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@THGLab

THGLab

Teresa Head-Gordon's Research Group

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  1. NewtonNet NewtonNet Public

    A Newtonian message passing network for deep learning of interatomic potentials and forces

    Python 38 13

  2. CSpred CSpred Public

    UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine learning module that makes predictions from features extracted f…

    Jupyter Notebook 17 8

  3. 3D-DenseNet-ChemShift 3D-DenseNet-ChemShift Public

    Python 3 2

  4. X-EISD X-EISD Public

    X-EISD – Extended Experimental Inferential Structure Determination

    Python 2 2

  5. cool-walking cool-walking Public

    Python 2

Repositories

Showing 10 of 26 repositories
  • CMM_Data Public

    Electronic structure data used in parameterizing the Completely Multipolar Model of molecular interactions

    THGLab/CMM_Data’s past year of commit activity
    0 CC0-1.0 0 0 0 Updated Nov 24, 2024
  • X-EISDv2 Public

    Generalized, modular, and faster version of X-EISD: Extended Experimental Inferential Structure Determination

    THGLab/X-EISDv2’s past year of commit activity
    Python 0 Apache-2.0 1 0 0 Updated Nov 19, 2024
  • SmileyLlama Public
    THGLab/SmileyLlama’s past year of commit activity
    0 0 0 0 Updated Nov 18, 2024
  • PDBBind-Opt Public

    Workflow to clean up and fix structural problems in protein-ligand binding datasets

    THGLab/PDBBind-Opt’s past year of commit activity
    Jupyter Notebook 18 2 1 0 Updated Nov 5, 2024
  • CSpred Public

    UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine learning module that makes predictions from features extracted from the 3D structures of the proteins.

    THGLab/CSpred’s past year of commit activity
    Jupyter Notebook 17 8 5 3 Updated Oct 3, 2024
  • H2Combustion_BO-POL Public

    Wiberg/Mayer Bond Indices and Polarizabilities for the Hydrogen Combustion Dataset IRC's

    THGLab/H2Combustion_BO-POL’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Aug 26, 2024
  • NewtonNet Public

    A Newtonian message passing network for deep learning of interatomic potentials and forces

    THGLab/NewtonNet’s past year of commit activity
    Python 38 MIT 13 3 1 Updated Jul 30, 2024
  • MLHessian-TSopt Public
    THGLab/MLHessian-TSopt’s past year of commit activity
    Jupyter Notebook 13 MIT 2 1 0 Updated Jul 29, 2024
  • ptm_sc Public
    THGLab/ptm_sc’s past year of commit activity
    Jupyter Notebook 4 MIT 0 0 0 Updated Apr 22, 2024
  • iShiftML Public

    Predicting CCSD(T)/CBS level chemical shieldings for H/C/N/O using wB97X-V/pcSseg-1 level DFT calculations

    THGLab/iShiftML’s past year of commit activity
    Python 3 MIT 1 0 0 Updated Apr 17, 2024
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