Molecular Machine Learning

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1. MoleculeACE MoleculeACE Public

   A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

   Python 221 28

2. s4-for-de-novo-drug-design s4-for-de-novo-drug-design Public

   The official codebase of the paper "Chemical language modeling with structured state space sequence models"

   HTML 90 9

3. peptidy peptidy Public

   The official codebase of peptidy, a peptide processing tool for machine learning.

   Python 40 2

4. ChemLint ChemLint Public

   A molecular machine learning MCP server that enables LLMs to handle molecular data

   Python 32 8

5. JointMolecularModel JointMolecularModel Public

   Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty

   Python 28 2

6. traversing_chem_space traversing_chem_space Public

   Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active deep learning for low-data drug discovery." (Nature Computat…

   Python 28 7