AP

ARUPJYOTI PATHAK

Also known as: Arupjyoti

SRM University, Andhra Pradesh, The QuCom, Coding School, QWorld, Doubtnut, Indian Institute of Science Education and Research Kolkata

ORCID iD 0000-0001-8221-1220
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About

I work at the intersection of quantum mechanics and artificial intelligence to accelerate the discovery of next-generation energy materials. My research focuses on integrating Density Functional Theory (DFT) with advanced machine learning frameworks, including Graph Neural Networks (GNNs) and Support Vector Regression (SVR), to design efficient catalysts and energy storage systems.

I develop automated, AI-driven workflows that significantly reduce the time required for materials screening, from years to weeks. A key outcome of this effort is Padarth Khoj GUI, a machine learning-powered graphical user interface for designing carbon-based bifunctional electrocatalysts. Which is available in the GitHub repository: https://github.com/ArupjyotiPathak

My research contributions span high-impact areas such as electrocatalysis, CO₂ reduction, pseudocapacitors, and metal–air batteries, with publications in leading journals including Advanced Energy Materials, Advanced Functional Materials, Chemistry of Materials, Nano Energy, Energy Storage Materials, Small, Small Methods, and Journal of Materials Chemistry A.

I am actively seeking collaborations and R&D opportunities in AI for materials design, clean energy technologies, and computational catalysis.

⭐Expertise

👉 Artificial Intelligence & ML
🔹 JupyterLab-based Workflow Development
🔹 Graph Neural Networks (GNNs)
🔹 Materials Informatics & Descriptor Engineering

👉Computational Physics & Chemistry
🔹Density Functional Theory (DFT)
🔹VASP, Quantum ESPRESSO, TOMBO
🔹Electronic Structure Engineering

👉Software & Product Development
🔹Scientific GUI Development
🔹ML Workflow Automation
🔹High-throughput Screening Pipelines

Employment

  • Doubtnut Physics Faculty
    2021 - 2022
  • India foundation for educational transformation Physics Teacher
    2020 - 2021
  • SRM University, Andhra Pradesh
  • The QuCom Founder

Education

  • Coding School Quantum Computing course for two semesters by Coding School sponsored by the IBM Quantum.
    2022 - 2023
  • QWorld Q-Bronze diploma in Quantum computing & programming course
    2022 - 2023
  • Indian Institute of Science Education and Research Kolkata Summer School on Quantum information and Quantum Technology (Physics)
    2022 - 2022
  • Indian Institute of Science Education and Research Kolkata Summer School on Quantum information and Quantum Technology
    2021 - 2021

Projects & Funding

Projects & funding information is unavailable.

Publications (12)