UMass Lowell Energy and Combustion Research Laboratory

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8 repositories

graphchem
Public
Graph-based machine learning for chemical property prediction
pytorch computational-chemistry rdkit message-passing graph-neural-networks pytorch-geometric
Python
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MIT License
•7•31•0•0•Updated Dec 21, 2024Dec 21, 2024
database-web-app
Public
A comprehensive database of combustion properties for over 1,200 compounds
database computational-chemistry combustion octane cetane-number yield-sooting-index energy-density docker mongodb
Python
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MIT License
•2•3•0•1•Updated Dec 20, 2024Dec 20, 2024
alvadescpy
Public
A Python wrapper for alvaDesc software
computational-chemistry molecular-fingerprints command-line-wrapper molecular-descriptors
Python
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MIT License
•3•9•0•0•Updated Oct 15, 2024Oct 15, 2024
ecnet
Public
QSPR-based machine learning for fuel property prediction
neural-network pytorch computational-chemistry qspr fuel-property-prediction cetane-number machine-learning
Python
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MIT License
•7•16•0•1•Updated Aug 29, 2024Aug 29, 2024
publication_procedures
Public
Python scripts/notebooks for ECRL's publications
Jupyter Notebook
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MIT License
•1•0•0•0•Updated Dec 28, 2023Dec 28, 2023
padelpy
Public
A Python wrapper for PaDEL-Descriptor software
computational-chemistry padel molecular-fingerprints command-line-wrapper molecular-descriptors python
Python
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MIT License
•35•190•13•0•Updated Nov 10, 2023Nov 10, 2023
ecabc
Public
Artificial Bee Colony for generic feature tuning
neural-network hyperparameter-optimization artificial-bee-colony feature-tuning
Python
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MIT License
•7•12•0•0•Updated Aug 2, 2023Aug 2, 2023
prediction-web-app
Public
A web application for predicting chemical properties relevant to combustion
JavaScript
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MIT License
•0•0•0•0•Updated Jul 27, 2023Jul 27, 2023