Rajat Punia – Research Scientist | Public Profile on Dr.Job

About Me

Research Scientist at MoleculeAI (May 2023: Mar 2024)

Experience

Research Scientist (part-time)

MoleculeAI

Jun 2023 - Present · 3 years 1 month

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.

Research Scientist

MoleculeAI

May 2023 - Mar 2024 · 10 months

Developed graph neural network-based model for ADMET property prediction of small molecules.
Developed diffusion models for target-aware small molecule and antibody CDR design.
Generated computational training data for drug-design models, using enhanced MD sampling techniques.
Developed a computational protocol for off-target prediction of small-molecule drug candidates.

Research Associate

Indian Institute of Technology Delhi

May 2018 - Jul 2018 · 2 months

Developed memory-efficient computational program to compute normal modes of large protein assemblies.

Skills

Biochemistry Molecular Biology Python Bioinformatics Deep Learning Machine Learning Research Experience Artificial Intelligence (AI) Bash MATLAB GROMACS CP2K PLUMED Deep learning Ab-initio modelling Density Functional Theory Molecular dynamics Graph neural networks Diffusion models QM/MM simulations Enhanced sampling Normal mode analysis Bias-exchange metadynamics Linear response theory