Evangelia C.
Postdoctoral Researcher & Data Steward
Experience
Jul 2023 - Present
2 years 6 monthsPostdoctoral Researcher & Data Steward
Technical University Darmstadt (Müller-Plathe group)
- Developed and applied a symbolic regression scheme to explore and model complex relationships in liquid viscosities across their phase space, providing predictive insights into material properties.
- Contributed to the improvement of hybrid Particle-Field models through data-driven diagnostics and model enhancement strategies.
- Lead interdisciplinary collaboration with experimental physicists for the investigation of the molecular mechanisms behind water-based inks.
- Managed research data workflows to ensure public accessibility and institutional archiving of simulation data, code scripts, and inputs, directly supporting research transparency and reproducibility.
Sep 2019 - Jul 2025
5 years 11 monthsTeaching Assistant
Technical University Darmstadt & Zhiyuan Institute, Shanghai Jiao Tong University
- Cultivated a supportive and inclusive learning environment, receiving positive feedback for student engagement.
- Fostered a supportive and inclusive learning environment, developing curricula and assessment materials that maintained high academic standards and student engagement.
- Actively engaged in knowledge sharing and peer collaboration through teaching and direct mentorship on Bachelor thesis projects.
Sep 2018 - Jun 2023
4 years 10 monthsPh.D. Researcher & CSC (Grade A) Scholar
Shanghai Jiao Tong University (Huai Sun group)
- Engineered a systematic, high-dimensional sampling framework for molecular configurations, generating robust datasets for predictive model training. Integrated machine learning to optimize parameter fitting, significantly enhancing model generalization and predictive power for complex structures.
- Tailored and optimized force field parameters for the complex biomaterial cellulose-Iβ, achieving unprecedented accuracy in crystal lattice and thermodynamic property predictions, surpassing existing models.
- Successfully engineered, benchmarked, and validated simulation-ready, physics-informed models that accurately predict system behavior across diverse thermodynamic regimes.
- Automated molecular structure transformation from fine-grained to coarse representations using a novel graph-theoretical algorithm, improving efficiency in multi-scale simulations.
Summary
Data-driven Computational Chemist with a Ph.D. in Physical Chemistry and expertise in machine learning, statistical modeling, molecular dynamics simulations, and high-performance computing.
Skilled in transforming complex datasets into actionable insights and scalable solutions. My interests include photography and hiking.
Skills
- Programming: Python (Numpy, Pandas, Scikit-learn, Tensorflow, Seaborn, Matplotlib, Rdkit, Networkx), Bash Scripting, Scientific Computing, Data Pipelines, Workflow Automation, Version Control (Git), Code Modularization.
- Data Science & Engineering: Machine Learning, Regression, Statistics, Pandas, Symbolic Regression (Gplearn), Convolutional Neural Networks, Preprocessing, High-throughput Data Generation, Sql Database, Nosql, Statistical Modeling, Dimensionality Reduction, Model Validation, Visualization, Graph Theory.
- Data Management: Data Curation, Version Control, Code Management, Metadata, Reproducibility, Data Accessibility, Fair Principles.
- High Perfromance Computing: Hpc Job Schedulers (Slurm, Pbs).
- Atomistic Force Field Development: Force Field Development And Validation, Interatomic Potentials, Energy Function Optimization, Ab-initio Calulculations, Thermodynamic Properties Prediction.
- Molecular Simulation Software: Gaussian, Gromacs, Lammps, Galamost, Chemdraw.
- Software: Git, Slurm, Linux, Latex, Microsoft Office.
- Communication: Academic Writing, Public Speaking, Scientific Storytelling, Knowledge Sharing.
- Soft Skills: Mentorship, Peer Collaboration, Cross-cultural Communication.
Languages
Greek
AdvancedEnglish
AdvancedFrench
AdvancedGerman
ElementaryChinese
ElementaryEducation
Sep 2018 - Jun 2023
Shanghai Jiao Tong University
Ph.D. · Physical Chemistry · Shanghai, China
Sep 2016 - Jul 2018
University of Bordeaux
Master of Science · Bordeaux, France
Sep 2012 - Jul 2016
University of Bordeaux
Bachelor's Degree · Chemistry · Bordeaux, France
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