Interpreting random forest models using a feature contribution method

Model interpretation is one of the key aspects of the model evaluation process. The explanation of the relationship between model variables and outputs is easy for statistical models, such as linear regressions, thanks to the availability of model parameters and their statistical significance. For “black box” models, such as random forest, this information is hidden inside the model structure. This work presents an approach for computing feature contributions for random forest classification models. It allows for the determination of the influence of each variable on the model prediction for an individual instance. Interpretation of feature contributions for two UCI benchmark datasets shows the potential of the proposed methodology. The robustness of results is demonstrated through an extensive analysis of feature contributions calculated for a large number of generated random forest models

Experimental and theoretical electronic structure of EuRh2As2

The Fermi surfaces (FS's) and band dispersions of EuRh2As2 have been investigated using angle-resolved photoemission spectroscopy. The results in the high-temperature paramagnetic state are in good agreement with the full potential linearized augmented plane wave calculations, especially in the context of the shape of the two-dimensional FS's and band dispersion around the Gamma (0,0) and X (pi,pi) points. Interesting changes in band folding are predicted by the theoretical calculations below the magnetic transition temperature Tn=47K. However, by comparing the FS's measured at 60K and 40K, we did not observe any signature of this transition at the Fermi energy indicating a very weak coupling of the electrons to the ordered magnetic moments or strong fluctuations. Furthermore, the FS does not change across the temperature (~ 25K) where changes are observed in the Hall coefficient. Notably, the Fermi surface deviates drastically from the usual FS of the superconducting iron-based AFe2As2 parent compounds, including the absence of nesting between the Gamma and X FS pockets.Comment: 4 pages, 4 figure

Dual character of the electronic structure in YBa2Cu4O8: conduction bands of CuO2 planes and CuO chains

We use microprobe Angle-Resolved Photoemission Spectroscopy (muARPES) to separately investigate the electronic properties of CuO2 planes and CuO chains in the high temperature superconductor, YBa2Cu4O8. In the CuO2 planes, a two dimensional (2D) electronic structure with nearly momentum independent bilayer splitting is observed. The splitting energy is 150 meV at (pi,0), almost 50% larger than in Bi2Sr2CaCu2O(8+d) and the electron scattering at the Fermi level in the bonding band is about 1.5 times stronger than in the antibonding band. The CuO chains have a quasi one dimensional (1D) electronic structure. We observe two 1D bands separated by ~ 550meV: a conducting band and an insulating band with an energy gap of ~ 240meV. We find that the conduction electrons are well confined within the planes and chains with a non-trivial hybridization.Comment: 4 pages, 4 figure

Direct spectroscopic evidence for mixed-valence Tl in the low carrier-density superconductor Pb1-xTIxTe

Upon doping with Tl the narrow band-gap semiconductor PbTe exhibits anomalously high-temperature superconductivity despite a very low carrier-density as well as signatures of the Kondo effect despite an absence of magnetic moments. These phenomena have been explained by invoking 2e fluctuations of the valence of the Tl dopants, but a direct measurement of the mixed valency implied by such a mechanism has not been reported to date. In this work we present the unambiguous observation of multiple valences of Tl in Tl-doped PbTe via photoemission spectroscopy measurements. It is shown via a quantitative analysis that the suppression of the carrier density in compositions exhibiting superconductivity and Kondo-like behavior can be accounted for by mixed valency, thus arguing against a self-compensation scenario proposed elsewhere for this material and strengthening the case for valence fluctuation models. In addition to the identification of Tl+ and Tl3+ a possible third intermediate local charge-density is suggested by full fits to the data, the origins of which are also discussed but remain unclear

Origins of large critical temperature variations in single layer cuprates

We study the electronic structures of two single layer superconducting cuprates, Tl$_2$Ba$_2$CuO$_{6+\delta}$ (Tl2201) and (Bi$_{1.35}$Pb$_{0.85}$)(Sr$_{1.47}$La$_{0.38}$)CuO$_{6+\delta}$ (Bi2201) which have very different maximum critical temperatures (90K and 35K respectively) using Angular Resolved Photoemission Spectroscopy (ARPES). We are able to identify two main differences in their electronic properties. First, the shadow band that is present in double layer and low T$_{c,max}$ single layer cuprates is absent in Tl2201. Recent studies have linked the shadow band to structural distortions in the lattice and the absence of these in Tl2201 may be a contributing factor in its T$_{c,max}$.Second, Tl2201's Fermi surface (FS) contains long straight parallel regions near the anti-node, while in Bi2201 the anti-nodal region is much more rounded. Since the size of the superconducting gap is largest in the anti-nodal region, differences in the band dispersion at the anti-node may play a significant role in the pairing and therefore affect the maximum transition temperature.Comment: 6 pages, 5 figures,1 tabl

Probing the role of the cation–π interaction in the binding sites of GPCRs using unnatural amino acids

We describe a general application of the nonsense suppression methodology for unnatural amino acid incorporation to probe drug–receptor interactions in functional G protein-coupled receptors (GPCRs), evaluating the binding sites of both the M2 muscarinic acetylcholine receptor and the D2 dopamine receptor. Receptors were expressed in Xenopus oocytes, and activation of a G protein-coupled, inward-rectifying K^+ channel (GIRK) provided, after optimization of conditions, a quantitative readout of receptor function. A number of aromatic amino acids thought to be near the agonist-binding site were evaluated. Incorporation of a series of fluorinated tryptophan derivatives at W6.48 of the D2 receptor establishes a cation–π interaction between the agonist dopamine and W6.48, suggesting a reorientation of W6.48 on agonist binding, consistent with proposed “rotamer switch” models. Interestingly, no comparable cation–π interaction was found at the aligning residue in the M2 receptor