Material Design
Material design aims to accelerate the discovery and development of new materials with desired properties, traditionally a slow and expensive process. Current research heavily utilizes large language models (LLMs) and other machine learning techniques, such as graph neural networks, Bayesian optimization, and generative models (e.g., diffusion models), to analyze existing data, generate novel material hypotheses, and optimize design parameters. This data-driven approach promises to significantly reduce the time and cost associated with materials discovery, impacting diverse fields from energy storage to biomedical engineering.
Papers
MolMiner: Transformer architecture for fragment-based autoregressive generation of molecular stories
Raul Ortega Ochoa, Tejs Vegge, Jes Frellsen
MatPilot: an LLM-enabled AI Materials Scientist under the Framework of Human-Machine Collaboration
Ziqi Ni, Yahao Li, Kaijia Hu, Kunyuan Han, Ming Xu, Xingyu Chen, Fengqi Liu, Yicong Ye, Shuxin Bai