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@coleygroup Coley Research Group @ MIT

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    29 repositories

    • shepherd-score

      Public
      Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD.
      Python
      •
      MIT License
      •0•17•0•0•Updated Jan 16, 2025Jan 16, 2025

    • shepherd

      Public
      Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
      drug-discoverydrug-designgenerative-ai
      Python
      •
      MIT License
      •2•43•4•0•Updated Jan 14, 2025Jan 14, 2025

    • coleygroup.github.io

      Public
      Coley Research Group website
      SCSS
      •20•1•4•1•Updated Jan 13, 2025Jan 13, 2025

    • sparrow

      Public
      Jupyter Notebook
      •
      MIT License
      •3•42•0•2•Updated Dec 16, 2024Dec 16, 2024

    • virtual_flask

      Public
      Software associated with Automated Invention of MCRs paper
      Jupyter Notebook
      •
      MIT License
      •1•5•0•0•Updated Nov 27, 2024Nov 27, 2024

    • desp

      Public
      Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)
      machine-learningdeep-learningchemistrydrug-discoverysearch-algorithmcomputer-aided-synthesis-planning
      Python
      •
      MIT License
      •5•18•2•2•Updated Sep 30, 2024Sep 30, 2024

    • rdcanon

      Public
      SMARTS sanitization
      Jupyter Notebook
      •
      MIT License
      •4•23•0•0•Updated Sep 8, 2024Sep 8, 2024

    • molpal

      Public
      active learning for accelerated high-throughput virtual screening
      chemistryactive-learningvirtual-screening
      Jupyter Notebook
      •
      MIT License
      •36•171•9•1•Updated Jun 15, 2024Jun 15, 2024

    • aspire_epv

      Public
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Jun 3, 2024Jun 3, 2024

    • ML4MolEng

      Public
      Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
      Jupyter Notebook
      •0•14•0•0•Updated Apr 24, 2024Apr 24, 2024

    • bio_orthogonal_click_reactions

      Public
      The code and data associated to the project on screening for new bio-orthogonal click reactions
      Python
      •
      MIT License
      •1•7•0•0•Updated Jan 10, 2024Jan 10, 2024

    • Graph2SMILES

      Public
      Python
      •
      MIT License
      •9•53•0•0•Updated Nov 7, 2023Nov 7, 2023

    • openretro

      Public
      Python
      •
      MIT License
      •1•24•0•0•Updated Aug 24, 2023Aug 24, 2023

    • rogi-xd

      Public
      Jupyter Notebook
      •
      MIT License
      •0•8•0•0•Updated Jul 27, 2023Jul 27, 2023

    • pyscreener

      Public
      pythonic interface to virtual screening software
      distributed-computingcomputational-biologyrayvirtual-screeningmolecular-docking
      Python
      •
      MIT License
      •32•86•2•3•Updated May 3, 2023May 3, 2023

    • QM-augmented_GNN

      Public
      Python
      •
      MIT License
      •3•18•0•0•Updated Jan 25, 2023Jan 25, 2023

    • dipolar_cycloaddition_dataset

      Public
      The code and data associated to the 1,3-dipolar cycloaddition reaction project
      Jupyter Notebook
      •
      MIT License
      •1•1•0•0•Updated Jan 3, 2023Jan 3, 2023

    • aspire-context

      Public
      context recommendation for ASPIRE project
      Python
      •
      MIT License
      •0•1•0•0•Updated Dec 19, 2022Dec 19, 2022

    • rxn-ebm

      Public
      Energy-based modeling of chemical reactions
      rerankingretrosynthesisdeep-learningpytorchgraph-neural-networks
      Python
      •
      MIT License
      •7•30•2•1•Updated Dec 15, 2022Dec 15, 2022

    • polymer-chemprop

      Public
      Message Passing Neural Networks for Molecule Property Prediction
      Python
      •
      MIT License
      •602•39•0•0•Updated Oct 12, 2022Oct 12, 2022

    • polymer-chemprop-data

      Public
      Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
      Jupyter Notebook
      •
      MIT License
      •4•19•0•0•Updated Oct 12, 2022Oct 12, 2022

    • dl-chem-101-stripped

      Public
      A fork of `dl-chem-101` stripped of comments and docstrings for an exercise in adding documentation.
      Python
      •4•7•0•0•Updated Aug 7, 2022Aug 7, 2022

    • rogi

      Public
      Measures of roughness for molecular property landscapes
      Python
      •
      MIT License
      •2•5•1•0•Updated Jul 20, 2022Jul 20, 2022

    • rogi-results

      Public
      Jupyter Notebook
      •
      MIT License
      •1•2•0•0•Updated Jul 20, 2022Jul 20, 2022

    • dsp

      Public
      bayesian optimization with input-space pruning
      Python
      •
      MIT License
      •1•5•0•0•Updated Jul 11, 2022Jul 11, 2022

    • del_qsar

      Public
      Jupyter Notebook
      •
      MIT License
      •11•30•5•0•Updated Jun 8, 2022Jun 8, 2022

    • enz-pred

      Public
      Python
      •6•1•0•0•Updated Dec 15, 2021Dec 15, 2021

    • chemprop

      Public
      Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
      Python
      •
      MIT License
      •15•0•0•0•Updated Jul 29, 2021Jul 29, 2021

    • enzyme-datasets

      Public
      Enzyme datasets used to benchmark enzyme-substrate promiscuity models
      Python
      •8•0•0•0•Updated Jun 28, 2021Jun 28, 2021