{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/from-tokens-to-materials-leveraging-language","title":"From Tokens to Materials: Leveraging Language Models for Scientific Discovery","arxiv_id":"2410.16165","date":"2024-10-21","proceeding":null,"authors":["Yuwei Wan","Tong Xie","Nan Wu","Wenjie Zhang","Chunyu Kit","Bram Hoex"],"abstract":"Exploring the predictive capabilities of language models in material science is an ongoing interest. This study investigates the application of language model embeddings to enhance material property prediction in materials science. By evaluating various contextual embedding methods and pre-trained models, including Bidirectional Encoder Representations from Transformers (BERT) and Generative Pre-trained Transformers (GPT), we demonstrate that domain-specific models, particularly MatBERT significantly outperform general-purpose models in extracting implicit knowledge from compound names and material properties. Our findings reveal that information-dense embeddings from the third layer of MatBERT, combined with a context-averaging approach, offer the most effective method for capturing material-property relationships from the scientific literature. We also identify a crucial \"tokenizer effect,\" highlighting the importance of specialized text processing techniques that preserve complete compound names while maintaining consistent token counts. These insights underscore the value of domain-specific training and tokenization in materials science applications and offer a promising pathway for accelerating the discovery and development of new materials through AI-driven approaches.","url_abs":"https://arxiv.org/abs/2410.16165v2","url_pdf":"https://arxiv.org/pdf/2410.16165v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"from-tokens-to-materials-leveraging-language","repo_url":"https://github.com/MasterAI-EAM/MatEmbedding","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":0,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":"language-modeling","task_name":"Language Modeling"},{"task_slug":"language-modelling","task_name":"Language Modelling"},{"task_slug":"property-prediction","task_name":"Property Prediction"},{"task_slug":"scientific-discovery","task_name":"scientific discovery"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}