• OnShape FeatureScripts

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!

• Horovod

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.

• Examples of I/O Files for Mopac

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.

• Docker Documentation

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.

• marimo | a next generation python notebook

Introduction seminar for new reactive python notebook from marimo ambassador.

• DAGMan
• DAGMan Workflows

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.

• Using MATLAB with Other Programming Languages

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.

• TensorFlow Docs

TensorFlow is a powerful framework for Deep Learning, developed by google. This specifically is their python package, which is easy to use and can be used to train incredibly powerful models.

• Neural Networks in Julia using Flux.jl

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.

• MDAnalysis

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.

• DeepChem Tutorial

DeepChem is an open-source library built on TensorFlow and PyTorch. It is helpful in applying machine learning algorithms to molecular data.

• https://www.mathworks.com/products/bioinfo.html

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.

• Markov Decision Processes in Julia

The following link provides an easy method of implementing Markov Decision Processes (MDP) in the Julia computing language. MDPs are a class of algorithms designed to handle stochastic situations where the actor has some level of control. For example, used at a low level, MDPs can be used to control an inverted pendulum, but applied in higher level decision making the can also decide when to take evasive action in air traffic management. MDPs can also be extended to the partially observable domain to form the Partially Observable Markov Decision Process (POMDP). This link contains a wealth of information to show one can easily implement basic POMDP and MDP algorithms and apply well known online and offline solvers.

• https://github.com/albumentations-team/albumentations

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

• Weka Homepage
• Weka Data Mining Tutorials

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.

• RaftLib

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.

• Gaussian 16 HomePage
• About Gaussian 16

Gaussian 16 is a computational chemistry package that is used in predicting molecular properties and understanding molecular behavior at a quantum mechanical level.