Raimondas Galvelis
Principal AI Engineer at AstraZeneca
Barcelona, Catalonia, Spain
Summary
🤩
Rockstar🎓
Top SchoolRaimondas Galvelis is a Principal AI Engineer based in Barcelona with 15 years of experience applying computational chemistry and machine learning to real-world problems. He holds a PhD in Computational Chemistry from UCL and has moved between academic research (RIKEN, UPF) and industry roles, most recently leading AI efforts at AstraZeneca after seven years at Acellera. Raimondas blends deep scientific rigor with production engineering—he’s ported significant modules of the widely used psi4 quantum chemistry code to Windows, demonstrating low-level C++/Python interoperability and cross-platform build expertise. Comfortable across research, systems administration, and ML deployment, he focuses on turning complex physical models into scalable, maintainable software. Colleagues would note his rare combination of domain knowledge in electronic-structure methods and hands-on automation skills that accelerate both research and drug discovery engineering.
15 years of coding experience
11 years of employment as a software developer
Bachelor's degree Chemistry, Bachelor's degree Chemistry at Vilniaus universitetas / Vilnius UniversityUniversity College London
Github Skills (9)
windows10
quantum-chemistry10
c-language10
computational-chemistry10
cprogramming-language10
openmp9
c117
c177
cmake6
Programming languages (8)
Github contributions (5)
psi4/psi4
Jul 2018 - May 2019
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Role in this project:
Back-end Developer & Automation Engineer
Back-end Developer & Automation EngineerContributions:209 commits, 76 PRs, 240 comments in 10 months
Contributions summary:Raimondas's contributions primarily involved porting various components of the `psi4/psi4` quantum chemistry package to the Windows operating system. This involved modifying source code across multiple modules including: `psimrcc`, `ccdensity`, `ccenergy`, `cceom`, `ccresponse`, `cctriples`, `libfock`, `dcft`, `detci`, `fisapt`, `libdpd`, `libsapt_solver`, `libscp_solver`, `mcscf`, `lib3index`, `libpsio`, and `libmints`. Furthermore, the user replaced `<string.h>` with `<cstring>` and made other code modifications to ensure compatibility with the Windows build environment.
physicschemistrypythonquantum-computingelectronic-structure
raimis/plumed-pybias
Feb 2017 - Dec 2017
Contributions:61 commits, 304 pushes, 9 branches in 10 months
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