Q-SAGE LAB

Quantum-AI driven Molecular Design




About Q-SAGE

Pioneering the Next Era of Molecular Design.

Our mission is to redefine the boundaries of modern drug discovery. By synergizing the rigorous accuracy of Quantum Chemistry with the scalable efficiency of Machine Learning, we develop next-generation computational platforms, including AVENGERS and SAGE. Moving beyond conventional screening, these advanced tools proactively design and validate novel therapeutics, unlocking chemical spaces that were previously inaccessible.

Bridging Quantum Precision and AI Innovation.

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    • Research Areas

    Generative Chemistry and Biology

    Computer-Aided Drug and Protein Design

    Generative AI and Machine Learning

    Quantum Chemistry and Molecular Simulation

    Quantum Computing for Quantum Chemistry and Machine Learning

    Core Platforms

    Persistence is the key to solve most mysteries.

    Accurate Vitual Engines and Effective Ranking Systems (AVENGERS)





    Virtual Screening pipeline systematically distills ultra-large chemical libraries into highly viable lead candidates, streamlining the design of novel small molecules.

    By integrating Quantum Mechanics (QM) into our scoring functions, we achieve unparalleled accuracy in evaluating protein-ligand interactions. This hybrid approach overcomes the limitations of classical mechanics, securing both unprecedented speed and quantum-level precision in drug discovery.


    Precision at Scale


  • Molecular Design

    • Computer-Aided Rational Protein Engineering Toolkit (CARPET)




    Protein Design framework is designed to construct and optimize proteins tailored for complex therapeutic, industrial, and scientific applications.

    Powered by advanced Machine Learning (ML), the toolkit navigates vast sequence spaces by decoding complex sequence-function relationships. This predictive modeling drastically accelerates the directed evolution process, identifying high-performing variants with optimal stability and activity.


    Data-Driven Evolution


  • Protein Design