Search Results for "computational chemistry software"
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Showing 23 open source projects for "computational chemistry software"
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FairChem
FAIR Chemistry's library of machine learning methods for chemistry
FAIRChem is a unified library for machine learning in chemistry and materials, consolidating data, pretrained models, demos, and application code into a single, versioned toolkit. Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations,... -
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PyMC3
Probabilistic programming in Python
PyMC3 allows you to write down models using an intuitive syntax to describe a data generating process. Fit your model using gradient-based MCMC algorithms like NUTS, using ADVI for fast approximate inference — including minibatch-ADVI for scaling to large datasets, or using Gaussian processes to build Bayesian nonparametric models. PyMC3 includes a comprehensive set of pre-defined statistical distributions that can be used as model building blocks. Sometimes an unknown parameter or variable... -
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PennyLane
A cross-platform Python library for differentiable programming
A cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network. Built-in automatic differentiation of quantum circuits, using the near-term quantum devices directly. You can combine multiple quantum devices with classical processing arbitrarily! Support for hybrid quantum and classical models, and compatible with existing machine learning libraries. Quantum circuits can be set up to interface with either NumPy,... -
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fvcore
Collection of common code shared among different research projects
fvcore is a lightweight utility library that factors out common performance-minded components used across Facebook/Meta computer-vision codebases. It provides numerics and loss layers (e.g., focal loss, smooth-L1, IoU/GIoU) implemented for speed and clarity, along with initialization helpers and normalization layers for building PyTorch models. Its common modules include timers, logging, checkpoints, registry patterns, and configuration helpers that reduce boilerplate in research code. A... -
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Digraph3
A collection of python3 modules for Algorithmic Decision Theory
This collection of Python3 modules provides a large range of implemented decision aiding algorithms useful in the field of outranking digraphs based Multiple Criteria Decision Aid (MCDA), especially best choice, linear ranking and absolute or relative rating algorithms with multiple incommensurable criteria. Technical documentation and tutorials are available under the following link: https://digraph3.readthedocs.io/en/latest/ The tutorials introduce the main objects like digraphs,... -
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Workalendar
Worldwide holidays and workdays computational toolkit
Worldwide holidays and workdays computational toolkit. Workalendar is a Python module that offers classes able to handle calendars, list legal/religious holidays and give working-day-related computation functions. This library is ready for production, although we may warn eventual users: some calendars may not be up-to-date, and this library doesn’t cover all the existing countries on earth (yet). -
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SBW (Systems Biology Workbench)
Framework for Systems Biology
The Systems Biology Workbench(SBW) is a framework for application intercommunications. It uses a broker-based, distributed, message-passing architecture, supports many languages including Java, C++, Perl & Python, and runs under Linux,OSX & Win32. It comes with a large number of modules, encompassing the whole modeling cycle: creating computational models, simulating and analyzing them, visualizing the information, in order to improve the models. All using community standards, such as... -
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SVoice (Speech Voice Separation)
We provide a PyTorch implementation of the paper Voice Separation
SVoice is a PyTorch-based implementation of Facebook Research’s study on speaker voice separation as described in the paper “Voice Separation with an Unknown Number of Multiple Speakers.” This project presents a deep learning framework capable of separating mixed audio sequences where several people speak simultaneously, without prior knowledge of how many speakers are present. The model employs gated neural networks with recurrent processing blocks that disentangle voices over multiple... -
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Battery Life Saver
Battery Life Saver can extend the life span of laptop batteries.
Battery Life Saver can extend the life span of laptop batteries. Using a Laptop Battery continuously by overcharging above 90% or by below 15%, reduces its life span. This light-weight .exe program, Battery Life Saver will alarm, on excess charging or discharging. Set the desired Battery Limit Percentage using the slider, say 50% and allow the Battery Life Saver to give alarm. It automatically detects, charging and battery status. For more advanced options, contact the... -
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TensorNetwork
A library for easy and efficient manipulation of tensor networks
TensorNetwork is a high-level library for building and contracting tensor networks—graphical factorizations of large tensors that underpin many algorithms in physics and machine learning. It abstracts networks as nodes and edges, then compiles efficient contraction orders across multiple numeric backends so users can focus on model structure rather than index bookkeeping. Common network families (MPS/TT, PEPS, MERA, tree networks) are expressed with concise APIs that encourage... -
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gradslam
gradslam is an open source differentiable dense SLAM library
gradslam is an open-source framework providing differentiable building blocks for simultaneous localization and mapping (SLAM) systems. We enable the usage of dense SLAM subsystems from the comfort of PyTorch. The question of “representation” is central in the context of dense simultaneous localization and mapping (SLAM). Newer learning-based approaches have the potential to leverage data or task performance to directly inform the choice of representation. However, learning representations... -
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Sparse Attention
"Generating Long Sequences with Sparse Transformers" examples
Sparse Attention is OpenAI’s code release for the Sparse Transformer model, introduced in the paper Generating Long Sequences with Sparse Transformers. It explores how modifying the self-attention mechanism with sparse patterns can reduce the quadratic scaling of standard transformers, making it possible to model much longer sequences efficiently. The repository provides implementations of sparse attention layers, training code, and evaluation scripts for benchmark datasets. It highlights... -
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DEBay
Deconvolutes qPCR data to estimate cell-type-specific gene expression
DEBay: Deconvolution of Ensemble through Bayes-approach DEBay estimates cell type-specific gene expression by deconvolution of quantitative PCR data of a mixed population. It will be useful in experiments where the segregation of different cell types in a sample is arduous, but the proportion of different cell types in the sample can be measured. DEBay uses the population distribution data and the qPCR data to calculate the relative expression of the target gene in different cell types in... -
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Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.
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Zhao
A compilation of "The Princely Party Relationship Network"
zhao is a repository that consolidates research, data, and insights related to Zhao, which is likely an individual’s research collection, notes, or curated resources on deep learning, AI, or computational topics (name and content context suggest specialized study). The project may include code examples, experiment results, references to academic papers, mathematical notes, and supporting scripts to explore specific ML methods, benchmarks, or theoretical findings. Because it aggregates content associated with Zhao, the repository functions as a personal or shared knowledge base for readers who want insight into a body of research rather than a traditional software library. ... -
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mwetoolkit
THIS PROJECT MIGRATED TO https://gitlab.com/mwetoolkit/mwetoolkit3/
THIS PROJECT MIGRATED TO https://gitlab.com/mwetoolkit/mwetoolkit3/ The Multiword Expressions toolkit aids in the automatic identification and extraction of multiword units in running text. These include idioms (kick the bucket), noun compounds (cable car), phrasal verbs (take off, give up), etc. Even though it focuses on multiword expresisons, the framework is quite complete and can also be useful in any corpus-based study in computational linguistics. The mwetoolkit can be... -
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NGSbinningpytools
Python tools for binning NGS scaffolds to various genomes.
Next generation sequencing has opened new avenues for sequencing prokaryotes which were difficult or either impossible to culture. Now, it is possible to sequence all organisms present in a metagenomic community. However, a critical problem is to determine the host organism for each genomic fragment present in the dataset. This project provides the computational tools for assigning the organismal identity for each genomic scaffold in the given dataset. For more detailed documentation... -
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We aim to develop a transformative computational method for automatic discovery of a set of dynamical rules that best captures both state transition and topological transformation in the data of spatio-temporal evolution of a complex network.
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Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.
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The Virtual Commons (http://commons.asu.edu) is an open software initiative devoted to computational experiments on collective action and resource governance and funded by Arizona State University's Center for Behavior, Institutions, and the Environment (http://cbie.asu.edu). NOTE: we've moved our development to GitHub at https://github.com/virtualcommons - please look for the latest versions there.
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A univariate and multivariate analysis UI. This project is no longer under development. Please use as you wish.
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ExpLab is a set of tools that supports the running, documentation and evaluation of computational experiments.
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SuperG is a code library written in Python intended to quickly enable programmers in a scientific environment to manage data files created by dispersed scientific instrumentation.
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