Sample inputs and notes for the quantum chemistry program Orca
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Updated
Apr 25, 2024
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computationalchemistry
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Computationally characterizing Metal-Organic Frameworks (MOFs) via graph sparsification with Inverse Link Prediction using GCNs
cheminformatics gcn sparsification computationalchemistry mofgalaxynet graphsparsification inverselinkprediction metalorganicframeworks materialscience porelimitingdiameter
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Sep 4, 2024 - Jupyter Notebook
Dr. Alexey Orlov's personal website.
chemistry compchem machinelearning deeplearning chemoinformatics medicinalchemistry medchem computationalchemistry
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Mar 31, 2023 - JavaScript
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