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Polyatomic Complexes: A topologically-informed learning representation for atomistic systems
2024-09-23
· Rahul Khorana, Marcus Noack, Jin Qian
Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving …
DFT Z isomer pi-pi* wavelengthEquilibrium Reaction Energy (ev/atom)Log Solubility