Hi, I'm Awwal Oladipupo— a computational scientist and software developer focused on materials design, AI/ML integration, and atomic-scale modeling. My work bridges the gap between scientific discovery and software engineering, enabling cutting-edge solutions for materials innovation.
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Computational Materials Science
Modeling and simulation of materials from first principles to the atomistic scale using tools like LAMMPS, VASP, and DFT-based methods. -
Atomic & Molecular Modeling
Development of custom interatomic potentials, including ML-driven force fields and multi-scale coupling approaches. -
AI & Machine Learning for Materials
Building models to predict material and system properties, optimize structures, and accelerate discovery using supervised, unsupervised, and reinforcement learning. -
AI Agent Development and Security Workflow
Architecting and designing AI agents with secure workflows that ensure safe automation, controlled data access, and reliable system performance. -
Scientific Software Engineering
Design and development of high-performance, extensible simulation pipelines and data analysis tools in Python, C++, and other scientific languages.
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ML Infrastructure
Development of scalable machine learning pipelines, from feature engineering to training, inference, and deployment. -
Simulation Automation & Workflow Tools
Tools for automating and managing large-scale simulations and data collection in high-throughput materials design.
- 🚀 Atomic-scale modeling tools: Libraries and scripts for building, simulating, and analyzing atomic systems.
- 🧠 ML for materials: Force field fitting, property prediction, and automated structure classification.
- 🛠️ Custom software platforms: Full-stack solutions for managing simulation data and deploying predictive models.
🔍 Always open to collaborations in the fields of materials science, AI for scientific discovery, and scientific software development.