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Showing 7 open source projects for "properties"
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MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
MolecularGraph.jl is a graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia. -
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Distributions.jl
A Julia package for probability distributions and associated functions
A Julia package for probability distributions and associated functions. -
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Molly.jl
Molecular simulation in Julia
Much of science can be explained by the movement and interaction of molecules. Molecular dynamics (MD) is a computational technique used to explore these phenomena, from noble gases to biological macromolecules. Molly.jl is a pure Julia package for MD, and for the simulation of physical systems more broadly. The package is described in a talk at Enzyme Conference 2023 and an earlier talk at the JuliaMolSim minisymposium at JuliaCon 2022. Slides are also available for a tutorial in September... -
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Clapeyron
Framework for the development and use of fluid-thermodynamic models
Welcome to Clapeyron! This module provides both a large library of thermodynamic models and a framework for one to easily implement their own models. Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC. -
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LossFunctions.jl
Julia package of loss functions for machine learning
...It is thus intended to serve as a special purpose back-end for other ML libraries that require losses to accomplish their tasks. To that end we provide a considerable amount of carefully implemented loss functions, as well as an API to query their properties (e.g. convexity). Furthermore, we expose methods to compute their values, derivatives, and second derivatives for single observations as well as arbitrarily sized arrays of observations. In the case of arrays a user additionally has the ability to define if and how element-wise results are averaged or summed over. -
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ProbabilisticCircuits.jl
Probabilistic Circuits from the Juice library
...PCs are represented as computational graphs that define a joint probability distribution as recursive mixtures (sum units) and factorizations (product units) of simpler distributions (input units). Given certain structural properties, PCs enable different range of tractable exact probabilistic queries such as computing marginals, conditionals, maximum a posteriori (MAP), and more advanced probabilistic queries. -
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PeriodicTable.jl
Periodic Table for Julians
A very simple package for accessing elements in the Periodic Table. PeriodicTable.jl provides a Julia interface to a small database of element properties for all of the elements in the periodic table. In particular PeriodicTable exports a global variable called elements, which is a collection of Element data structures.
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