Enhanced Sampling for MD simulations
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ACCESS Resource Advisor
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A web-based tool to help researchers identify appropriate ACCESS resources for their project.
High Performance Computing (HPC) 101 - Cluster
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High Performance Computing (HPC) Cluster
Raftlib: Open Source library for concurrent data processing pipelines
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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.
OnShape FeatureScripts: Custom features for everyone
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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!
ACCESS Video Learning Center
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A library of short videos about ACCESS allocations, resources and support.
AI powered VsCode Editor
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**Cursor: The AI-Powered Code Editor**
Cursor is a cutting-edge, AI-first code editor designed to revolutionize the way developers write, debug, and understand code. Built upon the premise of pair-programming with artificial intelligence, Cursor harnesses the capabilities of advanced AI models to offer real-time coding assistance, bug detection, and code generation.
**How Cursor Benefits High-Performance Computing (HPC) Work:**
1. **Efficient Code Development:** With AI-assisted code generation, researchers and developers in the HPC realm can quickly write optimized code for simulations, data processing, or modeling tasks, reducing the time to deployment.
2. **Debugging Assistance:** Handling complex datasets and simulations often lead to intricate bugs. Cursor's capability to automatically investigate errors and determine root causes can save crucial time in the HPC workflow.
3. **Tailored Code Suggestions:** Cursor's AI provides context-specific code suggestions by understanding the entire codebase. For HPC applications where performance is paramount, this means receiving recommendations that align with optimization goals.
4. **Improved Code Quality:** With AI-driven bug scanning and linter checks, Cursor ensures that HPC codes are not only fast but also robust and free of common errors.
5. **Easy Integration:** Being a fork of VSCode, Cursor allows seamless migration, ensuring that developers working in HPC can swiftly integrate their existing VSCode setups and extensions.
In essence, for HPC tasks that demand speed, precision, and robustness, Cursor acts as an invaluable co-pilot, guiding developers towards efficient and optimized coding solutions.
It is free if you provide your own OPEN AI API KEY.
Data Analysis with R for Educators
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This webinar series is an orientation to R. We start with an overview of R’s history and place in the larger data science ecosystem. Next, we introduce the R Studio user interface and how to access R’s excellent documentation. Finally, we present the fundamental concepts you need to use the R environment and language for data analysis. Along the way, we compare R script files (.R) to R Notebook (.Rmd) files and show how the features of R Notebook support better communication and encourage more dynamic engagement with statistical analysis and code. It is helpful to be familiar with tabular data analysis using statistical software, database tools, or spreadsheet programs.
Workshop materials, including setup directions and slides are available at https://github.com/CornellCAC/r_for_edu/ The Rstudio Cloud project used in the workshop is https://rstudio.cloud/project/4044219.
OpenMP and Multithreaded Jobs in GRASS
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Techniques and support for multithreaded geospatial data processing in GRASS.
Docker Tutorial for Beginners
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A Docker tutorial for beginners is a course that teaches the basics of Docker, a containerization platform that allows you to package your application and its dependencies into a standardized unit for development, shipment, and deployment.
OnShape Documentation
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This contains documentation for getting started with using OnShape for CAD. OnShape cloud-hosted CAD software that lets you work with others like on a Google Doc, with the power and capabilities of any other software like Solidworks or Inventor.
DeepChem
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DeepChem is an open-source library built on TensorFlow and PyTorch. It is helpful in applying machine learning algorithms to molecular data.
Data Visualization Tools for Julia
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Plots.jl is the most widely used plotting library for the Julia programming language. It's known for being especially powerful in its versatility and intuitiveness. It's limited set of dependencies and wide applicability across different graphics packages make it especially helpful in visualizing the results of your latest Julia implementation.
However, there are still multiple options available for Julia programmers to visualize their datasets. The second link details a comparison against a variety of Julia packages.
The Theory Behind Neural Networks (Very Simplified)
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This video by the YouTube channel 3Blue1Brown provides a very simplified introduction to the theory behind neural networks. This tutorial is perfect for those that don't have much linear algebra or machine learning background and are eager to step into the realm of ML!
Horovod: Distributed deep learning training framework
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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.
Scikit-Learn: Easy Machine Learning and Modeling
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Scikit-learn is free software machine learning library for Python. It has a variety of features you can use on data, from linear regression classifiers to xg-boost and random forests. It is very useful when you want to analyze small parts of data quickly.
Practical Machine Learning with Python
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This video series provides a holistic understanding of machine learning, covering theory, application, and inner workings of supervised, unsupervised, and deep learning algorithms. It covers topics such as linear regression, K Nearest Neighbors, Support Vector Machines (SVM), flat clustering, hierarchical clustering, and neural networks. Goes over the high level intuitions of the algorithms and how they are logically meant to work. Apply the algorithms in code using real world data sets along with a module, such as with Scikit-Learn.
Gaussian 16
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Gaussian 16 is a computational chemistry package that is used in predicting molecular properties and understanding molecular behavior at a quantum mechanical level.
Displaying Scientific Data with Tableau
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Tableau is a popular and capable software product for creating charts that present data and dashboards that allow you to explore data. It is typically used to present business or statistical data, but can also create compelling visualizations of scientific data. However, scientific data is often generated or stored in formats that are not immediately accessible by Tableau. This seminar will explore the data formats that work best with Tableau and the available mechanisms for generating scientific data in (or converting it to) those formats so that you can apply the full power of Tableau to create the best possible visualizations of your data.
MDAnalysis - Python library for the analysis of molecular dynamics simulations
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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.
AWS Tutorial For Beginners
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An AWS Tutorial for Beginners is a course that teaches the basics of Amazon Web Services (AWS), a cloud computing platform that offers a wide range of services, including compute, storage, networking, databases, analytics, machine learning, and artificial intelligence.
MATLAB bioinformatics toolbox
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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.
Weka
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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.
Neural Networks in Julia
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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.
Natural Language Processing with Deep Learning
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CS244N is a renowned natural language processing course offered by Stanford University and taught by Christopher Manning. It covers a wide range of topics in NLP, including language modeling, machine translation, sentiment analysis, and more. It teaches both foundational concepts and cutting-edge research to gain a comprehensive understanding of NLP techniques and applications.