El Agente Forjador: Task-Driven Agent Generation for Quantum Simulation

AI for science promises to accelerate the discovery process. The advent of large language models (LLMs) and agentic workflows enables the expediting of a growing range of scientific tasks. However, most of the current generation of agentic systems depend on static, hand-curated toolsets that hinder adaptation to new domains and evolving libraries. We present El Agente Forjador, a multi-agent framework in which universal coding agents autonomously forge, validate, and reuse computational tools through a four-stage workflow of tool analysis, tool generation, task execution, and iterative solution evaluation. Evaluated across 24 tasks spanning quantum chemistry and quantum dynamics on five coding agent setups, we compare three operating modes: zero-shot generation of tools per task, reuse of a curriculum-built toolset, and direct problem-solving with the coding agents as the baseline. We find that our tool generation and reuse framework consistently improves accuracy over the baseline. We also show that reusing a toolset built by a stronger coding agent can reduce API cost and substantially raises the solution quality for weaker coding agents. Case studies further demonstrate that tools forged for different domains can be combined to solve hybrid tasks. Taken together, these results show that LLM-based agents can use their scientific knowledge and coding capabilities to autonomously build reusable scientific tools, pointing toward a paradigm in which agent capabilities are defined by the tasks they are designed to solve rather than by explicitly engineered implementations.

El Agente: An Autonomous Agent for Quantum Chemistry

Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.