AI Engineer - Agentic Chemistry

About the Role

DigiChem is reshaping how new chemicals are developed and brought to market. Join us if you want to enable the next generation of advanced chemistries powering everything from sustainable energy to AI.

Our Engineering team is building an AI-native system for chemical synthesis and manufacturing. At its core is an agentic reasoning layer that translates scientific intent into executable chemistry—integrating LLMs, chemical data, classical models, and physical execution systems. This AI layer is deeply embedded into an intuitive, production-grade platform used by real customers.

If you enjoy designing AI systems that reason, plan, and act in complex scientific domains, this role is for you.

The Job

In this role, you will lead the architecture and development of DigiChem’s AI reasoning stack for synthesis and process planning. Rather than focusing on standalone ML models, you will design agentic systems that use LLMs to reason over chemical knowledge, invoke tools, collaborate with chemists, and drive decisions in production.

You will partner closely with synthetic chemists and platform engineers to turn synthesis goals into reliable, auditable, and scalable AI-driven workflows.

• Design the end-to-end architecture for agentic synthesis and process planning systems
• Translate chemical synthesis objectives into structured reasoning workflows and tool interfaces
• Build LLM-driven agents that plan reactions, explore synthetic routes, and evaluate tradeoffs
• Integrate domain-specific tools (reaction predictors, retrosynthesis engines, property models, databases) into agent workflows
• Design data and context pipelines for molecules, reactions, procedures, and experimental feedback
• Establish rigorous system-level evaluation frameworks (correctness, robustness, uncertainty, traceability)
• Package agentic systems into reliable, production-grade services
• Evaluate and select open-source and commercial LLMs, tools, and chemistry software

You

• Professional experience building agentic AI systems in production
• Strong experience with LLM tool use, multi-step reasoning, RAG, and context design
• Solid foundation in chemistry or cheminformatics, with the ability to reason about reactions and synthesis workflows
• Comfortable working across abstraction layers: natural language ↔ structured chemistry ↔ software systems
• Proficient in Python and TypeScript
• Strong written communication skills, including design docs and evaluation reports

Nice to Have

• Prior work on retrosynthesis, forward reaction prediction, conditions, or yield estimation
• Experience integrating LLMs with symbolic systems, heuristics, or classical ML models
• Familiarity with ELN/LIMS systems, reaction normalization, and provenance tracking
• Experience designing evaluation frameworks for non-deterministic AI systems
• Publications, open-source contributions, or patents in AI for chemistry or related fields
• The secret word is chemistry

Our Benefits

• Medical, dental, and vision insurance
• 401k
• Paid parental leave
• Flexible out of office plan
• Hybrid work schedule
• Commuter benefits
• Latest tools and technologies to support your work

We are an equal opportunity employer and value diversity at our company. We do not discriminate on the basis of race, religion, color, national origin, gender, sexual orientation, age, marital status, veteran status, or disability status.

Even if you don't check every box, but see yourself contributing, please apply.