Accelerating vacancy diffusion calculations by a DFT informed modified gaussian process regression method: A case study of austenitic 316 stainless steel

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Nature, Published online: 26 February 2026; doi:10.1038/d41586-026-00542-8

Like the N-convex algorithm, this algorithm attempts to find a set of candidates whose centroid is close to . The key difference is that instead of taking unique candidates, we allow candidates to populate the set multiple times. The result is that the weight of each candidate is simply given by its frequency in the list, which we can then index by random selection:

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Emil Michael