A symmetry-aware padding method for crystal structure encoding improves reconstruction accuracy by 5.3% on proton conductor data and yields 63.5% more novel stable materials on the perov-5 dataset compared to baseline.
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A Padding Method for Enhanced Encoding of Inorganic Structures with Varying Chemical Compositions
A symmetry-aware padding method for crystal structure encoding improves reconstruction accuracy by 5.3% on proton conductor data and yields 63.5% more novel stable materials on the perov-5 dataset compared to baseline.