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7 search results found

Molecules_dataset_collection ⭐ 26

Collection of data sets of molecules for a validation of properties inference

polyGNN is a Python library to automate ML model training for polymer informatics.

Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"

An exploration of the state of the art in the application of data science to quantum chemistry.

Insilicoq ⭐ 5

Quantum Computing and Machine Learning for Drug Design and Proteins Engineering

Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

project that enables molecular design and computational screening of small molecules

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