I am a Postdoctoral Researcher at Stanford University & SLAC (Menlo Park, CA), working at the intersection of Machine Learning and Chemistry. I earned my PhD from the Technical University of Denmark (DTU) in 2023.
- 🤖 Building Agentic AI for Science — LLM agents that automate scientific workflows.
- 📚 Interested in developing machine learning models for materials.
- 💡 Enjoy applying ML/AI techniques to scientific and engineering problems.
- 🔬 Expertise in ML/AI, global optimization, heterogeneous catalysis, reaction kinetics, and data-driven modelling.
- IANN — an equivariant InterAtomic Neural Network potential framework (Documentation)
- AdsNet — a message-passing graph neural network for adsorption
- PCAT — a Practical CATalysis toolkit
- AlphaScheme — an alpha model for binding energy (private)
- Graph neural network-accelerated multitasking genetic algorithm for optimizing alloy surfaces with adsorbates
- High-throughput compositional screening of alloy surfaces
- Active learning cluster expansion and Monte Carlo simulated annealing for screening
- High-throughput screening across different elements (Jupyter notebook)
- Machine Learning and Data Mining (Project 1, Project 2) from DTU
- Deep Learning from DTU
- Machine Learning Operations from DTU
- PyTorch Deep Learning from Deep Learning Wizard
- Computational Modelling of Materials for Energy Applications from DTU
- Materials Design with Machine Learning and Artificial Intelligence from DTU
- Advanced Computational Tools from DTU
- Concepts in Heterogeneous Catalysis (Project) from DTU by Jens Nørskov and Thomas Bligaard
- Computational Physics from UNLV
- Autonomous Materials Discovery from DTU
- CAMD Summer School from DTU
- BIKE Workshop from DTU
- PeriodicTable — an interactive periodic table application · Web · iOS · Android · Chrome
- TravelTracker — track and visualize your travel history · Web · iOS · Android · Chrome
- MapCombiner — combine and overlay multiple maps · Web · iOS · Android · Chrome
- MapParser — parse and extract map data · Web · iOS · Android · Chrome
- Authenticator — All in One — generate two-factor authentication (TOTP) codes in your browser, fully offline
- DOI to BibTeX — turn a DOI into a clean, ready-to-copy BibTeX citation
| Skills | Tools / Libraries |
|---|---|
| Programming | Python, C++ (also HTML, CSS, JavaScript, TypeScript, PHP, Java) |
| ML / Data | PyTorch, scikit-learn, numpy, pandas, MySQL |
| Agentic AI | RAG, LangChain, LangGraph, LLM deployment, Skills, MCP |
| Scientific / Modeling | DFT (VASP, GPAW), molecular dynamics (LAMMPS), Monte Carlo, microkinetic modeling, kinetic Monte Carlo |
| ML potentials | FastPot, PaiNN, NequIP, MACE, EquiformerV2, AMP, N2P2 |
| Global optimization | Multitasking genetic algorithm, simulated annealing, minima hopping |
| Materials tools | ASE (Atomic Simulation Environment), Pymatgen |
| DevOps & Tools | Git, GitHub, Jupyter, Docker |
| Visualization | Matplotlib, Seaborn, Plotly |