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molecular-properties

Here are 3 public repositories matching this topic...

robinniesert / kaggle-champs

Code for the CHAMPS Predicting Molecular Properties Kaggle competition

deep-learning kaggle transformer graph-neural-networks molecular-properties

Updated Aug 31, 2019
Python

berquist / libresponse_psi4

A Psi4 plugin for https://github.com/berquist/libresponse

python cpp quantum-chemistry electronic-structure psi4 molecular-properties

Updated May 18, 2020
C++

berquist / libresponse

A library for solving (linear) response equations in quantum chemistry

cpp quantum-chemistry electronic-structure molecular-properties

Updated May 18, 2020
C

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