Software Developer, Agentic AI — Intelligent Agents and Retrieval Systems for Computational Drug Discovery

The Opportunity

Can generative and agentic AI change how scientists design drugs at atomic resolution? This role takes on that question directly. The hire will build intelligent agents, retrieval-augmented generation (RAG) systems, and supporting tools that work alongside scientific software and ongoing machine learning research. The position sits within a newly launched initiative, and the hire will carry ideas from first prototype to production-scale deployment. The resulting systems will support active drug discovery programs, speed up researchers’ day-to-day work, and make ML model training both more efficient and higher in quality.

The client is a New York City–based research organization that uses advanced computational methods to study biologically and pharmaceutically important molecules in atomic detail. It applies that understanding to design highly selective, precisely targeted therapeutics.

The Research Environment

Work happens within an interdisciplinary team, and projects run the full arc from concept and prototyping through deployment at production scale. The organization pairs special-purpose computing hardware built to accelerate molecular dynamics simulation with high-performance commodity systems, machine learning, and other computational techniques. It applies these tools to drug discovery programs run both in-house and with outside collaborators.

What You’ll Do

• Investigate where generative and agentic AI can accelerate scientific research, from drug discovery problems to the everyday workflows of fellow researchers.
• Prototype intelligent agents, RAG systems, and tools that connect modern AI with scientific software and machine learning research.
• Architect AI-powered systems with production use in mind, taking each project from initial concept to full-scale operation.
• Deploy these systems in support of drug discovery work, with a clear aim of raising research productivity.
• Refine how ML models learn by building smarter data pipelines and feedback mechanisms that improve both model quality and training efficiency.
• Partner with colleagues across disciplines to fit new tools into the scientific work already underway.

What You Bring

Required

• A strong record of designing and building infrastructure, systems, and tools through Software Engineering, with Python as the preferred language
• Experience with, or genuine interest in, Artificial Intelligence, particularly Generative AI and Agentic AI
• Versatility, intellectual curiosity, and a sustained record of technical accomplishment. The client weighs these qualities more heavily than expertise in any specific area listed below.

Also Valued

• Familiarity with scientific fields, or a demonstrated drive to bring Software Engineering to bear on research questions
• Experience with Workflow Automation for complex, multi-step processes
• Experience with Code Generation

Paths Into This Role

Researchers whose doctoral or postdoctoral work relied heavily on building software will find natural overlap here. This includes people trained in Computer Science, Computational Biology, Computational Chemistry, Physics, or Applied Mathematics. Experience developing research tools, simulation codes, or ML pipelines maps directly onto this work. The client places more weight on curiosity and versatility than on prior expertise in any single domain.

Compensation & Total Rewards

The expected base salary range for this position runs from $250,000 to $800,000. The final figure reflects several factors, among them the nature and depth of a candidate’s experience and academic background. Variable compensation comes through sign-on and year-end bonuses. A generous benefits package also covers relocation and immigration assistance. The role follows a hybrid model: 3 days on-site, 2 days remote.

Joining StaffRight Associates

When you partner with StaffRight Associates in your search for your next role, you’re doing more than pursuing a job, you’re aligning yourself with a team of experts committed to placing top-tier talent in truly impactful positions. We take pride in fostering professional growth and connecting forward-thinking individuals with organizations that value innovation and excellence. We look forward to showcasing your expertise in a way that resonates with our clients and opens the door to meaningful opportunities.