4 papers
Born-Qualified: An Autonomous Framework for Deploying Advanced Energy and Electronic Materials
Steven R. Spurgeon, Milad Abolhasani, Frederick Baddour +28
Autonomous science is transforming how we discover materials and chemical systems for advanced energy technologies. However, many initially promising systems never reach deployment…
Understanding Structural Representation in Foundation Models for Polymers
Nathaniel H. Park, Eduardo Soares, Victor Y. Shirasuna +3
From the relative scarcity of training data to the lack of standardized benchmarks, the development of foundation models for polymers face significant and multi-faceted challenges.…
Agentic Mixture-of-Workflows for Multi-Modal Chemical Search
Tiffany J. Callahan, Nathaniel H. Park, Sara Capponi
The vast and complex materials design space demands innovative strategies to integrate multidisciplinary scientific knowledge and optimize materials discovery. While large language…
Leveraging Chemistry Foundation Models to Facilitate Structure Focused Retrieval Augmented Generation in Multi-Agent Workflows for Catalyst and Materials Design
Nathaniel H. Park, Tiffany J. Callahan, James L. Hedrick +2
Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-per…