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    10 repositories

    • DirectMultiStep

      Public
      DirectMultiStep: Direct Route Generation for Multi-Step Retrosynthesis
      Python
      •
      MIT License
      •0•6•0•0•Updated Jul 25, 2024Jul 25, 2024

    • ChemSpaceAL

      Public
      ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
      Python
      •
      MIT License
      •1•18•0•0•Updated Jul 23, 2024Jul 23, 2024

    • SFGTool

      Public
      Python script for calculating vSFG, double resonant SFG, and PM-IRRAS
      Python
      •
      MIT License
      •0•0•0•0•Updated Jul 5, 2024Jul 5, 2024

    • S2toS3

      Public
      Supplementary scripts and coordinates for the S2toS3 paper by Jinchan Liu from Batista lab (https://pubs.acs.org/doi/full/10.1021/jacs.4c02926)
      Rich Text Format
      •1•0•0•0•Updated Jun 5, 2024Jun 5, 2024

    • .github

      Public
      0•0•0•0•Updated May 20, 2024May 20, 2024

    • Quantum-to-Classical-Transfer-Learning

      Public
      Source code for Quantum to Classical Neural Network Transfer Learning for Predicting Drug Toxicity
      Python
      •1•0•0•0•Updated May 15, 2024May 15, 2024

    • CardioGenAI

      Public
      CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability
      Python
      •
      MIT License
      •4•0•0•0•Updated May 10, 2024May 10, 2024

    • mdigest

      Public
      Python
      •
      GNU General Public License v3.0
      •10•0•0•0•Updated Jan 19, 2024Jan 19, 2024

    • QCNN-Multi-Channel-Supervised-Learning

      Public
      MC-QCNN: Multi-Channel Quantum Convolutional Neural Network
      Python
      •4•0•0•0•Updated Oct 13, 2023Oct 13, 2023

    • HAC-Net

      Public
      HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction
      Python
      •
      MIT License
      •7•1•0•0•Updated Oct 4, 2023Oct 4, 2023