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Sudo-Raheel/README.md

Hi there 👋 I'm Raheel Hammad

🛠️ Senior Data Scientist at NPCI
🎓 Ph.D. in Physics, TIFR Hyderabad
🔬 Computational materials scientist working on bridging physics-based simulations with ML/AI for real-world materials discovery.

🌟 Current Focus

  • 📊 Developing **physics-informed neural networks (PINNs)**for material science and fraud detection.
  • ⚡ Building Graph Neural Network for property prediction (organic molecules)
  • 🧠 Implementing algorithms to regulate electrostatic potentials in atomistic simulations (Thermo-Potentiostat in CP2K).
  • 🧠 Implementing implicit solvation theory in CP2K.(RISM-SCF)

🛠️ Skills

  • Languages: Python, Fortran, Bash
  • Libraries: PyTorch, Scikit-learn, Pymatgen, PyTorch Geometric
  • Simulation Tools: VASP, CP2K(Developer), LAMMPS

🔬 Research Highlights

  • 🟡 ThermoLearn: Multi-output PINN for thermodynamic predictions, accepted at Journal of Cheminformatics.
  • 🟡 Poisson_ratio: Semi-supervised anomaly detection for identifying auxetic materials (published in ACS Omega).
  • 🟡 Thermo-Potentiostat Implementation: Code contribution to CP2K for regulating electrostatic potential in atomistic simulations.
  • 🟡 Machine Learning model for predicting Li binding sites in TMDs (preprint on ChemRxiv).

📫 Let’s Connect!

Pinned Loading

  1. ThermoLearn ThermoLearn Public

    Physics Informed Neural Network constrained to follow Gibbs Free Energy Equation

    Python 18 3

  2. GNN_charge_MD GNN_charge_MD Public

    graph neural network to predict per atom quantities like charge/chemical shift for 3D periodic materials. Training and featurization code provided

    Python 4

  3. Potentiostat_cp2k_implementation Potentiostat_cp2k_implementation Public

    We have implemented the thermopotentiostat in c2pk. This Repository shows the procedure step by step

    5

  4. Poisson_ratio Poisson_ratio Public

    Semi-Supervised Anomaly Detection and Supervised Regression Approaches for Poisson's Ratio Prediction

    Python 10 1

  5. matgenb matgenb Public

    Forked from materialyzeai/matgenb

    Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

    Jupyter Notebook 2

  6. sownyak/ml_refractive_hardness sownyak/ml_refractive_hardness Public

    Python 6 1