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Principal Software Engineer - Computational Chemistry / Molecular Dynamics

Genesis Molecular AI is building a world-class software team to solve problems in drug discovery through machine learning, biophysical simulation, and computational chemistry. We are seeking a principal engineer with a deep background in computational chemistry, who is excited to help develop new medicines and play a critical role in building out our software platform.

You will

  • Build and maintain complex computational chemistry workflows for drug discovery

  • Provide technical and scientific insights to the head of engineering and head of computational chemistry on software architecture.

  • Work closely with computational chemists and CADD scientists to productionize new computational methods for molecular property prediction

  • Help scale our data infrastructure to handle billions of datapoints and hundreds of thousands of parallel QM and molecular dynamics jobs

  • Lead, mentor and coach engineers - both from chemistry and computer science backgrounds

You are

  • A deep thinker who reasons from first principles, balances attention to detail with architectural thinking, and has an investigational curiosity to find the root cause of a problem

  • Comfortable working across all levels of the software stack, building intuitive APIs and libraries for computational chemists

  • Experienced working in the fields of computational chemistry and drug discovery

  • Experienced writing production code and driving projects to completion

What we offer

  • The opportunity to work on high impact tools and products that are immediately deployed to accelerate the discovery of new medicines

  • Strong technical coworkers in AI, software, and chemistry, who all have a powerful mix of intellectual curiosity and humility. The team reads and discusses 1-2 machine learning or chemistry papers every week to stay on top of the field and inspire new ideas

  • Competitive salary and equity. Medical, dental, and vision insurance, and a 401(k) program

About Genesis Molecular AI

Genesis Molecular AI is pioneering foundation models for molecular AI to unlock a new era of drug design and development. The company’s generative and predictive AI platform, GEMS (Genesis Exploration of Molecular Space), integrates AI and physics into industry-leading models to generate and optimize drug molecules, including the breakthrough generative diffusion model Pearl for structure prediction. Genesis has raised over $300 million from leading AI, tech and life science-focused investors, signed multiple AI-focused research collaborations with major pharma partners, and is deploying GEMS to advance an internal therapeutics pipeline for a variety of high-impact targets. 

Genesis is headquartered in Burlingame, CA, with a fully integrated laboratory in San Diego. We are proud to be an inclusive workplace and an Equal Opportunity Employer.

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DATE POSTED
November 2, 2025
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