Data Scientist | Machine Learning Engineer | Computational Materials Scientist
Bridging Deep Learning, Statistical Mechanics, and High-Performance Computing for large-scale physics simulations.
I am a Senior Machine Learning Engineer and Computational Materials Scientist with over 10 years of R&D experience across Microsoft Quantum, University of Zurich, EPFL, and UCL. I specialize in developing scalable AI solutions and integrating advanced Deep Learning models directly into physics-based workflows.
My focus lies at the intersection of accelerated data science, high-performance computing (HPC), and complex data analysis. I recently passed the NVIDIA Certification in Accelerated Data Science.
- Accelerated Data Science & ML Engineeering: PyTorch (Python & C++ API), Graph Neural Networks, Active Learning, RAPIDS Library (CuDF, CuML, CuPy).
- HPC & Cloud Infrastructure: Azure Quantum Elements, Azure HPC, Multi-node GPU/CPU Scaling, CUDA, MPI, Slurm.
- Software Engineering: Python, C/C++, Fortran, Bash, Azure DevOps, CI/CD.
- Deep Learning Integration in CP2K: Developer responsible for bridging classical physics frameworks with data-driven AI. Designed the interface between
PyTorch C++andFortran 2008to embed Equivariant ML Interatomic Potentials directly into the CP2K quantum chemistry suite (See PR #4898). - Accelerated Materials Discovery: As a Senior ML Engineer at Microsoft, I developed high-throughput ML workflows and optimized large Azure Cloud HPC for the Azure Quantum Elements platform to accelerate simulations for materials discovery.
As a Principal Investigator (PI) for the Swiss National Science Foundation (Ambizione) and PRACE EU, I have led a large-scale computational research project:
- Funding of Computational Resources: Secured funding and a 3-year-long allocation for tens of Millions of CPU-hours of on tier-0 Swiss National Supercomputers.
- Scientific Lead: Directed research strategies and led scientists in applying Deep Learning and Density Functional Theory to solve complex nanofluidic and energy conversion problems.
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The role of the water contact layer on hydration and transport at solid/liquid interfaces PNAS (2024) Applied active learning frameworks to uncover new water purification phenomena. |
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SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles arXiv pre-print (2025) Collaboration with Microsoft Research on ML interatomic potentials. |
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Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods Nano Letters (2014) Discovered friction mechanisms of water on 2D materials. |





