Repositories list

• 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 and developing machine learning models applied in photochemistry" with DOI: 10.1039/d5sc05615b

  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

  Python

  •1•4•0•0•Updated Apr 25, 2025Apr 25, 2025

• Solv_GNN_SSD

  Public
  Jupyter Notebook

  •2•4•2•0•Updated Sep 26, 2024Sep 26, 2024

• HoVpred

  Public
  Jupyter Notebook

  •0•1•0•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•2•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 Proceedings of Topological, Algebraic, and Geometric Learning Workshops 2022, PMLR 196:96-106, 2022.) in Pytorch.

  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