# 14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon

arXiv: https://arxiv.org/abs/2306.06283 · HTML: https://mlsanity.com/paper/2306.06283/

## Key facts

- Cited by 86 papers in the map (data through 14 Oct 2026).
- Builds on 42 of its 158 references that are in the map.
- First posted on arXiv 9 Jun 2023.

## Builds on (most cited first, 30 of 42)

- [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)
- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [Exploring the Limits of Transfer Learning with a Unified Text-to-Text Transformer](https://mlsanity.com/paper/1910.10683/) (2019)
- [LoRA: Low-Rank Adaptation of Large Language Models](https://mlsanity.com/paper/2106.09685/) (2021)
- [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)
- [PaLM: Scaling Language Modeling with Pathways](https://mlsanity.com/paper/2204.02311/) (2022)
- [Efficient Estimation of Word Representations in Vector Space](https://mlsanity.com/paper/1301.3781/) (2013)
- [Large Language Models are Zero-Shot Reasoners](https://mlsanity.com/paper/2205.11916/) (2022)
- [Toolformer: Language Models Can Teach Themselves to Use Tools](https://mlsanity.com/paper/2302.04761/) (2023)
- [Robust Speech Recognition via Large-Scale Weak Supervision](https://mlsanity.com/paper/2212.04356/) (2022)
- [On the Opportunities and Risks of Foundation Models](https://mlsanity.com/paper/2108.07258/) (2021)
- [Training Compute-Optimal Large Language Models](https://mlsanity.com/paper/2203.15556/) (2022)
- [Sparks of Artificial General Intelligence: Early experiments with GPT-4](https://mlsanity.com/paper/2303.12712/) (2023)
- [Beyond the Imitation Game: Quantifying and extrapolating the capabilities of language models](https://mlsanity.com/paper/2206.04615/) (2022)
- [Know What You Don't Know: Unanswerable Questions for SQuAD](https://mlsanity.com/paper/1806.03822/) (2018)
- [HuggingGPT: Solving AI Tasks with ChatGPT and its Friends in Hugging Face](https://mlsanity.com/paper/2303.17580/) (2023)
- [Scaling Laws for Reward Model Overoptimization](https://mlsanity.com/paper/2210.10760/) (2022)
- [Galactica: A Large Language Model for Science](https://mlsanity.com/paper/2211.09085/) (2022)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [ChemCrow: Augmenting large-language models with chemistry tools](https://mlsanity.com/paper/2304.05376/) (2023)
- [Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction](https://mlsanity.com/paper/1811.02633/) (2018)
- [Translation between Molecules and Natural Language](https://mlsanity.com/paper/2204.11817/) (2022)
- [GPTs are GPTs: An Early Look at the Labor Market Impact Potential of Large Language Models](https://mlsanity.com/paper/2303.10130/) (2023)
- [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)
- [LIFT: Language-Interfaced Fine-Tuning for Non-Language Machine Learning Tasks](https://mlsanity.com/paper/2206.06565/) (2022)
- [Emergent autonomous scientific research capabilities of large language models](https://mlsanity.com/paper/2304.05332/) (2023)
- [AugGPT: Leveraging ChatGPT for Text Data Augmentation](https://mlsanity.com/paper/2302.13007/) (2023)

## Built on by (most cited first, 30 of 86)

- [Towards Scientific Intelligence: A Survey of LLM-based Scientific Agents](https://mlsanity.com/paper/2503.24047/) (2025)
- [Evolutionary Computation in the Era of Large Language Model: Survey and Roadmap](https://mlsanity.com/paper/2401.10034/) (2024)
- [Instruction Backdoor Attacks Against Customized LLMs](https://mlsanity.com/paper/2402.09179/) (2024)
- [HoneyComb: A Flexible LLM-Based Agent System for Materials Science](https://mlsanity.com/paper/2409.00135/) (2024)
- [A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?](https://mlsanity.com/paper/2402.05015/) (2024)
- [SciFIBench: Benchmarking Large Multimodal Models for Scientific Figure Interpretation](https://mlsanity.com/paper/2405.08807/) (2024)
- [Are LLMs Ready for Real-World Materials Discovery?](https://mlsanity.com/paper/2402.05200/) (2024)
- [AtomAgents: Alloy design and discovery through physics-aware multi-modal multi-agent artificial intelligence](https://mlsanity.com/paper/2407.10022/) (2024)
- [Are large language models superhuman chemists?](https://mlsanity.com/paper/2404.01475/) (2024)
- [Probing the limitations of multimodal language models for chemistry and materials research](https://mlsanity.com/paper/2411.16955/) (2024)
- [Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning](https://mlsanity.com/paper/2410.04223/) (2024)
- [Materials science in the era of large language models: a perspective](https://mlsanity.com/paper/2403.06949/) (2024)
- [MDCrow: Automating Molecular Dynamics Workflows with Large Language Models](https://mlsanity.com/paper/2502.09565/) (2025)
- [ChatGPT as Research Scientist: Probing GPT's Capabilities as a Research Librarian, Research Ethicist, Data Generator and Data Predictor](https://mlsanity.com/paper/2406.14765/) (2024)
- [When Large Language Models Meet Evolutionary Algorithms: Potential Enhancements and Challenges](https://mlsanity.com/paper/2401.10510/) (2024)
- [ChatMOF: An Autonomous AI System for Predicting and Generating Metal-Organic Frameworks](https://mlsanity.com/paper/2308.01423/) (2023)
- [Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Survey](https://mlsanity.com/paper/2403.01528/) (2024)
- [Large Language Models as Software Components: A Taxonomy for LLM-Integrated Applications](https://mlsanity.com/paper/2406.10300/) (2024)
- [ChIRAAG: ChatGPT Informed Rapid and Automated Assertion Generation](https://mlsanity.com/paper/2402.00093/) (2024)
- [An Interdisciplinary Outlook on Large Language Models for Scientific Research](https://mlsanity.com/paper/2311.04929/) (2023)
- [Assessing Large Language Models in Mechanical Engineering Education: A Study on Mechanics-Focused Conceptual Understanding](https://mlsanity.com/paper/2401.12983/) (2024)
- [MatSciBench: Benchmarking the Reasoning Ability of Large Language Models in Materials Science](https://mlsanity.com/paper/2510.12171/) (2025)
- [PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes](https://mlsanity.com/paper/2406.13193/) (2024)
- [Transformers and Large Language Models for Chemistry and Drug Discovery](https://mlsanity.com/paper/2310.06083/) (2023)
- [Large language models as uncertainty-calibrated optimizers for experimental discovery](https://mlsanity.com/paper/2504.06265/) (2025)
- [Zephyrus: An Agentic Framework for Weather Science](https://mlsanity.com/paper/2510.04017/) (2025)
- [Generative AI and Process Systems Engineering: The Next Frontier](https://mlsanity.com/paper/2402.10977/) (2024)
- [Evaluating the Performance and Robustness of LLMs in Materials Science Q&A and Property Predictions](https://mlsanity.com/paper/2409.14572/) (2024)
- [34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery](https://mlsanity.com/paper/2505.03049/) (2025)
- [ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models](https://mlsanity.com/paper/2505.12534/) (2025)

## Abstract (arXiv)

Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines.