Repositories list

• DESignSolvents

  Public
  Jupyter Notebook

  •0•6•0•0•Updated Jan 18, 2026Jan 18, 2026

• llm-nanomaterials-extraction

  Public
  Python

  •

  MIT License

  •0•0•0•1•Updated Jan 11, 2026Jan 11, 2026

• llm-yield-prediction

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Dec 29, 2025Dec 29, 2025

• server_manual

  Public
  1•1•0•0•Updated Dec 25, 2025Dec 25, 2025

• owui-pipelines

  Public
  Python

  •0•0•1•1•Updated Nov 9, 2025Nov 9, 2025

• .github

  Public
  0•0•5•0•Updated Oct 20, 2025Oct 20, 2025

• ChemX

  Public
  Jupyter Notebook

  •

  MIT License

  •1•2•1•0•Updated Oct 5, 2025Oct 5, 2025

• wine-aroma-prediction

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Oct 5, 2025Oct 5, 2025

• chemx-client-python

  Public
  Jupyter Notebook

  •0•0•1•0•Updated Sep 22, 2025Sep 22, 2025

• ChemX-backend

  Public
  Python

  •0•0•0•0•Updated Sep 22, 2025Sep 22, 2025

• ChemX-dbt

  Public
  ChemX data modeling

  Python

  •0•0•0•0•Updated Sep 22, 2025Sep 22, 2025

• GEMCODE

  Public
  [NeurIPS 2024] Official impl. of "Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability". An automated screening pipeline leveragin…

  pipelinechemistryevolutionary-optimization+ 3

  pipelinechemistryevolutionary-optimizationmolecular-generationcocrystaltabletability

  Jupyter Notebook

  •

  MIT License

  •0•9•0•0•Updated Aug 15, 2025Aug 15, 2025

• cimm-toolkit

  Public
  Technical aspects of Chemoinformatics and Molecular Modeling

  MIT License

  •0•0•0•0•Updated Apr 5, 2025Apr 5, 2025

• Syk_inhibitors

  Public
  Integrating QSAR Modelling with Reinforcement Learning for Novel Syk Inhibitor Discovery

  Jupyter Notebook

  •3•5•1•1•Updated Mar 10, 2025Mar 10, 2025

• nanoMINER

  Public
  nanoMINER: Multimodal Information Extraction for Nanomaterials

  Jupyter Notebook

  •2•28•0•0•Updated Feb 18, 2025Feb 18, 2025

• Benzimidazole-Hybrid-Antibiotic-Discovery

  Public
  Jupyter Notebook

  •0•1•0•0•Updated Jan 16, 2025Jan 16, 2025

• MagnetExchangeBias

  Public
  Jupyter Notebook

  •0•2•0•0•Updated Dec 19, 2024Dec 19, 2024

• LLMYieldPred

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Dec 19, 2024Dec 19, 2024

• DiMag

  Public
  Python

  •2•4•0•0•Updated Oct 4, 2024Oct 4, 2024

• Drug-Nanoparticle-Synergy

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Oct 4, 2024Oct 4, 2024

• ophthalmic_drugs

  Public
  De novo synthesis of eye drops

  Jupyter Notebook

  •0•1•0•0•Updated Sep 23, 2024Sep 23, 2024

• DataCon24

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Aug 9, 2024Aug 9, 2024

• selective_toxicity

  Public
  Python

  •1•2•0•0•Updated Aug 9, 2024Aug 9, 2024

• DataConPractice

  Public
  Python

  •0•0•0•0•Updated Aug 9, 2024Aug 9, 2024

• LLM_finetuner

  Public
  Python

  •0•0•1•0•Updated Aug 9, 2024Aug 9, 2024

• LLM_classifier

  Public
  Python

  •0•0•1•0•Updated Aug 9, 2024Aug 9, 2024

• Nanomaterial_Morphology_Prediction

  Public
  Jupyter Notebook

  •0•3•0•0•Updated Aug 9, 2024Aug 9, 2024

• EMRIS

  Public
  EMRIS is an open-access tool for scanning/transmission electron microscope (SEM/TEM) images reverse image search for further material synthesis retrieval.

  Jupyter Notebook

  •0•0•1•0•Updated Jun 24, 2024Jun 24, 2024

• DiTox_v1

  Public
  Python

  •

  Apache License 2.0

  •0•1•0•0•Updated Jun 24, 2024Jun 24, 2024

• DiZyme

  Public
  Jupyter Notebook

  •0•5•0•0•Updated Jun 21, 2024Jun 21, 2024