molecular-representation

There are 0 repository under molecular-representation topic.

binghuang2018 / aqml
Amons-based quantum machine learning for quantum chemistry
active-learning cheminformatics kernel-ridge-regression machine-learning molecular-representation multi-fidelity-krr quantum-chemistry training-set-selection
Language:Python 24
MooersLab / jupyterlabpymolpysnips
Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.
biomolecular dna-structure grayscale jupyter jupyter-notebook jupyterlab ligand literate-programming mmcif moleclar-graphics molecular molecular-representation notebook pdb protein-structure python ribbon-diagram rna-structure snippets
Language:HTML 21
hits-ccc / MAOC
This repository was created to provide code and data to support the article "Matrix of Orthogonalised Atomic Orbital Coefficients Representation for Radicals and Ions."
molecular-orbital molecular-representation quantum-chemistry quantum-machine-learning maoc
Language:Jupyter Notebook 5
GEM2-UB / MODA
Tutorial for the generation of the MODA descriptor to predict magnetic exchange couplings. This repository is associated with the manuscript entitled "Unlocking the Predictive Power of Quantum-Inspired Representations for Intermolecular Properties in Machine Learning", by Raul Santiago, Sergi Vela, Mercè Deumal and Jordi Ribas-Arino, from the GEM2
machine-learning molecular-representation quantum-chemistry
Language:Jupyter Notebook

binghuang2018 / aqml