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The concepts of Bayesian prediction, model comparison, and model selection have developed significantly over the last decade. As a result, the Bayesian community has witnessed a rapid growth in theoretical and applied contributions to building and selecting predictive models. Projection predictive inference in particular has shown promise to this end, finding application across a broad range of fields. It is less prone to over-fitting than na\"ive selection based purely on cross-validation or information criteria performance metrics, and has been known to out-perform other methods in terms of predictive performance. We survey the core concept and contemporary contributions to projection predictive inference, and present a safe, efficient, and modular workflow for prediction-oriented model selection therein. We also provide an interpretation of the projected posteriors achieved by projection predictive inference in terms of their limitations in causal settings.

The projection predictive variable selection is a decision-theoretically justified Bayesian variable selection approach achieving an outstanding trade-off between predictive performance and sparsity. Its projection problem is not easy to solve in general because it is based on the Kullback-Leibler divergence from a restricted posterior predictive distribution of the so-called reference model to the parameter-conditional predictive distribution of a candidate model. Previous work showed how this projection problem can be solved for response families employed in generalized linear models and how an approximate latent-space approach can be used for many other response families. Here, we present an exact projection method for all response families with discrete and finite support, called the augmented-data projection. A simulation study for an ordinal response family shows that the proposed method performs better than or similarly to the previously proposed approximate latent-space projection. The cost of the slightly better performance of the augmented-data projection is a substantial increase in runtime. Thus, in such cases, we recommend the latent projection in the early phase of a model-building workflow and the augmented-data projection for final results. The ordinal response family from our simulation study is supported by both projection methods, but we also include a real-world cancer subtyping example with a nominal response family, a case that is not supported by the latent projection., Comment: This preprint has not undergone peer review (when applicable) or any post-submission improvements or corrections. The Version of Record of this article is published in Computational Statistics, and is available online at https://doi.org/10.1007/s00180-024-01506-0

Research on charge-density-wave (CDW) ordered transition-metal dichalcogenides continues to unravel new states of quantum matter correlated to the intertwined lattice and electronic degrees of freedom. Here, we report an inelastic x-ray scattering investigation of the lattice dynamics of the canonical CDW compound $2H$-TaSe$_2$ complemented by angle-resolved photoemission spectroscopy. Our results rule out the central-peak scenario for the CDW transition in $2H$-TaSe$_2$ and provide evidence for a novel precursor phase above the CDW transition temperature $T_{CDW}$. The phase at temperatures between $T^{*}\,(= 128.7\,,\rm{K})$ and $T_{CDW}\,(= 121.3\,\rm{K})$ is characterized by a fully softened phonon mode and medium-range ordered ($\xi_{corr} = 100\,\rm{\mathring{A}}- 200\,\rm{\mathring{A}})$ static CDW domains. Only $T_{CDW}$ is detectable in our photoemission experiments. Thus, $2H$-TaSe$_2$ exhibits structural before electronic static order and emphasizes the important lattice contribution to CDW transitions.

Understanding the organizing principles of interacting electrons and the emergence of novel electronic phases is a central endeavor of condensed matter physics. Electronic nematicity, in which the discrete rotational symmetry in the electron fluid is broken while the translational one remains unaffected, is a prominent example of such a phase. It has proven ubiquitous in correlated electron systems, and is of prime importance to understand Fe-based superconductors. Here, we find that fluctuations of such broken symmetry are exceptionally strong over an extended temperature range above phase transitions in \bnap, the nickel homologue to the Fe-based systems. This provides evidence for a type of electronic nematicity, dynamical in nature, which exhibits an unprecedented coupling to the underlying crystal lattice. Fluctuations between degenerate nematic configurations cause a splitting of phonon lines, without lifting degeneracies nor breaking symmetries, akin to spin liquids in magnetic systems., Comment: Originally submitted version (references have been updated). The version to be published has been significantly revised and is available upon request to MLT

The phonon renormalization across the semiconductor-to-metal crossover in FeSi is investigated by inelastic neutron scattering combined with \textit{ab-initio} lattice dynamical calculations. A significant part of reciprocal space with a particular focus on the 110$-$001 scattering plane is mapped by the time-of-flight inelastic neutron scattering data taken below and above the crossover. Individual momentum values are investigated in more detail as a function of temperature. The data reveal that the anomalous phonon softening upon metallization is not exclusive to the high symmetry $R$ and $\Gamma$ points. Several other phonon modes around the $R$-point as well as the phonon modes at the $M$ and $X$ points of the Brillouin zone exhibit anomalous phonon softening with magnitudes comparable to that observed at the $R$-point. The momentum dependence of the phonon softening is reproduced by the lattice dynamical calculation based on the density functional perturbation theory. We discuss our findings with respect to the nature of the semiconductor-to-metal crossover in FeSi, for which different microscopic origins have been proposed, i.e., lattice thermal disorder and electronic correlation effects., Comment: 11 pages, 9 figures

We present a study of the soft transverse optic phonon mode in SnTe in comparison to the corresponding mode in PbTe using inelastic neutron scattering and ab-initio lattice dynamical calculations. In contrast to previous reports our calculations predict that the soft mode in SnTe features a strongly asymmetric spectral weight distribution qualitatively similar to that found in PbTe. Experimentally, we find that the overall width in energy of the phonon peaks is comparable in our neutron scattering spectra for SnTe and PbTe. We observe the well-known double-peak-like signature of the TO mode in PbTe even down to $T$ = 5 K questioning its proposed origin purely based on phonon-phonon scattering. The proximity to the incipient ferroelectric transition in PbTe likely plays an important role not included in current models.

Electron-phonon coupling, i.e., the scattering of lattice vibrations by electrons and vice versa, is ubiquitous in solids and can lead to emergent ground states such as superconductivity and charge-density wave order. Strong coupling of phonons to electrons near the Fermi surface, which reduces the phonon lifetimes and broadens the phonon peaks in scattering experiments, is often associated with Fermi surface nesting. Here, we show that strong phonon broadening can occur in the absence of both Fermi surface nesting and lattice anharmonicity, if electron-phonon coupling is strongly enhanced for specific values of electron-momentum, k. We use inelastic neutron scattering, soft x-ray angle-resolved photoemission spectroscopy measurements and ab-initio lattice dynamical and electronic band structure calculations to demonstrate this scenario in the highly anisotropic tetragonal electron-phonon superconductor YNi$_2$B$_2$C. This new scenario likely applies to a wide range of compounds.

We present a comprehensive investigation of the evolution of helimagnetic correlations in Mn$_{1-x}$Fe$_x$Si with increasing doping. By combining polarised neutron scattering and high resolution Neutron Spin Echo spectroscopy we investigate three samples with $x$=0.09, 0.11 and 0.14, i.e. with compositions on both sides of the concentration $x^* \sim 0.11$ where the helimagnetic Bragg peaks disappear and between $x^*$ and the quantum critical concentration $x_C \sim 0.17$, where $T_C$ vanishes. We find that the abrupt disappearance of the long range helical periodicity at $x^*$, does not affect the precursor fluctuating correlations. These build up with decreasing temperature in a similar way as for the parent compound MnSi. Also the dynamics bears strong similarities to MnSi. The analysis of our results indicates that frustration, possibly due to achiral RKKY interactions, increases with increasing Fe doping. We argue that this effect explains both the expansion of the precursor phase with increasing $x$ and the abrupt disappearance of long range helimagnetic periodicity at $x^*$.

We present a comprehensive small angle neutron scattering study of the doping dependence of the helimagnetic correlations in Mn$_{1-x}$Fe$_{x}$Si. The long-range helimagnetic order in Mn$_{1-x}$Fe$_x$Si is suppressed with increasing Fe content and disappears for $x$ $>$ $x^*$ $\approx$ 0.11, i.e. well before $x_C$ $\approx$ 0.17 where the transition temperature vanishes. For $x$ $>$ $x^*$, only finite isotropic helimagnetic correlations persist which bear similarities with the magnetic correlations found in the precursor phase of MnSi. Magnetic fields gradually suppress and partly align these short-ranged helimagnetic correlations along their direction through a complex magnetization process.

We present a comprehensive and systematic magnetization and ac susceptibility study of Mn$_{1-x}$Fe$_{x}$Si over an extensive range of ten Fe concentrations between $x$ = 0 - 0.32. With increasing Fe substitution, the critical temperature decreases but the magnetic phase diagrams remain qualitatively unaltered for $x$ $\leq$ $x^*$ $\approx$ 0.11 with clear boundaries between the helical, conical, and skyrmion lattice phase as well as an enhanced precursor phase. A notably different behavior sets in for $x$ $=$ 0.11, 0.13 and 0.14, where certain characteristics of helimagnetic correlations persist, but without clear phase boundaries. Although a qualitative change already sets in at $x^*$, the transition temperature and spontaneous magnetization vanish only at $x_C$ = 0.17 where also the average magnetic interactions change sign. Although the Curie-Weiss temperature reaches -12~K for $x$ = 0.32, no signature of long-range magnetic order is found down to the lowest temperature, indicating a possible significant role for quantum fluctuations in these systems.