4 papers
WEECFP-SuRGE: Wide Embedded Extended Connectivity Fingerprint with Substructure Rotary Graph-distance Encoding
Robert Epps
We introduce WEECFP, a parameter-free 1024-dimensional continuous molecular fingerprint that scatters each Morgan substructure across roughly thirty-two signed positions of a singl…
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…