions, you can read genomic and proteomic data from standard file formats such as SAM, FASTA, CEL, and CDF, as well as from online databases such as the NCBI Gene Expression Omnibus and GenBank.
MOPAC (Molecular Orbital PACkage) is a semi-empirical quantum chemistry package used to compute molecular properties and structures by using approximations of the Schrödinger equation. This tutorial explains the process of using MOPAC for different forms of calculations.
MDAnalysis is a python based library of tools for the analysis of molecular dynamics simulations. It is able to read and write many popular simulation formats including CHARMM, LAMMPS, GROMACS, and AMBER and more. This link contains the documentation pages of all MDAnalysis functions and has links to tutorials using Jupyter Notebooks.
Horovod is a distributed deep learning training framework. Using horovod, a single-GPU training script can be scaled to train across many GPUs in parallel. The library supports popular deep learning framework such as TensorFlow, Keras, PyTorch, and Apache MXNet.
Docker allows for containerization of any task - basically a smaller, scalable version of a virtual machine. This is very useful when transferring work across computing environments, as it ensures reproducibility.
Making a neural network has never been easier! The following link directs users to the Flux.jl package, the easiest way of programming a neural network using the Julia programming language. Julia is the fastest growing software language for AI/ML and this package provides a faster alternative to Python's TensorFlow and PyTorch with a 100% Julia native programming and GPU support.
The "Fairness and Machine Learning" book offers a rigorous exploration of fairness in ML and is suitable for researchers, practitioners, and anyone interested in understanding the complexities and implications of fairness in machine learning.
Samtools is a suite of programs for interacting with high-throughput sequencing data, especially in the SAM/BAM format. It offers various utilities for processing, analyzing, and managing sequence data generated from next-generation sequencing (NGS) experiments. Samtools is widely used in bioinformatics and genomics research for tasks such as read alignment, variant calling, and data manipulation.
MATLAB is a really useful tool for data analysis among other computational work. This tutorial takes you through using MATLAB with other programming languages including C, C++, Fortran, Java, and Python.
Purdue University is the home of Anvil, a powerful supercomputer that provides advanced computing capabilities to support a wide range of computational and data-intensive research spanning from traditional high-performance computing to modern artificial intelligence applications.
Humans cannot always be treated as oracles for collaborative sensing. Robots thus need to maintain beliefs over unknown world states when receiving semantic data from humans, as well as account for possible discrepancies between human-provided data and these beliefs. To this end, this paper introduces the problem of semantic data association (SDA) in relation to conventional data association problems for sensor fusion. It then, develops a novel probabilistic semantic data association (PSDA) algorithm to rigorously address SDA in general settings. Simulations of a multi-object search task show that PSDA enables robust collaborative state estimation under a wide range of conditions.