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    23 repositories

    • Tools4Sys

      Public
      Python
      •0•0•0•0•Updated Apr 29, 2026Apr 29, 2026

    • LigUnity

      Public
      Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.
      Python
      •
      Apache License 2.0
      •10•56•4•0•Updated Mar 30, 2026Mar 30, 2026

    • MolClaw

      Public
      Light, Practical, memory-enabled AI orchestrator for science. Built on NanoClaw.
      TypeScript
      •
      Other
      •2•24•0•0•Updated Mar 19, 2026Mar 19, 2026

    • BioKinema

      Public
      Official implementation for BioKinema
      Python
      •0•11•1•0•Updated Mar 9, 2026Mar 9, 2026

    • DirectMultiStep

      Public
      fork from https://github.com/batistagroup/DirectMultiStep
      Python
      •
      MIT License
      •0•2•0•0•Updated Nov 13, 2025Nov 13, 2025

    • qikpropservice

      Public
      qikprop service
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Oct 30, 2025Oct 30, 2025

    • REINVENT4

      Public
      fork from reinvent4
      Python
      •
      Apache License 2.0
      •0•1•0•0•Updated Oct 29, 2025Oct 29, 2025

    • ChemCoTBench

      Public
      LLM Reasoning Benchmark & Chain-of-Thoughts Dataset for Chemistry
      Python
      •3•51•1•0•Updated Oct 9, 2025Oct 9, 2025

    • RAPM

      Public
      Code for paper "Rethinking Text-based Protein Understanding: Retrieval or LLM?"
      Python
      •
      MIT License
      •5•21•0•0•Updated Oct 7, 2025Oct 7, 2025

    • TokenMD

      Public
      Python
      •2•2•0•0•Updated Aug 27, 2025Aug 27, 2025

    • .github

      Public
      0•0•0•0•Updated Aug 22, 2025Aug 22, 2025

    • MolEdit

      Public
      A Python toolkit for editing molecular structures by manipulating functional groups using RDKit.
      Python
      •0•1•0•0•Updated Aug 21, 2025Aug 21, 2025

    • daily_ai4s_paper

      Public
      daily update ai4s paper. buid on langgraph
      Python
      •
      MIT License
      •0•0•0•0•Updated Jul 10, 2025Jul 10, 2025

    • ATProt

      Public
      This is the implementation of the paper ATProt in NeurIPS 2024
      Python
      •2•0•0•0•Updated Jul 5, 2025Jul 5, 2025

    • open_deep_research

      Public
      Python
      •
      MIT License
      •1.6k•0•0•0•Updated Jun 27, 2025Jun 27, 2025

    • SubgDiff

      Public
      The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."
      Python
      •
      MIT License
      •0•11•0•0•Updated May 28, 2025May 28, 2025

    • G4D

      Public
      [NAACL 2025] The official code for Dynamic Guided and Domain Applicable Safeguards for Enhanced Security in Large Language Models: we introduce G4D, a dynamic, …
      Python
      •1•8•0•0•Updated May 22, 2025May 22, 2025

    • InstructMol

      Public
      InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery (COLING 2025)
      Python
      •
      Apache License 2.0
      •8•54•4•0•Updated Dec 2, 2024Dec 2, 2024

    • MoleculeQA

      Public
      The largest existing Question Answering Dataset for molecular research. [EMNLP 2024]
      0•4•0•0•Updated Nov 26, 2024Nov 26, 2024

    • PRESTO

      Public
      PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes [EMNLP 2024]
      Python
      •
      Apache License 2.0
      •4•28•0•0•Updated Nov 18, 2024Nov 18, 2024

    • ProteinPEFT

      Public
      Python
      •0•0•0•0•Updated Jul 24, 2024Jul 24, 2024

    • ChemSafety

      Public
      SMILES-Prompting: A Novel Approach to LLM Jailbreak Attacks in Chemical Synthesis
      Python
      •0•2•0•0•Updated Jul 11, 2024Jul 11, 2024

    • AbLingua

      Public
      Python
      •
      Apache License 2.0
      •0•1•0•0•Updated Jul 10, 2024Jul 10, 2024
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