Repositories list

• .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•0•0•0•Updated Aug 21, 2025Aug 21, 2025

• LigUnity

  Public
  Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening and hit-to-lead optimization

  Python

  •

  Apache License 2.0

  •3•26•0•0•Updated Aug 7, 2025Aug 7, 2025

• ChemCoTBench

  Public
  LLM Reasoning Benchmark & Chain-of-Thoughts Dataset for Chemistry

  Python

  •1•31•0•0•Updated Jul 19, 2025Jul 19, 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

  •1.1k•0•0•0•Updated Jun 27, 2025Jun 27, 2025

• RAPM

  Public
  Code for paper "Rethinking Text-based Protein Understanding: Retrieval or LLM?"

  Python

  •

  MIT License

  •1•16•0•0•Updated May 30, 2025May 30, 2025

• SubgDiff

  Public
  The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."

  Python

  •

  MIT License

  •0•11•1•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, guide-basedframework that operates independently of static safety prompts.

  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

  •7•50•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

  •3•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