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    18 repositories

    • BidentateGNN

      Public
      Python
      •
      MIT License
      •2•0•0•1•Updated Aug 23, 2026Aug 23, 2026

    • melting-point

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Jul 26, 2026Jul 26, 2026

    • abc

      Public
      Collecting small organic molecule ensembles using Artificial Bee Colony Algorithm (ABC)
      Python
      •
      MIT License
      •1•0•0•0•Updated Jun 17, 2026Jun 17, 2026

    • GRADE

      Public
      Desktop app for predicting and visualizing the electronic density of states of crystalline materials using a graph neural network
      Python
      •0•0•0•0•Updated May 23, 2026May 23, 2026

    • kie

      Public
      TeX
      •0•0•0•0•Updated Dec 29, 2025Dec 29, 2025

    • AXES

      Public
      MIT License
      •0•0•0•0•Updated Dec 18, 2025Dec 18, 2025

    • Fukui_Net

      Public
      Neural network for predicting Fukui indices using Kernel-based Attention Networks (KAN) with Chebyshev graph convolutions.
      chemistrymlchemprop
      chemistrymlchemprop
      Python
      •
      MIT License
      •1•0•0•0•Updated Sep 22, 2025Sep 22, 2025

    • HERDB

      Public
      Creative Commons Attribution Share Alike 4.0 International
      •0•2•0•0•Updated Mar 29, 2025Mar 29, 2025

    • HSAB_Stability_scripts

      Public
      Data analysis and calculation scripts for related paper
      Jupyter Notebook
      •
      Apache License 2.0
      •0•0•0•0•Updated Mar 7, 2025Mar 7, 2025

    • molgraphX

      Public
      Python
      •0•0•0•0•Updated Mar 6, 2024Mar 6, 2024

    • gminorgDB

      Public
      Database of small organic molecules in the global minimum conformation
      Python
      •
      Creative Commons Attribution Share Alike 4.0 International
      •1•6•0•0•Updated Sep 6, 2022Sep 6, 2022

    • gcnn_mol_transfer

      Public
      Python
      •
      MIT License
      •0•2•0•0•Updated Nov 2, 2021Nov 2, 2021

    • lsc_calculator

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 18, 2021Oct 18, 2021

    • gcnn_featurizer

      Public
      Python
      •0•0•0•0•Updated Oct 18, 2021Oct 18, 2021

    • matgen

      Public
      The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision support at a pre-synthe…
      Python
      •
      GNU General Public License v3.0
      •5•0•0•0•Updated Aug 23, 2021Aug 23, 2021

    • PyRad

      Public
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Aug 23, 2021Aug 23, 2021

    • TPE_func

      Public
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Jul 12, 2021Jul 12, 2021

    • mof

      Public
      Metal–organic frameworks paper
      Python
      •
      GNU General Public License v2.0
      •3•0•0•0•Updated Aug 6, 2020Aug 6, 2020
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