HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data

no code implementations • 30 Nov 2020 • Sutanay Choudhury, Jenna A. Bilbrey, Logan Ward, Sotiris S. Xantheas, Ian Foster, Joseph P. Heindel, Ben Blaiszik, Marcus E. Schwarting

Intermolecular and long-range interactions are central to phenomena as diverse as gene regulation, topological states of quantum materials, electrolyte transport in batteries, and the universal solvation properties of water.

BIG-bench Machine Learning