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    14 repositories

    • SelfDiffpred

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Mar 16, 2026Mar 16, 2026

    • Spring2026_MD_MLForChemicalSystems

      Public
      Molecular dynamics and ML examples
      Jupyter Notebook
      •1•0•0•0•Updated Mar 12, 2026Mar 12, 2026

    • HoVpred

      Public
      Jupyter Notebook
      •0•1•0•0•Updated Feb 24, 2026Feb 24, 2026

    • aS0T1pred

      Public
      The present repository contains the code for the ML training, preprocessors and weights for the article "A fragment based approach towards curating, comparing a…
      Jupyter Notebook
      •0•0•0•0•Updated Nov 13, 2025Nov 13, 2025

    • MulticompSol

      Public
      Prediction of multicomponent solubility for organic molecules (ML-based)
      machine-learningsolubilitymulticomponent
      machine-learningsolubilitymulticomponent
      Python
      •1•4•0•0•Updated Apr 25, 2025Apr 25, 2025

    • Solv_GNN_SSD

      Public
      Jupyter Notebook
      •2•6•2•0•Updated Sep 26, 2024Sep 26, 2024

    • CNpred-blends

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Sep 26, 2024Sep 26, 2024

    • CNpred

      Public
      Cetane number prediction model
      Jupyter Notebook
      •1•1•0•0•Updated Sep 26, 2024Sep 26, 2024

    • ethers_rxn_enum

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Feb 19, 2024Feb 19, 2024

    • ripsnet-torch

      Public
      Implementation of RipsNet (Thibault de Surrel, Felix Hensel, Mathieu Carrière, Théo Lacombe, Yuichi Ike, Hiroaki Kurihara, Marc Glisse, Frédéric Chazal Proceedi…
      Jupyter Notebook
      •
      Apache License 2.0
      •1•0•0•0•Updated Aug 23, 2023Aug 23, 2023

    • 21SummerCodingCamp

      Public
      2021 Summer // Kim & Paton Group Coding Camp Materials
      Jupyter Notebook
      •2•2•0•0•Updated Jun 3, 2022Jun 3, 2022

    • Ether_Multivariate_Model

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Dec 22, 2021Dec 22, 2021

    • Chem571B_21Fall

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Nov 12, 2021Nov 12, 2021

    • YankTools

      Public
      Test systems for Yank
      Python
      •
      GNU General Public License v2.0
      •4•0•0•0•Updated Nov 11, 2013Nov 11, 2013
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