Polyatomic Complexes: A topologically-informed learning representation for atomistic systems
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 that our representation satisfies all structural, geometric, efficiency, and generalizability constraints. Afterward, we provide a general algorithm to encode any atomistic system. Finally, we report performance comparable to state-of-the-art methods on numerous tasks. We open-source all code and datasets. The code and data are available at https://github.com/rahulkhorana/PolyatomicComplexes.
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DFT Z isomer pi-pi* wavelengthEquilibrium Reaction Energy (ev/atom)Log SolubilityMethods 이 논문이 사용한 방법론
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