Matthew Swain
Research Engineer at D. E. Shaw Research
New York, New York, United States
Summary
👤
Senior🎓
Top SchoolMatthew Swain is a research engineer with 14 years of software development experience focused on drug discovery and cheminformatics, currently building research tools at D. E. Shaw Research in New York. He combines deep domain knowledge—having led chemistry-aware search, large chemical database management, and biological sequence systems at Vernalis—with strong hands-on skills in Python, C++, JavaScript, and web stacks like Flask, PostgreSQL, Elasticsearch and React. An active open-source contributor, he has improved foundational chemistry toolkits such as RDKit and Open Babel and added deterministic behavior to scikit-image algorithms, demonstrating attention to robustness and reproducibility. Comfortable across research and production settings, he also brings DevOps experience deploying containerized CI pipelines and integrating both open-source and commercial cheminformatics tools. Less obvious: his background in physics (Imperial College and PhD work at Cambridge) underpins a methodical, algorithmic approach to solving complex scientific software problems.
14 years of coding experience
7 years of employment as a software developer
MSci, Physics, MSci, Physics at Imperial College LondonDoctor of Philosophy - PhD (Unfinished), Physics, Doctor of Philosophy - PhD (Unfinished), Physics at University of Cambridge
Stackoverflow
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Github Skills (33)
json10
c-language10
package-management10
python10
image-processing10
rdkit10
scikit-image10
numpy10
ruby10
homebrew10
chemistry10
cheminformatics10
cython10
software-packaging10
cprogramming-language10
Programming languages (16)
Github contributions (5)
openbabel/openbabel
Mar 2013 - Mar 2019
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Role in this project:
Back-end Developer
Back-end DeveloperContributions:72 commits, 9 PRs, 31 comments in 6 years 1 month
Contributions summary:Matthew primarily contributed to the Open Babel project by adding and modifying code related to the ChemDoodle and PubChem JSON formats. These changes included the addition of a custom writer and various updates to handle stereo information and bond styles, and improve the readability and functionality of the JSON formats. The user also made bug fixes and improvements to other file formats and to the underlying Open Babel library code itself, such as adding functionality to calculate Lewis acid/base vacancies.
chemical-datacheminformaticsbabelchemistrytoolbox
rdkit/rdkit
Jul 2014 - Jun 2021
The official sources for the RDKit library
Role in this project:Back-end Developer
Back-end DeveloperContributions:29 commits, 20 PRs, 31 comments in 7 years
Contributions summary:Matthew primarily focused on improving the RDKit library's code quality and compatibility. Their contributions included fixing compilation issues related to include order, updating code to use modern C++ features, and addressing issues with the handling of unsigned integers. They also fixed tests and enhanced the handling of specific file formats like CXSMILES and Trajectory files. This work ensured the library's stability and compatibility across different compilers and environments.
cheminformaticsrdkitpythonc-plus-plussources
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