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DeepDIVA: A Highly-Functional Python Framework for Reproducible Experiments

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 Added by Michele Alberti
 Publication date 2018
and research's language is English




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We introduce DeepDIVA: an infrastructure designed to enable quick and intuitive setup of reproducible experiments with a large range of useful analysis functionality. Reproducing scientific results can be a frustrating experience, not only in document image analysis but in machine learning in general. Using DeepDIVA a researcher can either reproduce a given experiment with a very limited amount of information or share their own experiments with others. Moreover, the framework offers a large range of functions, such as boilerplate code, keeping track of experiments, hyper-parameter optimization, and visualization of data and results. To demonstrate the effectiveness of this framework, this paper presents case studies in the area of handwritten document analysis where researchers benefit from the integrated functionality. DeepDIVA is implemented in Python and uses the deep learning framework PyTorch. It is completely open source, and accessible as Web Service through DIVAServices.



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The field of deep learning is experiencing a trend towards producing reproducible research. Nevertheless, it is still often a frustrating experience to reproduce scientific results. This is especially true in the machine learning community, where it is considered acceptable to have black boxes in your experiments. We present DeepDIVA, a framework designed to facilitate easy experimentation and their reproduction. This framework allows researchers to share their experiments with others, while providing functionality that allows for easy experimentation, such as: boilerplate code, experiment management, hyper-parameter optimization, verification of data integrity and visualization of data and results. Additionally, the code of DeepDIVA is well-documented and supported by several tutorials that allow a new user to quickly familiarize themselves with the framework.
Computational physics problems often have a common set of aspects to them that any particular numerical code will have to address. Because these aspects are common to many problems, having a framework already designed and ready to use will not only speed the development of new codes, but also enhance compatibility between codes. Some of the most common aspects of computational physics problems are: a grid, a clock which tracks the flow of the simulation, and a set of models describing the dynamics of various quantities on the grid. Having a framework that could deal with these basic aspects of the simulation in a common way could provide great value to computational scientists by solving various numerical and class design issues that routinely arise. This paper describes the newly developed computational framework that we have built for rapidly prototyping new physics codes. This framework, called turboPy, is a lightweight physics modeling framework based on the design of the particle-in-cell code turboWAVE. It implements a class (called Simulation) which drives the simulation and manages communication between physics modules, a class (called PhysicsModule) which handles the details of the dynamics of the various parts of the problem, and some additional classes such as a Grid class and a Diagnostic class to handle various ancillary issues that commonly arise.
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Computational micromagnetics requires numerical solution of partial differential equations to resolve complex interactions in magnetic nanomaterials. The Virtual Micromagnetics project described here provides virtual machine simulation environments to run open-source micromagnetic simulation packages. These environments allow easy access to simulation packages that are often difficult to compile and install, and enable simulations and their data to be shared and stored in a single virtual hard disk file, which encourages reproducible research. Virtual Micromagnetics can be extended to automate the installation of micromagnetic simulation packages on non-virtual machines, and to support closed-source and new open-source simulation packages, including packages from disciplines other than micromagnetics, encouraging reuse. Virtual Micromagnetics is stored in a public GitHub repository under a three-clause Berkeley Software Distribution (BSD) license.
72 - He Ma , Wennie Wang , Siyoung Kim 2020
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field calculations and geometry optimizations. PyCDFT is designed to interface with existing density functional theory (DFT) codes to perform CDFT calculations where constraint potentials are added to the Kohn-Sham Hamiltonian. Here we demonstrate the use of PyCDFT by performing calculations with a massively parallel first-principles molecular dynamics code, Qbox, and we benchmark its accuracy by computing the electronic coupling between diabatic states for a set of organic molecules. We show that PyCDFT yields results in agreement with existing implementations and is a robust and flexible package for performing CDFT calculations. The program is available at https://github.com/hema-ted/pycdft/.
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