Agentic AI Engineer (Cheminformatics)

We have 30 years of expertise in designing and building custom software systems. We provide software development services focusing on complex high-load applications, AI and BI solutions, and mobile apps.

Project focused on building AI-powered decision support solutions for early-stage medicinal chemistry and small molecule research.

The goal is to improve hit triaging and scientific decision-making using agentic AI systems, LLMs, and scientific data sources. The platform will help scientists analyze compound data, access relevant knowledge, and support compound prioritization workflows.

The scope of work includes designing and implementing AI agents, developing prompts and agent skills, integrating agents with internal databases and APIs, building retrieval and memory capabilities, and creating conversational interfaces for scientific workflows.

The solution will be integrated with existing molecular design and data-driven decision-making platforms and may involve datasets containing up to 100K compounds.

Core Responsibilities

• Design and implement agentic AI systems, including agent workflows and orchestration
• Model data structures needed to support agentic pipelines (memory, state, retrieval, tool use)
• Build and iterate on prompts, skills, and agent definitions
• Integrate agents with APIs and databases
• Collaborate with the front-end engineer to integrate agent interactions into a chat interface

Required Experience

• Strong understanding of a variety of LLMs and their capabilities and agentic infrastructure
• Experience designing and integrating APIs for AI-powered systems
• Comfortable working across the stack — from prompt engineering to data layer to UI handoff

Nice to Have

• Hands-on experience with Amazon Bedrock
• Familiarity with multi-agent frameworks and patterns
• Experience with evaluation and observability for agentic systems
• Prior work integrating agents into conversational UIs
• Experience in chemistry, cheminformatics, or drug discovery domain
• Python

Our offer as your future employer

• Collaboration via a B2B contract with payments in USD or EUR, depending on your preference, or through a labor contract
• Flexible work schedule.
• Possibility to work remotely
• Opportunities for professional growth.
• A company laptop to ensure a comfortable and efficient work setup.​​​​​