Contrastive Learning of English Language and Crystal Graphs for Multimodal Representation of Materials Knowledge

Artificial intelligence (AI) is increasingly used for the inverse design of materials, such as crystals and molecules. Existing AI research on molecules has integrated chemical structures of molecules with textual knowledge to adapt to complex instructions. However, this approach has been unattainable for crystals due to data scarcity from the biased distribution of investigated crystals and the lack of semantic supervision in peer-reviewed literature. In this work, we introduce a contrastive language-crystals model (CLaC) pre-trained on a newly synthesized dataset of 126k crystal structure-text pairs. To demonstrate the advantage of using synthetic data to overcome data scarcity, we constructed a comparable dataset extracted from academic papers. We evaluate CLaC's generalization ability through various zero-shot cross-modal tasks and downstream applications. In experiments, CLaC achieves state-of-the-art zero-shot generalization performance in understanding crystal structures, surpassing latest large language models.

1.5 million materials narratives generated by chatbots

The advent of artificial intelligence (AI) has enabled a comprehensive exploration of materials for various applications. However, AI models often prioritize frequently encountered materials in the scientific literature, limiting the selection of suitable candidates based on inherent physical and chemical properties. To address this imbalance, we have generated a dataset of 1,494,017 natural language-material paragraphs based on combined OQMD, Materials Project, JARVIS, COD and AFLOW2 databases, which are dominated by ab initio calculations and tend to be much more evenly distributed on the periodic table. The generated text narratives were then polled and scored by both human experts and ChatGPT-4, based on three rubrics: technical accuracy, language and structure, and relevance and depth of content, showing similar scores but with human-scored depth of content being the most lagging. The merger of multi-modality data sources and large language model (LLM) holds immense potential for AI frameworks to help the exploration and discovery of solid-state materials for specific applications.

Can ChatGPT be used to generate scientific hypotheses?

We investigate whether large language models can perform the creative hypothesis generation that human researchers regularly do. While the error rate is high, generative AI seems to be able to effectively structure vast amounts of scientific knowledge and provide interesting and testable hypotheses. The future scientific enterprise may include synergistic efforts with a swarm of "hypothesis machines", challenged by automated experimentation and adversarial peer reviews.