CompChem Software Engineer@SES; PhD in Quantum Chemistry/Quantum Computing
- A quantum chemist by training, PhD alumnus of https://evangelistalab.org.
- Ex-scientific developer at Schrodinger, contributed to Schrödinger’s suites for computer-aided drug discovery and drug formulation design; software products I've worked on: Crystal Structure Prediction (main contributor that wrote the first...
Scientific developer postdoc in Desmond Team, developing workflows for computer-aided drug discovery and drug development:
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Main contributor of Crystal Structure Prediction (CSP) product: developed the first end-to-end massively distributed CSP workflow pipelines using Apache Beam infrastructure, contributed to many challenging parts of the code base, refactored prototype CSP code into well-documented, tested and reusable production-ready modules, profiled and optimized workflow performance to improve its accuracy and efficiency.
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Served as engineering subject matter expert for CSP software, translating complex feature requests into actionable JIRA tickets. Efficiently resolved technical issues under tight production deadlines while providing innovative solutions that improved system performance and challenged existing standards.
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Contributed new features, optimized performance, improved test coverage and speed (unit tests, system tests, integration tests) for FEP+, Absolute-binding FEP, FEP Solubility, FEP residue scan workflows.
Contributed to two open-source C++/python libraries for scientific computations in quantum chemistry: Qforte (quantum computing for quantum chemistry), Forte (Psi4 plugin program for multireference quantum chemical methods for molecules, as published in J. Chem. Phys. 2024):
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Implemented and benchmarked state-of-art quantum algorithms for digital quantum chemical simulation (including VQE, ADAPT-VQE, QITE, phase estimation) in Python.
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Collaborated in the development and optimization of C++ backend for efficient emulations of quantum circuits using OpenMP pragma directives. Developed Python bindings for C++ codes using pybind11, enabling efficient computations using numerically-expensive quantum chemical methods.
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Managed version control of project codebases on GitHub, wrote detailed documentation and user-friendly Jupyter-notebook tutorials for the libraries' APIs.
