Skip to content
View gabriele16's full-sized avatar

Highlights

  • Pro

Block or report gabriele16

Block user

Prevent this user from interacting with your repositories and sending you notifications. Learn more about blocking users.

You must be logged in to block users.

Maximum 250 characters. Please don’t include any personal information such as legal names or email addresses. Markdown is supported. This note will only be visible to you.
Report abuse

Contact GitHub support about this user’s behavior. Learn more about reporting abuse.

Report abuse
gabriele16/README.md

Gabriele Tocci, PhD

Data Scientist | Machine Learning Engineer | Computational Materials Scientist

Bridging Deep Learning, Statistical Mechanics, and High-Performance Computing for large-scale physics simulations.

LinkedIn Google Scholar NVIDIA Certification


🔬 Summary

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.

🛠️ Tech Stack

  • 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.

🚀 Highlighted Contributions

  • Deep Learning Integration in CP2K: Developer responsible for bridging classical physics frameworks with data-driven AI. Designed the interface between PyTorch C++ and Fortran 2008 to 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.

💡 Scientific Lead

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.

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.
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.
Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods
Nano Letters (2014)
Discovered friction mechanisms of water on 2D materials.

Pinned Loading

  1. nequip-C-fortran-interface nequip-C-fortran-interface Public

    Fortran - C/C++ interface for nequip

    Fortran 1

  2. cp2k cp2k Public

    Forked from cp2k/cp2k

    Quantum chemistry and solid state physics software package

    Fortran 1

  3. nequip nequip Public

    Forked from mir-group/nequip

    NequIP is a code for building E(3)-equivariant interatomic potentials

    Jupyter Notebook 1 1

  4. osmotic_transport_scaling_laws osmotic_transport_scaling_laws Public

    Workflow for the calculation of osmotic transport coefficients from enhanced sampling simulations

    Jupyter Notebook 3

  5. dilkins/gromacs-cosmo dilkins/gromacs-cosmo Public

    COSMO version of gromacs

    C