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    • GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
      Jupyter Notebook
      MIT License
      8137420Updated Sep 18, 2025Sep 18, 2025
    • Generative AI pipeline for target-based molecular design
      Python
      MIT License
      4900Updated Jul 29, 2025Jul 29, 2025
    • This project focuses on streamlining and automating key tasks in protein modeling, optimization, and the design of experiments for biocatalyzed reactions
      Python
      MIT License
      1500Updated Mar 11, 2025Mar 11, 2025
    • Enzeptional stand-alone python package
      Python
      MIT License
      1000Updated Oct 24, 2024Oct 24, 2024
    • Homomorphic encryption compliant learnable approximation
      Python
      MIT License
      2300Updated Sep 26, 2024Sep 26, 2024
    • Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023
      Jupyter Notebook
      MIT License
      14800Updated Sep 9, 2024Sep 9, 2024
    • Python
      MIT License
      1100Updated Sep 3, 2024Sep 3, 2024
    • mtl4ad

      Public
      Repository to fine-tune various LLMs architectures for AD on a multi-task datasets.
      Python
      MIT License
      0101Updated Aug 12, 2024Aug 12, 2024
    • GT4SD fork of Reinvent Models
      Python
      MIT License
      4200Updated Jun 20, 2024Jun 20, 2024
    • Implementation of Z-BERT-A: a zero-shot pipeline for unknown intent detection.
      Python
      MIT License
      104430Updated Jun 13, 2023Jun 13, 2023
    • Baselines models for GuacaMol benchmarks
      Python
      MIT License
      38000Updated Apr 12, 2023Apr 12, 2023
    • moses

      Public
      Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
      Python
      MIT License
      274100Updated Apr 12, 2023Apr 12, 2023
    • Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
      Python
      MIT License
      46200Updated Mar 20, 2023Mar 20, 2023
    • Python
      MIT License
      2000Updated Mar 17, 2023Mar 17, 2023
    • .github

      Public
      Special repository hosting the organization profile.
      MIT License
      1000Updated Feb 14, 2023Feb 14, 2023
    • Python
      MIT License
      0000Updated Nov 23, 2022Nov 23, 2022
    • IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.
      Jupyter Notebook
      MIT License
      31510Updated Oct 26, 2022Oct 26, 2022
    • Python
      MIT License
      0200Updated Sep 1, 2022Sep 1, 2022
    • TDC

      Public
      Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
      Jupyter Notebook
      MIT License
      211000Updated Jul 14, 2022Jul 14, 2022
    • Python
      Apache License 2.0
      11000Updated Jul 13, 2022Jul 13, 2022
    • Tools used to generate the SciPy conference proceedings
      TeX
      Other
      568000Updated Jul 11, 2022Jul 11, 2022
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