# ChatMOF: An Autonomous AI System for Predicting and Generating Metal-Organic Frameworks

arXiv: https://arxiv.org/abs/2308.01423 · HTML: https://mlsanity.com/paper/2308.01423/

## Key facts

- Cited by 17 papers in the map (data through 14 Oct 2026).
- Builds on 19 of its 72 references that are in the map.
- First posted on arXiv 1 Aug 2023.

## Builds on (most cited first, 19 of 19)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Language Models are Few-Shot Learners](https://mlsanity.com/paper/2005.14165/) (2020)
- [LLaMA: Open and Efficient Foundation Language Models](https://mlsanity.com/paper/2302.13971/) (2023)
- [Chain-of-Thought Prompting Elicits Reasoning in Large Language Models](https://mlsanity.com/paper/2201.11903/) (2022)
- [ReAct: Synergizing Reasoning and Acting in Language Models](https://mlsanity.com/paper/2210.03629/) (2022)
- [Measuring Massive Multitask Language Understanding](https://mlsanity.com/paper/2009.03300/) (2020)
- [On the Opportunities and Risks of Foundation Models](https://mlsanity.com/paper/2108.07258/) (2021)
- [Tree of Thoughts: Deliberate Problem Solving with Large Language Models](https://mlsanity.com/paper/2305.10601/) (2023)
- [Sparks of Artificial General Intelligence: Early experiments with GPT-4](https://mlsanity.com/paper/2303.12712/) (2023)
- [Pre-train, Prompt, and Predict: A Systematic Survey of Prompting Methods in Natural Language Processing](https://mlsanity.com/paper/2107.13586/) (2021)
- [HuggingGPT: Solving AI Tasks with ChatGPT and its Friends in Hugging Face](https://mlsanity.com/paper/2303.17580/) (2023)
- [Galactica: A Large Language Model for Science](https://mlsanity.com/paper/2211.09085/) (2022)
- [Aligning AI With Shared Human Values](https://mlsanity.com/paper/2008.02275/) (2020)
- [ChemCrow: Augmenting large-language models with chemistry tools](https://mlsanity.com/paper/2304.05376/) (2023)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [MRKL Systems: A modular, neuro-symbolic architecture that combines large language models, external knowledge sources and discrete reasoning](https://mlsanity.com/paper/2205.00445/) (2022)
- [14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon](https://mlsanity.com/paper/2306.06283/) (2023)
- [Structured information extraction from complex scientific text with fine-tuned large language models](https://mlsanity.com/paper/2212.05238/) (2022)
- [ChatGPT Chemistry Assistant for Text Mining and Prediction of MOF Synthesis](https://mlsanity.com/paper/2306.11296/) (2023)

## Built on by (most cited first, 17 of 17)

- [A Survey on Large Language Model based Autonomous Agents](https://mlsanity.com/paper/2308.11432/) (2023)
- [The Rise and Potential of Large Language Model Based Agents: A Survey](https://mlsanity.com/paper/2309.07864/) (2023)
- [The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4](https://mlsanity.com/paper/2311.07361/) (2023)
- [A Review of Large Language Models and Autonomous Agents in Chemistry](https://mlsanity.com/paper/2407.01603/) (2024)
- [Agentic AI for Scientific Discovery: A Survey of Progress, Challenges, and Future Directions](https://mlsanity.com/paper/2503.08979/) (2025)
- [From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discovery](https://mlsanity.com/paper/2508.14111/) (2025)
- [Igniting Language Intelligence: The Hitchhiker's Guide From Chain-of-Thought Reasoning to Language Agents](https://mlsanity.com/paper/2311.11797/) (2023)
- [Computational Experiments Meet Large Language Model Based Agents: A Survey and Perspective](https://mlsanity.com/paper/2402.00262/) (2024)
- [Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientists](https://mlsanity.com/paper/2506.05616/) (2025)
- [Autonomous Research Agents: A Survey of AI Scientists and the Verification Gap](https://mlsanity.com/paper/2608.05179/) (2026)
- [JoyAgent-JDGenie: Technical Report on the GAIA](https://mlsanity.com/paper/2510.00510/) (2025)
- [Image and Data Mining in Reticular Chemistry Using GPT-4V](https://mlsanity.com/paper/2312.05468/) (2023)
- [GPT vs Human for Scientific Reviews: A Dual Source Review on Applications of ChatGPT in Science](https://mlsanity.com/paper/2312.03769/) (2023)
- [MotiveBench: How Far Are We From Human-Like Motivational Reasoning in Large Language Models?](https://mlsanity.com/paper/2506.13065/) (2025)
- [Chain-of-Trigger: An Agentic Backdoor that Paradoxically Enhances Agentic Robustness](https://mlsanity.com/paper/2510.08238/) (2025)
- [Leveraging Large Language Model for Automatic Evolving of Industrial Data-Centric R&D Cycle](https://mlsanity.com/paper/2310.11249/) (2023)
- [MaTableGPT: GPT-based Table Data Extractor from Materials Science Literature](https://mlsanity.com/paper/2406.05431/) (2024)

## Abstract (arXiv)

ChatMOF is an autonomous Artificial Intelligence (AI) system that is built to predict and generate metal-organic frameworks (MOFs). By leveraging a large-scale language model (GPT-4 and GPT-3.5-turbo), ChatMOF extracts key details from textual inputs and delivers appropriate responses, thus eliminating the necessity for rigid structured queries. The system is comprised of three core components (i.e. an agent, a toolkit, and an evaluator) and it forms a robust pipeline that manages a variety of tasks, including data retrieval, property prediction, and structure generations. The study further explores the merits and constraints of using large language models (LLMs) AI system in material sciences using and showcases its transformative potential for future advancements.