Hannes Löffler
Machine Learning Researcher at AstraZeneca
Gothenburg, Sweden
Summary
👤
Senior🎓
Top SchoolHannes Löffler is a machine learning researcher and computational chemist with 11+ years building scientific software for drug discovery, from biomolecular simulation to cloud-based chemoinformatics services. As lead developer of the industrial-grade generative design platform REINVENT, he bridges generative AI chemistry and production-ready engineering to support projects across startups and big pharma. His background ranges from QM/MM and free-energy calculations to automation of docking, MD workflows and active learning, reflecting deep domain expertise and practical software delivery. Based in Gothenburg, he has a proven track record of translating academic simulation methods into robust commercial tools and bespoke APIs, and he often pairs algorithmic innovation with scalable web services. An understated strength is his ability to lead cross-disciplinary teams to productize complex models, turning advanced molecular science into usable discovery platforms.
11 years of coding experience
14 years of employment as a software developer
Matura, Matura, Matura, Matura at BORG VoldersPhD, Theoretical Chemistry, PhD, Theoretical Chemistry at Universität Innsbruck
Stackoverflow
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Github Skills (44)
drug-discovery10
reinforcement-learning10
chemistry10
cheminformatics10
transfer-learning10
molecular-simulation9
energy9
simulation9
scoring9
python9
sampling9
simulations9
rdkit9
ai9
generative-ai9
Programming languages (5)
Github contributions (5)
MolecularAI/REINVENT4
Oct 2023 - Apr 2025
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Contributions:8 releases, 12 reviews, 31 PRs in 1 year 5 months
aiastrazenecacheminformaticschemistrydeep-learning
halx/FESetup
Feb 2015 - Dec 2017
Contributions:225 commits, 5 pushes, 1 branch in 2 years 11 months
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