Samuel Genheden
Director at University of Gothenburg
Gothenburg, Sweden
Summary
👤
Senior🎓
Top SchoolSamuel Genheden is a Director leading Deep Chemistry at AstraZeneca with 11+ years of experience blending data science, software engineering and computational chemistry to push AI-assisted synthesis and predictive chemistry into production. He has a PhD in theoretical chemistry and a long research track record in molecular modeling and free-energy methods, now applied to agentic AI, retrosynthetic planning and predictive models for drug discovery. A hands‑on leader and mentor, he supervises postdocs and PhD students while productizing research-grade tools—most notably driving production work on the open-source AiZynthFinder retrosynthesis tool. His technical breadth spans scientific Python, TensorFlow/PyTorch, RDKit, distributed computing and full-stack backend/frontend systems, with contributions to open-source projects and tooling for large-scale simulation and lab data. Based in Gothenburg, he combines academic rigor (unremunerated docent) with industrial delivery experience at AstraZeneca and consultancy roles at Volvo, and has a knack for turning complex physical models into maintainable, production-ready software.
11 years of coding experience
8 years of employment as a software developer
BSc Bioinformatics, BSc Bioinformatics at University of SkövdeMSc Chemistry, MSc Chemistry at Örebro UniversityDoctor of Philosophy (PhD) Chemistry with specialization in theoretical chemistry, Doctor of Philosophy (PhD) Chemistry with specialization in theoretical chemistry at Lund University
Swedish, English, French
Stackoverflow
1reputation
290reached
1answer
1question
Github Skills (13)
machine-learning10
python10
cheminformatics10
http-request9
neural-network9
hdf8
rdkit8
argparse8
yaml8
gravity6
pcap6
csv6
android6
Programming languages (5)
Github contributions (5)
MolecularAI/aizynthfinder
Jun 2020 - Nov 2022
A tool for retrosynthetic planning
Role in this project:
Backend Developer
Backend DeveloperContributions:18 releases, 14 reviews, 77 commits in 2 years 6 months
Contributions summary:Samuel primarily contributed to the development of a tool for retrosynthetic planning. They added functionality to download public data, including policy models, template files, and stock data, incorporating features like progress bars and configuration file generation. The user also addressed bugs related to runtime errors in the reaction application, and published version updates. These modifications highlight the user's focus on improving data handling and the overall functionality of the retrosynthetic planning tool.
cheminformaticspythondockingneural-networksmonte-carlo-tree-search
MolecularAI/PaRoutes
Feb 2022 - Nov 2022
Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
Contributions:1 release, 8 commits, 1 PR in 9 months
cheminformaticsbenchmarkingchemistrydockingdrug-discovery
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