Scientific Software Engineer, AI Simulation

Role Description

Our team is seeking a Software Engineer to contribute to the development of computational chemistry tools, and bridge the gap from R&D prototypes to stable, well-tested, production-ready implementations.

As we continue to expand our portfolio of capabilities – spanning physics-based simulations, large-scale data and knowledge graphs, machine learning, and massively parallel computing – we require reliable and efficient software to drive it.

We are looking for an experienced engineer who can enhance our team’s work through the creation of clean software and collaboration with a team of computational chemists, physicists, AI experts, and software engineers. This should be founded in a good understanding of the technical challenges and scientific concepts in the drug discovery space, and deep experience building efficient and maintainable implementations of AI- and physics-based simulation software.

Key Responsibilities

• Maintain and extend existing scientific software packages, and drive the full lifecycle of new ones:
• Architect and implement cutting-edge scientific and ML software alongside subject matter experts
• Adopt current practices and ensure stability through testing
• Work closely with the Engineering Team to deploy these modules into the SandboxAQ’s simulation platform:
• Manage dependencies, containerize, and integrate software into CI/CD pipelines
• Integrate with the compute and data backends
• Define API endpoints and schemas
• Collaborate with the engineering team to build UI components
• Maintain and support production deployments of scientific software packages
• Foster a work culture of curiosity and kindness

Qualifications

• Bachelor's degree in a relevant scientific discipline (for example physics, chemistry, biology, or computer science)
• At least 5 years professional experience in software development, designing and developing well-maintained software systems and collaborating with domain experts to design solutions that meet their needs
• Strong Python proficiency including experience with numeric and performance libraries like Numpy
• Experience with ML libraries like PyTorch
• Experience with relevant development tools and environments (git, Unix/Linux, cloud-based platforms, containerization)
• Experience using LLM tools and coding harnessed to build quickly while producing understandable, secure, maintainable code that’s a strong foundation for long-term development
• Ability to rapidly write good quality code while not letting the perfect become the enemy of the good
• Ability to devise, communicate internally and own technical roadmaps, in a self-directed environment
• Desire to work in a fast-paced team with diverse professional experiences and viewpoints

Highly Desired Skills & Experience

• Experience developing software for scientific applications
• Familiarity with open source scientific and molecular libraries such as OpenMM, RDKit, Scikit-learn
• Experience with modern deep learning architectures
• Experience with the drug discovery and drug development processes

Benefits

• Comprehensive medical, dental, and vision coverage for employees and dependents with generous employer premium contributions
• Retirement savings with company matching
• Paid parental leave, and inclusive family-building benefits
• Flexible paid time off, company-wide seasonal breaks, and support for flexible work arrangements that enable sustainable performance
• Opportunities for continuous learning and growth through on-the-job development, cross-functional collaboration, and access to internal learning and development programs