About Me
I combine chemistry, biology, and computation to help bring better medicines to patients, focusing on cheminformatics, machine learning, and software engineering. I build scalable pipelines, predictive models, and scientist-friendly software for compound selection and reaction prediction.
I hold a Ph.D. in Medical Artificial Intelligence from the University of Zurich, affiliated with the University Hospital Zurich and the ETH AI Center. I am currently a Postdoctoral Researcher with ETH Zurich (BSSE) and Roche in Basel.
Interests
Away from the keyboard, you’ll usually find me playing chess or keeping up with fitness. I also love playing with my two cats, who supervise all of the above, plus hiking and learning languages, because apparently three is not enough.
Experience
See the projects behind these roles.
Roche & ETH Zurich
Postdoctoral Researcher - AI for Drug Discovery
February 2025 - Present Basel, Switzerland
I work with medicinal chemistry and CADD teams on cheminformatics and AI for drug discovery, including reaction data curation, an ML-guided compound selection tool, and a curated building-block set.
Luzerner Kantonalbank AG
Machine Learning Scientist
February 2023 - December 2024 Luzern, Switzerland
I built production ML models and data pipelines and helped move the team from an Oracle data warehouse to Databricks on Azure.
University of Zurich
Machine Learning Scientist / Medical Researcher
April 2019 - January 2023 Zurich, Switzerland
I built an explainable PyTorch Transformer for medication side-effect prediction and used UK Biobank data to study drug-disease relationships and drug synergy.
fastforward websolutions
Software Engineer
February 2016 - July 2017 Bern, Switzerland
I built front-end applications with HTML/CSS/JS, extended Magnolia CMS in Java, and built REST/SOAP services.
Education
University of Zurich
Medical Artificial Intelligence
April 2019 - November 2022 Zurich, Switzerland
University of Bern / University of Fribourg
Bioinformatics and Computational Biology
September 2017 - March 2019
University of Bern
Biology, Immunology, and Oncology
September 2015 - September 2017
University of Applied Sciences FHNW
Computer and Data Science
September 2011 - September 2015 Brugg, Switzerland
Skills & Expertise
Cheminformatics: RDKit · CIx Pipelines · Reaction Prediction · Compound Logistics · Enumeration
Machine Learning: PyTorch · NLP · GNN · scikit-learn
Data Pipelines: SQL · dbt · Apache Spark · Hadoop · Snakemake
Software Development: Python · Java · R · JavaScript
High Performance Computing: Slurm · Bash · Docker · Jenkins
Project Management: Agile · Scrum · Jira · GitHub · GitLab
Languages
- German C2
- English C2
- Greek C2
- Spanish A2
Publications
Charting the evolving chemical synthesis repertoire at Roche
Schwarz, Kyriakos, et al. ChemRxiv preprint, 2026.
AttentionDDI: Siamese Attention-Based Deep Learning Method for Drug-Drug Interaction Predictions
Schwarz, Kyriakos, et al. BMC Bioinformatics, 2021.
DDoS: A Graph Neural Network Based Drug Synergy Prediction Algorithm
Schwarz, Kyriakos, et al. arXiv preprint, 2022.
Tumour Mutations in Long Noncoding RNAs Enhance Cell Fitness
Esposito, Roberta, et al. Nature Communications, 2023.
Awards
Roche Best Advanced Analytics Poster Award
Roche Advanced Analytics Network
2025