Alloy cluster expansions (CEs) provide an accurate and computationally efficient map** of
the potential energy surface of multi‐component systems that enables comprehensive …

Despite several reports on the surface phase transformations from a layered to a disordered
spinel and a rock-salt structure at the surface of the Ni-rich cathodes, the precise structures …

Maximum satisfiability (MaxSAT) is an optimization version of SAT that is solved by finding
an optimal truth assignment instead of just a satisfying one. In MaxSAT the objective function …

Weighted maximum satisfiability and (unweighted) partial maximum satisfiability (PMS) are
two significant generalizations of maximum satisfiability (MAX-SAT), and weighted partial …

Abstract Machine learning tools such as neural networks and Gaussian process regression
are increasingly being implemented in the development of atomistic potentials. Here, we …

The development of Mg batteries, which can potentially achieve higher energy densities
than Li-ion systems, is in need of cathodes that can reversibly intercalate Mg2+ and exhibit a …

Crystalline alloys and related mixed systems make up a large family of materials with high
tunability that have been proposed as the solution to a large number of energy-related …

We introduce ℓ 0 ℓ 2-norm regularization and hierarchy constraints into linear regression for
the construction of cluster expansions to describe configurational disorder in materials. The …

Motivated by dipolar-coupled artificial spin systems, we present a theoretical study of the
classical J 1-J 2-J 3 Ising antiferromagnet on the kagome lattice. We establish the ground …

This work demonstrates how first-principles statistical mechanics approaches within a
Bayesian framework can quantify and propagate uncertainties to downstream …