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@nsf-c-cas

NSF Center for Computer Assisted Synthesis

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  1. edbo edbo Public

    Forked from b-shields/edbo

    Experimental Design via Bayesian Optimization

    Jupyter Notebook

  2. Threshold Threshold Public

    Forked from SigmanGroup/Threshold

    Python tool to assess data for single-parameter thresholds

    Jupyter Notebook

  3. rxnpredict rxnpredict Public

    Forked from doylelab/rxnpredict

    Predicting reaction performance using machine learning

    R 2 1

  4. CASCADE CASCADE Public

    Forked from patonlab/CASCADE

    CAlculation of NMR using Deep LEarning

    JavaScript

  5. q2mm q2mm Public

    Forked from ericchansen/q2mm

    Quantum to Molecular Mechanics (Q2MM)

    Python

Repositories

Showing 10 of 15 repositories
  • yield-rxn Public Forked from msaebi1993/yield-rxn

    Code for the paper: Graph Neural Networks for Predicting Chemical Reaction Performance

    nsf-c-cas/yield-rxn’s past year of commit activity
    Jupyter Notebook 7 6 0 0 Updated Oct 23, 2024
  • AcidAmine_Descriptor_Predict Public

    Code for descriptor collection and modeling enclosed within the paper: Rapid Prediction of Conformationally-Dependent DFT-Level Descriptors using Graph Neural Networks for Carboxylic Acids and Alkyl Amines.

    nsf-c-cas/AcidAmine_Descriptor_Predict’s past year of commit activity
    Jupyter Notebook 3 1 0 0 Updated Mar 4, 2024
  • alfabet Public Forked from NREL/alfabet

    Machine learning predictions of bond dissociation energy

    nsf-c-cas/alfabet’s past year of commit activity
    Python 1 17 0 0 Updated Oct 9, 2023
  • q2mm Public Forked from ericchansen/q2mm

    Quantum to Molecular Mechanics (Q2MM)

    nsf-c-cas/q2mm’s past year of commit activity
    Python 0 MIT 28 0 0 Updated Oct 9, 2023
  • rxnpredict Public Forked from doylelab/rxnpredict

    Predicting reaction performance using machine learning

    nsf-c-cas/rxnpredict’s past year of commit activity
    R 2 MIT 25 0 0 Updated Oct 9, 2023
  • CASCADE Public Forked from patonlab/CASCADE

    CAlculation of NMR using Deep LEarning

    nsf-c-cas/CASCADE’s past year of commit activity
    JavaScript 0 MIT 15 0 0 Updated Oct 9, 2023
  • Threshold Public Forked from SigmanGroup/Threshold

    Python tool to assess data for single-parameter thresholds

    nsf-c-cas/Threshold’s past year of commit activity
    Jupyter Notebook 0 MIT 2 0 0 Updated Aug 20, 2021
  • DBSTEP Public Forked from patonlab/DBSTEP

    DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

    nsf-c-cas/DBSTEP’s past year of commit activity
    Python 0 MIT 9 0 0 Updated Aug 12, 2021
  • edbo Public Forked from b-shields/edbo

    Experimental Design via Bayesian Optimization

    nsf-c-cas/edbo’s past year of commit activity
    Jupyter Notebook 0 MIT 41 0 0 Updated Jan 16, 2021
  • auto-QChem Public Forked from b-shields/auto-QChem

    Quantum mechanical descriptor generation

    nsf-c-cas/auto-QChem’s past year of commit activity
    Mathematica 0 MIT 12 0 0 Updated Oct 27, 2020
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