Developed a Python API that facilitates the customization of computational chemistry pipelines running Amber (for molecular dynamics simulations) and TeraChem (for quantum mechanics computations) using modular components.
•Parallelized workloads by formulating a series of computations as nodes in a dependency graph.
•Used Argo Workflows on Kubernetes to orchestrate jobs in Docker containers.
•Yielded over 3x speedup on some workflows.
•Made computational chemistry tasks more robust to node errors or AWS spot instance termination.
Advanced molecule generation efforts.
•Designed a new interface and implemented 2 new molecule generation methods for manipulating and composing different combinations of substructures (fragments) when generating molecules.
•Integrated Unigen into a data pipeline that would automatically filter and use ML models to predict certain desired properties (e.g. ADMET).