Research Scientist at MoleculeAI (May 2023: Mar 2024)
I work on development of AI/ML models for molecular property (e.g. ADMET) predictions, and de-novo drug design. Specifically, I have experience with graph neural networks and diffusion models. I also use/develop enhanced sampling molecular dynamics methods for computational data generation, protein structure/dynamics analysis, protein-drug interaction analysis and free-energy calculations.
<p>Developed graph neural network-based model for ADMET property prediction of small molecules.<br>
Developed diffusion models for target-aware small molecule and antibody CDR design.<br>
Generated computational training data for drug-design models, using enhanced MD sampling techniques.<br>
Developed a computational protocol for off-target prediction of small-molecule drug candidates.</p>
<p>Developed memory-efficient computational program to compute normal modes of large protein assemblies.</p>
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