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pritampanda15/README.md

Pritam Kumar Panda — AI for Molecular Discovery

Typing SVG

Stanford ORCID Portfolio LinkedIn

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Hello, I’m Pritam 👋

I’m a bioinformatician and AI research scientist at Stanford University School of Medicine, working where deep learning, molecular modeling, and scientific software meet. My research focuses on AI-driven protein design and computational drug discovery—including safer anesthetic candidates for field and battlefield medicine.

I build end-to-end research systems: from foundation models, graph neural networks, and molecular simulation to reproducible pipelines, evaluation frameworks, and tools scientists can actually use. Over 8+ years, my work has crossed computational biology, clinical genomics, high-performance computing, and open-source engineering.

Research north star: compress the distance between a promising biological idea and a testable therapeutic hypothesis.

What I’m exploring now

  • Generative and predictive models for protein structure and function
  • Structure-based drug design, molecular docking, and ADMET intelligence
  • Biomedical knowledge graphs, RAG, and evidence-grounded scientific agents
  • Reproducible, scalable pipelines for multi-omics and high-throughput discovery
  • Honest benchmarks that distinguish model performance from scientific utility

Flagship open-source work

Physics-based molecular docking with flexible-ligand search and SE(3)-equivariant GNN rescoring.

Research signal: Pearson R = 0.88 on the PDBbind refined set; reproducible search, rich interaction analysis, and publication-ready reports.

PandaDock stars PandaDock forks PandaDock last commit

Protein AND ligAnd interaction MAPper — comprehensive detection, visualization, and empirical binding affinity estimation for protein–ligand complexes.

Design goal: protein-ligand interactions visualization tool.

Seqcore stars Seqcore forks Seqcore last commit

Graph neural networks predict molecular ADMET properties while a RAG-based explainer connects predictions to mechanistic context.

GNN RAG Molecular ML Explainability

R-GCNs and biomedical knowledge graphs uncover drug–disease relationships, paired with evidence-aware natural-language explanations.

Knowledge Graphs R-GCN NLP RAG

Deep-learning clinical decision support for predicting cancer cell-line drug response with context-specific RAG explanations.

Tracks and analyzes PubMed and bioRxiv literature for drug targets, compounds, and therapeutic areas.

Research-to-software pipeline

flowchart LR
    A[Biological question] --> B[Curated data]
    B --> C[Representation learning]
    C --> D[Predictive or generative model]
    D --> E[Physics-aware validation]
    E --> F[Reproducible workflow]
    F --> G[Testable therapeutic hypothesis]
    G -. experimental evidence .-> A
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Technical ecosystem

AI & scientific computing

Python PyTorch TensorFlow scikit-learn R Jupyter

Scientific workflows & infrastructure

Nextflow Docker AWS Linux GitHub Actions Git

Molecular & biomedical systems

RDKit GNN RAG HPC

GitHub analytics

Pritam's GitHub statistics Most-used languages
GitHub contribution streak
Deep-dive metrics dashboard

Detailed GitHub metrics

Contribution map
Contribution grid animation

Selected scholarship & impact

  • Published work spanning AI-enabled drug design, molecular modeling, clinical genomics, nanotherapeutics, and biomolecular simulation.
  • Research experience across Stanford University, Uppsala University, Karolinska Institutet, DKFZ, and University Medical Center Freiburg.
  • Nextflow Ambassador and Sigma Xi member; builder of educational resources in AI-driven drug discovery, NGS, quantum chemistry, and molecular dynamics.
  • Recipient of research and innovation support from Colgate-Palmolive, Uppsala University/ABB–Hitachi, and Karolinska Institutet.

Google Scholar YouTube

Let’s build something consequential

I’m open to research collaborations, translational partnerships, and open-source work in:

  • AI-driven protein and therapeutic design
  • Computational biology and multi-omics infrastructure
  • Foundation models and knowledge systems for biology
  • Reproducible scientific software and benchmarking

Email LinkedIn Bluesky

Science moves faster when the tools, evidence, and ideas are open.

Pinned Loading

  1. Seqcore Seqcore Public

    High-performance biological sequence analysis library for Python. A unified, GPU-accelerated library for genomics, proteomics, structural biology, and drug design.

    Python 9 2

  2. PandaDock PandaDock Public

    PandaDock: Physics based Molecular Docking with GNN Scoring

    Python 105 18

  3. Oncology-Drug-Response-Prediction-System_DL-RAG Oncology-Drug-Response-Prediction-System_DL-RAG Public

    This project implements a clinical decision support system that uses Deep Learning (DL) to predict cancer cell line response to various drugs and employs a Retrieval-Augmented Generation (RAG) pipe…

    Python 4 3

  4. ADMET-Prediction-System-Graph-Neural-Networks-with-RAG ADMET-Prediction-System-Graph-Neural-Networks-with-RAG Public

    A deep learning system that predicts Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties from molecular structures. The system combines Graph Neural Networks with a RAG…

    Python 18 3

  5. Literature-Intelligence Literature-Intelligence Public

    Track, index, and analyze scientific papers from PubMed and bioRxiv for specific drug targets, compounds, or therapeutic areas.

    Python 9 4

  6. Drug-Repurposing-Intelligence-System Drug-Repurposing-Intelligence-System Public

    An AI-powered system for discovering novel drug-disease relationships using Relational Graph Convolutional Networks (R-GCN) and Retrieval-Augmented Generation (RAG). This project integrates heterog…

    Python 7 2