New Research Uncovers Key to AI Agent Modularity in Drug Discovery: What It Means for Your AI Workflows

A recent study explores how interchangeable components are in AI agentic systems, offering critical insights into building more robust and adaptable AI.

New research from van Weesep et al. delves into the modularity of LLM-based agentic systems for drug discovery, comparing different LLMs and agent types. The study highlights that while certain LLMs like Claude-3.5-Sonnet and GPT-4o outperform others, true modularity in AI agents remains complex, with performance highly dependent on specific tasks and models. This has significant implications for how we design and implement AI systems across various fields.

August 22, 2025

4 min read

New Research Uncovers Key to AI Agent Modularity in Drug Discovery: What It Means for Your AI Workflows

Why You Care

If you're building AI-powered workflows, whether for content generation, research, or complex problem-solving, you've likely grappled with how to make your systems more flexible and reliable. A new study, published on arXiv by Laura van Weesep and colleagues, offers crucial insights into the modularity of AI agentic systems, specifically in the context of drug discovery, but with broad implications for anyone working with AI.

What Actually Happened

The research, titled "Exploring Modularity of Agentic Systems for Drug Discovery," investigates how interchangeable different components of LLM-based agentic systems are. As the authors state in their abstract, they examined "whether parts of the system such as the LLM and type of agent are interchangeable, a topic that has received limited attention in drug discovery." The study focused on comparing the performance of various Large Language Models (LLMs) and two distinct agent types: tool-calling agents and code-generating agents.

Using an LLM-as-a-judge score to evaluate performance in orchestrating tools for chemistry and drug discovery, the study found that certain LLMs consistently outperformed others. According to the abstract, "Claude-3.5-Sonnet, Claude-3.7-Sonnet and GPT-4o outperform alternative language models such as Llama-3.1-8B, Llama-3.1-70B, GPT-3.5-Turbo, and Nova-Micro." Furthermore, the researchers confirmed a general trend: "code-generating agents outperform the tool-calling ones on average."

Why This Matters to You

This research has direct implications for how you approach building and optimizing your AI workflows. For content creators and podcasters using AI for scripting, research, or even automated voice generation, understanding which LLMs perform best for specific tasks can save significant time and improve output quality. If you're using an agentic system to, say, summarize research papers or generate episode outlines, knowing that Claude-3.5-Sonnet or GPT-4o might yield superior results compared to Llama-3.1 could guide your choice of underlying model.

Moreover, the distinction between tool-calling and code-generating agents is vital. If your AI agent needs to interact with external APIs, databases, or even generate custom scripts to achieve a goal – for example, fetching real-time data for a podcast segment or automating a complex video editing task – a code-generating agent is likely to be more effective. The study's finding that code-generating agents generally outperform tool-calling ones suggests that investing in systems capable of generating and executing code could unlock more complex and flexible AI applications for your creative work.

The Surprising Finding

While the study confirmed that code-generating agents generally perform better, it also revealed a essential nuance: "this is highly question- and model-dependent." This is a significant finding because it challenges the notion of a 'one-size-fits-all' approach in AI agent design. What works best for one type of query or task might not be optimal for another, even within the same domain.

Even more surprising, the research highlighted that "the impact of replacing system prompts is dependent on the question and model, underscoring that even in this particular domain one cannot just replace components of the system without re-engineering." This means that simply swapping out an LLM or tweaking a system prompt isn't a guarantee of improved performance. It suggests that true modularity – the ability to easily interchange components – is more complex than previously thought. For content creators, this implies that fine-tuning your AI system for specific tasks might require more than just a model swap; it could necessitate a deeper re-evaluation of the entire agentic architecture and its interaction with prompts.

What Happens Next

This research underscores a growing trend in AI creation: the move towards more specialized and finely tuned agentic systems. We can expect future AI tools and platforms to offer greater transparency and control over their underlying LLMs and agent types, allowing users to select components best suited for their specific needs. For developers, this means a continued focus on designing modular architectures that can adapt to different LLMs and agent types, even if true plug-and-play modularity remains a challenge.

For content creators and AI enthusiasts, the takeaway is clear: while capable LLMs like Claude-3.5-Sonnet and GPT-4o offer significant advantages, the real gains in AI performance will come from understanding the interplay between the LLM, the agent type, and the specific task at hand. Expect to see more research focusing on optimizing these complex interactions, leading to AI systems that are not just more capable, but also more intelligently designed for specific applications, moving beyond generic capabilities to truly tailored solutions for creative and professional workflows within the next 12-18 months.