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Semi-supervised clustering techniques have emerged as valuable tools for leveraging prior information in the form of constraints to improve the quality of clustering outcomes. Despite the proliferation of such methods, the ability to…

Clustering explores meaningful patterns in the non-labeled data sets. Cluster Ensemble Selection (CES) is a new approach, which can combine individual clustering results for increasing the performance of the final results. Although CES can…

The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…

Despite multiple successful applications of high-throughput computational materials design from first principles, there is a number of factors that inhibit its future adoption. Of particular importance are limited ability to provide high…

We develop a numerical linked cluster expansion (NLCE) method that can be applied directly to inhomogeneous systems, for example Hamiltonians with disorder and dynamics initiated from inhomogeneous initial states. We demonstrate the method…

Equivariant atomistic machine learning models have largely been built on spherical-tensor representations, where explicit angular-momentum coupling introduces substantial complexity and systematic extensions beyond energies and forces…

Polynomial chaos expansions (PCE) are widely used in the framework of uncertainty quantification. However, when dealing with high dimensional complex problems, challenging issues need to be faced. For instance, high-order polynomials may be…

The domain of explainable AI is of interest in all Machine Learning fields, and it is all the more important in clustering, an unsupervised task whose result must be validated by a domain expert. We aim at finding a clustering that has high…

The growing complexity of safety-relevant systems causes an increasing effort for safety assurance. The reduction of development costs and time-to-market, while guaranteeing safe operation, is therefore a major challenge. In order to enable…

Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of…

Polynomial chaos expansion (PCE) is a classical and widely used surrogate modeling technique in physical simulation and uncertainty quantification. By taking a linear combination of a set of basis polynomials - orthonormal with respect to…

AI-enabled precision medicine promises a transformational improvement in healthcare outcomes by enabling data-driven personalized diagnosis, prognosis, and treatment. However, the well-known "curse of dimensionality" and the clustered…

Computer experiments with both qualitative and quantitative factors are widely used in many applications. Motivated by the emerging need of optimal configuration in the high-performance computing (HPC) system, this work proposes a…

Finite-temperature magnetism gives rise to many phenomena in alloy materials, such as magnetic phase transformations, short or medium range order in magnetic alloys, spin waves, critical phenomena, and the magnetocaloric effect. Lattice…

In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and…

The Atomic Cluster Expansion (ACE) provides a formally complete basis for the local atomic environment. ACE is not limited to representing energies as a function of atomic positions and chemical species, but can be generalized to vectorial…

Binary embedding of high-dimensional data requires long codes to preserve the discriminative power of the input space. Traditional binary coding methods often suffer from very high computation and storage costs in such a scenario. To…

The cluster expansion method is applied to electronic excitations and a set of effective cluster density of states (ECDOS) are defined, analogous to effective cluster interactions (ECI). The ECDOS are used to generate alloy thermodynamic…

Dirichlet process mixture (DPM) models are widely used for semiparametric Bayesian analysis in educational and behavioral research, yet specifying the concentration parameter remains a critical barrier. Default hyperpriors often impose…

Spectral clustering is a popular clustering method. It first maps data into the spectral embedding space and then uses Kmeans to find clusters. However, the two decoupled steps prohibit joint optimization for the optimal solution. In…