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@gomesgroup the gomes group at CMU

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    16 repositories

    • .github

      Public
      0•1•0•0•Updated Sep 14, 2024Sep 14, 2024

    • simg_ir

      Public
      Python
      •1•0•0•0•Updated Sep 3, 2024Sep 3, 2024

    • Auto3D_pkg

      Public
      Auto3D generates low-energy conformers from SMILES/SDF
      Python
      •
      MIT License
      •33•1•0•0•Updated Aug 27, 2024Aug 27, 2024

    • simg

      Public
      Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs
      Python
      •1•5•0•0•Updated Aug 14, 2024Aug 14, 2024

    • autodE

      Public
      automated reaction profile generation
      Python
      •
      MIT License
      •51•1•0•0•Updated Aug 1, 2024Aug 1, 2024

    • AIMNet2_g16_interface

      Public
      Creating an interface between the Isayev Lab AIMNet2 (https://github.com/isayevlab/AIMNet2) and Gaussian 16.
      Python
      •
      MIT License
      •23•0•0•1•Updated Jul 25, 2024Jul 25, 2024

    • olympus

      Public
      Olympus: a benchmarking framework for noisy optimization and experiment planning
      Jupyter Notebook
      •
      MIT License
      •22•0•0•0•Updated Mar 12, 2024Mar 12, 2024

    • atlas

      Public
      A brain for self-driving laboratories
      Python
      •
      MIT License
      •8•0•0•0•Updated Mar 12, 2024Mar 12, 2024

    • coscientist

      Public
      Python
      •25•148•2•0•Updated Feb 18, 2024Feb 18, 2024

    • shannon_entropy

      Public
      Jupyter Notebook
      •0•2•0•0•Updated Feb 4, 2024Feb 4, 2024

    • HiPRGen

      Public
      Python
      •
      Other
      •16•0•0•0•Updated Dec 30, 2023Dec 30, 2023

    • deep_learning_curriculum

      Public
      Language model alignment-focused deep learning curriculum
      102•1•0•0•Updated Sep 5, 2023Sep 5, 2023

    • compchem101

      Public
      Computational Chemistry
      5•0•0•0•Updated Jun 8, 2023Jun 8, 2023

    • iacta

      Public
      Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"
      Python
      •
      MIT License
      •6•1•0•0•Updated Sep 14, 2022Sep 14, 2022

    • web

      Public
      HTML
      •1•0•0•0•Updated Oct 19, 2021Oct 19, 2021

    • bill_goddard_chem_120

      Public
      Notes from Bill Goddard's Chem 120 class.
      TeX
      •3•1•0•0•Updated Jun 23, 2019Jun 23, 2019