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Local invertibility and sensitivity of atomic structure-feature mappings

Michele Ceriotti, Sergey Pozdnyakov

Background: The increasingly common applications of machine-learning schemes to atomic-scale simulations have triggered efforts to better understand the mathematical properties of the mapping between the Cartesian coordinates of the atoms and the variety o ...

2021

Optimal radial basis for density-based atomic representations

Michele Ceriotti, Sergey Pozdnyakov, Jigyasa Nigam, Félix Benedito Clément Musil, Alexander Jan Goscinski

The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular representations ...

2021

Measuring compartmental T-2-orientational dependence in human brain white matter using a tiltable RF coil and diffusion-T-2 correlation MRI

Muhamed Barakovic

The anisotropy of brain white matter microstructure manifests itself in orientational-dependence of various MRI contrasts, and can result in significant quantification biases if ignored. Understanding the origins of this orientation-dependence could enhanc ...

2021

A Chiral Naphthyridine Diimine Ligand Enables Nickel‐Catalyzed Asymmetric Alkylidenecyclopropanations

Nicolai Cramer, Elena Braconi

A novel class of chiral naphthyridine diimine ligands (NDI*) readily accessible from C2‐symmetric 2,6‐di‐(1‐arylethyl)anilines is described. The utility of these ligands, particularly one with fluorinated aryl side arms, is demonstrated by a reductive Ni‐c ...

Wiley-VCH Verlag GmbH2020

Haldane Gap of the Three-Box Symmetric SU(3) Chain

Frédéric Mila, Pierre Marcel Nataf, Samuel Gozel

Motivated by the recent generalization of the Haldane conjecture to SU(3) chains [Lajko et al., Nucl. Phys. B924, 508 (2017)] according to which a Haldane gap should be present for symmetric representations if the number of boxes in the Young diagram is a ...

2020

Generalization of the Haldane conjecture to SU(n) chains

Frédéric Mila, Miklos Lajko

Recently, SU(3) chains in the symmetric and self-conjugate representations have been studied using field theory techniques. For certain representations, namely rank-psymmetric ones with pnot a multiple of 3, it was argued that the ground state exhibits gap ...

2020

Recursive evaluation and iterative contraction of N-body equivariant features

Michele Ceriotti, Sergey Pozdnyakov, Jigyasa Nigam

Mapping an atomistic configuration to a symmetrized N-point correlation of a field associated with the atomic positions (e.g., an atomic density) has emerged as an elegant and effective solution to represent structures as the input of machine-learning algo ...

2020

From Trees to Barcodes and Back Again: Theoretical and Statistical Perspectives

Kathryn Hess Bellwald, Lida Kanari, Adélie Eliane Garin

Methods of topological data analysis have been successfully applied in a wide range of fields to provide useful summaries of the structure of complex data sets in terms of topological descriptors, such as persistence diagrams. While there are many powerful ...

2020

Asymptotic freedom, Haldane gap and edge states of SU(N) spin chains

Samuel Gozel

In this thesis we study various one-dimensional quantum spin systems with SU(2) and SU(N) symmetry. We investigate the short-distance behavior of the SU(2) Heisenberg model in the limit of large spin and show that there exists an extended regime where pert ...

EPFL2020

Linear Flavour-Wave Theory of SU(N) Lattice Models with Arbitrary Irreducible Representations

Francisco Hyunkyu Kim

This thesis explores various approaches of studying the long-range colour order of antiferromagnetic SU(N) Heisenberg models with the linear flavour-wave theory (LFWT). The LFWT is an extension of the well-known SU(2) spin-wave theory to SU(N), and this se ...

EPFL2019

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Measuring compartmental T-2-orientational dependence in human brain white matter using a tiltable RF coil and diffusion-T-2 correlation MRI

Muhamed Barakovic

2021