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We describe a provably complete algorithm for the generation of a tight, possibly exact superset of all combinatorially distinct simple n-facet polytopes in R^d, along with their graphs, f-vectors, and face lattices. The technique applies…
Protein structure prediction can be shown to be an NP-hard problem; the number of conformations grows exponentially with the number of residues. The native conformations of proteins occupy a very small subset of these, hence an exploratory,…
Coalition formation is a fundamental type of interaction that involves the creation of coherent groupings of distinct, autonomous, agents in order to efficiently achieve their individual or collective goals. Forming effective coalitions is…
An algorithm is developed for efficiently constructing the Lorentz covariant effective three-point vertices of the decay of a particle into two daughter particles in which all the masses and spins of the three particles can be arbitrary.…
Existing decision-theoretic reasoning frameworks such as decision networks use simple data structures and processes. However, decisions are often made based on complex data structures, such as social networks and protein sequences, and rich…
Variational quantum algorithms, inspired by neural networks, have become a novel approach in quantum computing. However, designing efficient parameterized quantum circuits remains a challenge. Quantum architecture search tackles this by…
Since upcoming telescopes will observe thousands of strong lensing systems, creating fully-automated analysis pipelines for these images becomes increasingly important. In this work, we make a step towards that direction by developing the…
A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…
A novel Genetic Algorithm is described that is suitable for determining the global minimum energy configurations of crystal structures and which can also be used as a polymorph search technique. This algorithm requires no prior assumptions…
In this paper we give a fast algorithm to generate all partitions of a positive integer $n$. Integer partitions may be encoded as either ascending or descending compositions for the purposes of systematic generation. It is known that the…
Architected materials possessing physico-chemical properties adaptable to disparate environmental conditions embody a disruptive new domain of materials science. Fueled by advances in digital design and fabrication, materials shaped into…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
This note provides new methods for constructing quadratic nonresidues in finite fields of characteristic p. It will be shown that there is an effective deterministic polynomial time algorithm for constructing quadratic nonresidues in finite…
Crystal structure prediction (CSP) for inorganic materials is one of the central and most challenging problems in materials science and computational chemistry. This problem can be formulated as a global optimization problem in which global…
Detecting structures at the particle scale within plastically deformed crystalline materials allows a better understanding of the occurring phenomena. While previous approaches mostly relied on applying hand-chosen criteria on different…
In this paper we present the first known deterministic algorithm for the construction of multiple rank-1 lattices for the approximation of periodic functions of many variables. The algorithm works by converting a potentially large…
We introduce a new approach to constructing derived deformation groupoids, by considering them as parameter spaces for strong homotopy bialgebras. This allows them to be constructed for all classical deformation problems, such as…
We present a systematic method for constructing lattice QCD operators for systems of an arbitrary number of particles with arbitrary momentum, spin, and internal quantum numbers. Explicit constructions are provided for one-, two-, three-,…
A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one to reproduce the essential characteristics (e.g. chemical…