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InjectingDomainKnowledgefromEmpirical InteratomicPotentialstoNeuralNetworksfor PredictingMaterialProperties
This limited range of interaction gives rise to the concept of an atomicenvironment. Theconsequence ofthislocality is that an infinite system can be modeled exactly using afinite periodic cell so long as asufficient number ofperiodic images surrounding itareexplicitly accounted for. It consists of configurations for elemental Ag and Au, as well as AgAu binary alloy. The dataset is generated using an activelearning strategy. This process is iterated multiple times.
Supplementary Contents
Theauthors T admits singularvalue( i, i, i)i2I forsomeI, with1= 0 1 .. , i :X!Rand i :Z!R, i.e.T i = i iandT i = i i. Moreo T operatoras: Th= X Figure 5: Estimated rbfkernelwith =.1and1000samples. Thentheestimatorpresented in Equation(4), satisfiesthatw.p.1 : kT(ˆh h0)k2 O r rs log (pn) n + r log ( 1/ ) n !