4 papers
WEECFP-SuRGE: A Position-Aware Substructure Encoding Method for Molecular Property Prediction
Robert Epps
Computational molecular property prediction requires representations that capture local chemistry, long-range interactions, and molecular topology. Conventional fingerprints provid…
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…
Universal Workflow Language and Software Enables Geometric Learning and FAIR Scientific Protocol Reporting
Robert W. Epps, Amanda A. Volk, Robert R. White +3
The modern technological landscape has trended towards increased precision and greater digitization of information. However, the methods used to record and communicate scientific p…
Modeling Multi-Step Scientific Processes with Graph Transformer Networks
Amanda A. Volk, Robert W. Epps, Jeffrey G. Ethier +1
This work presents the use of graph learning for the prediction of multi-step experimental outcomes for applications across experimental research, including material science, chemi…