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Learning Superconductivity from Ordered and Disordered Material Structures Pin Chen

Neural Information Processing Systems

However, some critical aspects of it, such as the relationship between superconductivity and materials' chemical/structural features, still need to be understood. Recent successes of data-driven approaches in material science strongly inspire researchers to study this relationship with them, but a corresponding dataset is still lacking.




The Minimax Rate of HSIC Estimation for Translation-Invariant Kernels

Neural Information Processing Systems

Such embeddings induce the so-called maximum mean discrepancy (MMD; [Smola et al., 2007, Gretton et al., 2012]), which quantifies the discrepancy Many estimators for HSIC exist. The classical ones rely on U-statistics or V -statistics [Gretton et al., 2005, Quadrianto et al., 2009, Pfister et al., 2018] and are known to converge at a rate of Lower bounds for the related MMD are known [Tolstikhin et al., 2016], but the existing analysis considers radial kernels and relies on independent Gaussian distributions.




QuinNet: Efficiently Incorporating Quintuple Interactions into Geometric Deep Learning Force Fields

Neural Information Processing Systems

Currently, two mainstream GNN-based methods have been developed for constructing force fields: group theory-based methods and direction-based methods.