# LLM-Driven Discovery of High-Entropy Catalysts via Retrieval-Augmented Generation

arXiv: https://arxiv.org/abs/2603.15712 · HTML: https://mlsanity.com/paper/2603.15712/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 9 of its 48 references that are in the map.
- First posted on arXiv 16 Mar 2026.

## Builds on (most cited first, 9 of 9)

- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [Retrieval-Augmented Generation for Knowledge-Intensive NLP Tasks](https://mlsanity.com/paper/2005.11401/) (2020)
- [Gemini 2.5: Pushing the Frontier with Advanced Reasoning, Multimodality, Long Context, and Next Generation Agentic Capabilities](https://mlsanity.com/paper/2507.06261/) (2025)
- [Sparks of Artificial General Intelligence: Early experiments with GPT-4](https://mlsanity.com/paper/2303.12712/) (2023)
- [SciBERT: A Pretrained Language Model for Scientific Text](https://mlsanity.com/paper/1903.10676/) (2019)
- [RAPTOR: Recursive Abstractive Processing for Tree-Organized Retrieval](https://mlsanity.com/paper/2401.18059/) (2024)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [Corrective Retrieval Augmented Generation](https://mlsanity.com/paper/2401.15884/) (2024)
- [The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4](https://mlsanity.com/paper/2311.07361/) (2023)

## Built on by (most cited first, 1 of 1)

- [Atoms to Processes: The Role of Artificial Intelligence and Machine Learning in Chemical Engineering](https://mlsanity.com/paper/2610.02014/) (2026)

## Abstract (arXiv)

CO2 reduction requires efficient catalysts, yet materials discovery remains bottlenecked by 10-20 year development cycles requiring deep domain expertise. This paper demonstrates how large language models can assist the catalyst discovery process by helping researchers explore chemical spaces and interpret results when augmented with retrieval-based grounding. We introduce a retrieval-augmented generation framework that enables GPT-4 to navigate chemical space by accessing a database of 50,000+ known materials, adapting general-purpose language understanding for high-throughput materials design. Our approach generated over 250 catalyst candidates with an 82% thermodynamic stability rate while addressing multi-objective constraints: 68% achieved <100/kg cost with metallic conductivity (band gap<0.1eV) and mechanical stability (B/G>1.75). The best-performing Fe0.2Co0.2Ni0.2Ir0.1Ru0.3 achieves 0.285V limiting potential (25% improvement over IrO2), while Cr0.2Fe0.2Co0.3Ni0.2Mo0.1 optimally balances performance-cost trade-offs at 18/kg. Volcano plot analysis confirms that 78% of LLM-generated catalysts cluster near the theoretical activity optimum, while our system achieves 200x computational efficiency compared to traditional high-throughput screening. By demonstrating that retrieval-augmented generation can ground AI creativity in physical constraints without sacrificing exploration, this work demonstrates an approach where natural language interfaces can streamline materials discovery workflows, enabling researchers to explore chemical spaces more efficiently while the LLM assists in result interpretation and hypothesis generation.