EXPERIENCE
Senior Software Engineer @ HITS gGmbH
Since 08/2019
- Participation in EU Centre of Excellence project Scalable Parallel Astrophysical Codes for Exascale (SPACE-CoE).
- Implementation of Random Acceleration Molecular Dynamics (RAMD) within GROMACS (C++)
- Implementation of Hyperspherical Variational Autoencoder (Spherinator)
- Implementation of Tools for Automated Characterisation of Oscillations (TACO) (Python and R)
- Design und implementation of a coarse grained collagen simulation program (C++20)
- Implementation of a container-based development environment
Software Engineer @ HITS gGmbH
08/2014 - 07/2019
- Implementation of Parallelized rotation and flipping INvariant Kohonen maps (PINK) (C++, CUDA)
- Implementation of Force Distribution Analysis (FDA) in GROMACS (C++)
- Implementation of algebraic multigrid methods in HiFlow3 (C++)
- Bonsai code extension War Of Galaxies for ESO Supernova
- Project-oriented support for scientific groups
- In-house training of modern software development techniques
- Implementation and support of continuous integration services
- Advisory service in high performance computing, C++, Docker, continuous integration and deployment, …
- Requirement analysis
Scientific Software Engineer @ AMS GmbH
12/2010 - 06/2014
- Implementation of a C++ library for automatic differentiation
- Implementation of moleculare structure fragmentation for the automated force field fitting
- Contract research and validation studies for the chemical and pharmaceutical industry
- Integration of third party software
- Validations studies to improve the accuracy of crystal structure prediction
Reseach assistent @ Ludwig-Maximilians-Universität München
04/2010 - 11/2010
- Implementation of sparse algebra routines using multi-core CPU and GPU architectures
Reseach assistent @ Eberhard-Karls-Universität Tübingen
03/2009 - 03/2010
- Development and implementation of ab-initio methods for high-accuracy calculations of large biochemical systems.
EDUCATION
02/2004 - 02/2009 PhD (summa cum laude)
Linear-scaling Møller-Plesset Perturbation Theory for the Calculation of Electron Correlation in Large Molecules
Institute of Physical and Theoretical Chemistry
University of Tübingen08/2003 - 02/2004 Diplom
Institute of Physical and Theoretical Chemistry
University of Tübingen
CERTIFICATES
- Encoder-Decoder Architecture (Google, 2023)
- Introduction to Generative AI (Google, 2023)
- Introduction to Large Language Models (Google, 2023)
- Jenkins Engineer (CloudBees, 2017)
- Embedded Smart Home (OpenHPI, 2016)
- Concurrency- and Multi-Threading in C++11/14 (Nicolai Josuttis, 2015)
- C++ für Fortgeschrittene (Peter Gottschling, 2013)
- High-Performance Computing with GPGPUs (Leibniz-RZ, 2010)
PUBLICATIONS
K. L. Polsterer, B. Doser, A. Fehlner and S. Trujillo-Gomez
Spherinator and HiPSter: Representation Learning for Unbiased Knowledge Discovery from Simulations
Astronomical Data Analysis Software and Systems XXXIII (2024).D. B. Kokh, B. Doser, S. Richter, F. Ormersbach, X. Cheng and R. C. Wade
A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories
J. Chem. Phys. 153, 125102 (2020).K. L. Posterer, F. Gieseke, C. Igel, B. Doser and N. Gianniotis
Parallelized rotation and flipping INvariant Kohonen maps (PINK) on GPUs
ESANN (2016).B. Doser, D. S. Lambrecht, J. Kussmann and C. Ochsenfeld
Linear-Scaling Atomic Orbital-Based Second-Order Møller-Plesset Perturbation Theory by Rigorous Integral Screening Criteria
J. Chem. Phys. 130, 064107 (2009).
TALKS
- Seminar: Machine Learning Workflow Orchestration
HITS gGmbH, 2024 in Heidelberg - Machine learning prototype for SPACE applications (Video)
SPACE CoE, May 2024 - Workshop: The New ISO Standard C++20
HITS gGmbH, 2022 in Heidelberg - Demo: Parallelized rotation and flipping INvariant Kohonen maps (PINK)
ADASS 2019 in Groningen, the Netherlands - Workshop: Dependency management
HITS gGmbH, 2019 in Heidelberg - Workshop: Continuous Integration and Deployment
HITS gGmbH, 2017 in Heidelberg - HiFlow3: Classification regarding new C++ techniques
EMCL-Klausurtagung, 2015 in Trier - Workshop: Modern Software Development with C++
HITS gGmbH, 2015 in Heidelberg - Assessment of a Variety of Dispersion-corrected Density Functional Theory Calculations Used in Molecular Crystal Structure Prediction
7th German Conference on Chemoinformatics, 2011 in Goslar
