Marco Di Gennaro
Machine Learning Scientist
Bruxelles
Summary
Senior Data Scientist: Specializing in Advanced Materials Simulation & AI-Driven Automotive Solutions | Proficient in Multi-Scale Modeling and Data-Driven Techniques
Overview
19
19
years of professional experience
15
15
years of post-secondary education
7
7
Languages
8
8
Peer-reviewed scientific papers
Work History
European Project Manager
Pin Bike Corato
01.2021
- (It)
- EIT Urban Mobility: budgeting, public pitch, consortium development
- Business development: entering Belgian market
Founder & Freelance Consultant
Atomistic Modelling
Bruxelles
03.2023 - Current
- Founder and Consultant at ATOM: Founded a consultancy firm focused on using machine learning and simulation in materials discovery. Led research and development efforts and drove innovative solutions in materials informatics. Ensured project goals were met effectively.
- Business Management and Strategy: Handled the day-to-day business operations including financial management, strategy planning, and developing new business. Negotiated contracts and built strong partnerships with both industrial and academic entities.
- Advancements in Material Discovery: Applied machine learning and simulation to accelerate the discovery of new materials such as porous materials for gas storage, polymeric electrolytes, and photovoltaic materials. Created and managed extensive simulation databases of over 1M nano-structured materials for energy applications.
- Enhancing Databases and Predictive Models: Initiated and developed projects to improve databases and models, including creating Python applications to optimise computational workflows.
- Expertise in Predictive Modelling: Focused on predictive modelling of polymeric electrolytes using Molecular Dynamics and machine learning interatomic potentials, contributing to innovative research and development.
- Involvement in EU-Sponsored Projects: Contributed to the EU project EUSpecLab by developing machine learning models for theoretical spectroscopy, aiding in forefront research.
Olive Oil Manager & Retailer
Family Business
Corato
01.2021 - Current
- Expanded Family Business into Belgian Market: Identified and leveraged key market opportunities, leading to successful establishment and growth in new international market.
- Growth of 50% of export
Materials Informatics Researcher
Toyota Motor Europe
Zaventem
06.2018 - 02.2023
- Reporting to General Manager - Materials Engineering
- R&D for Advanced Materials: from quantum to mesoscale » Gas exhaust catalysis: produced chemistry/data model to reduce the complexity of hydrocarbon reactions » Nano-model of strain-stress for carbon nanotubes under strain and improved (+200%) resistance with functional cross-linking » H2 improved absorption of metal organic frameworks with aromatic substitution
- Scan of 150k possible functional groups
- Molecular friction in ionic liquids: derived molecular theory to explain tribological macroscopic effect and test of several ML models
- Li-ion transport properties in liquid electrolytes
- Contributed in designing Quantum Computing embedded calculation in Quantum Chemistry study of carbon dioxide photo-catalysis
- Software development: workflows for simulation campaigns
- Supervising students (9) and coaching colleagues in python
Scientific Collaborator Teacher
Liège University
Liege
01.2016 - 12.2022
- Magnetic influence on thermoelectric phenomena
Research Fellow
IPAM/UCLA
01.2017 - 01.2020
- Complex High-Dimensional Energy Landscapes
Research Assistant
Basel University
01.2016 - 01.2018
- Quantum Machine Learning for electronic transport properties
- Visiting Student Austin University (, ) 2013
- Quantum symmetry effects at magnetic/heavy metals interfaces
PhD Student Liège University
01.2011 - 01.2016
- Ab-initio calculation of spin dependent transport quantities in disordered materials
Private teacher
01.2005 - 01.2010
Education
Master of Science - Theoretical Physics
Bari University
Bari, Italy 09.2008 - 09.2010
Bachelor of Science - General Physics
Bari University
Bari, Italy 09.2005 - 12.2008
High School Diploma -
Liceo O. Tedone
Ruvo Di Puglia, Italy 09.2001 - 06.2005
Ph.D. - Computational Solid State Physics
University of Liege
Liege 03.2010 - 09.2015
Skills
Research grants
undefinedAccomplishments
- Atomistic-modelling.com marcodigennaro marcodig orcid [0000-0001-5734-5155] mdg_qmatinfo
- GOALS
- Materials development for energy transition, carbon-negative solutions
- Materials reverse engineering through machine learning and AI
- Quantum computing for material science and optimisation
- EXPERTISE
- Materials simulation and multiscale modelling
- Application-driven, inverse material design
- Machine learning: exploring the chemical compound space
- High performance scientific calculation
- Software development: workflow management with FAIR data
- PROFESSIONAL SKILLS
- Project Management: » Connecting technical know-how to business context » Translating data into decision » Bridging multiscale simulations through machine learning » Implementing large scale data solution for real-world applications » Grant applications: EIT, Horizon 2020, FRIA
- Theory & Modelling: » Physics and chemistry: from quantum up to mesoscale » Complex systems modelling: statistical models, coarse graining » Softwares: Gamess, Turbomole, Abinit, Lammps, Gromacs, ..
- Materials informatics: » Specific tools: pymatgen, ase, scikit-nano » Simulation managers: Fireworks, Aiida » Databases: Materials Project, Materials Cloud, Nomad
- Machine learning & optimisation techniques: » Machine learning interatomic potentials » Active & transfer learning to predict new candidates » Clustering, classification and regression » Linear, polynomial and kernel methods » Heuristic methods: genetic and evolutionary algorithms » Neural networks and deep learning
- Quantum computing: » Knowledge of annealing and gate architectures » Professional development on algorithms for electronic and optimisa- tion within specific libraries: quiskit, cirq, pennylane
- MOST PROUD OF
- Founder ATOM 2023
- IPAM invited fellow 2017
- Finalist MT180 2015
- FWB travel research grant 2013
- FRIA research fellowship 2011
- MS Committee award 2010
References
- REFEREES
- Dr. Konstantinos Gkaskas Line manager, Toyota Motor Europe
- Prof. Matthieu Verstraete Ph.D. supervisor, University of Liège - Head of the lab: Nanomat: https://www.nanomat.ulg.ac.be/
- Prof. Anatole von Lilienfeld, University of Toronto - Head of the lab: Chemspacelab: https://chemspacelab.chem.utoronto.ca/
Timeline
Founder & Freelance Consultant
Atomistic Modelling
03.2023 - Current
European Project Manager
Pin Bike Corato
01.2021
Olive Oil Manager & Retailer
Family Business
01.2021 - Current
Materials Informatics Researcher
Toyota Motor Europe
06.2018 - 02.2023
Research Fellow
IPAM/UCLA
01.2017 - 01.2020
Scientific Collaborator Teacher
Liège University
01.2016 - 12.2022
Research Assistant
Basel University
01.2016 - 01.2018
PhD Student Liège University
01.2011 - 01.2016
Ph.D. - Computational Solid State Physics
University of Liege
03.2010 - 09.2015
Master of Science - Theoretical Physics
Bari University
09.2008 - 09.2010
Bachelor of Science - General Physics
Bari University
09.2005 - 12.2008
Private teacher
01.2005 - 01.2010
High School Diploma -
Liceo O. Tedone
09.2001 - 06.2005
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