Inverse Optimization: Closed-form Solutions, Geometry and Goodness of fit

In classical inverse linear optimization, one assumes a given solution is a candidate to be optimal. Real data is imperfect and noisy, so there is no guarantee this assumption is satisfied. Inspired by regression, this paper presents a unified framework for cost function estimation in linear optimization comprising a general inverse optimization model and a corresponding goodness-of-fit metric. Although our inverse optimization model is nonconvex, we derive a closed-form solution and present the geometric intuition. Our goodness-of-fit metric, $\rho$, the coefficient of complementarity, has similar properties to $R^2$ from regression and is quasiconvex in the input data, leading to an intuitive geometric interpretation. While $\rho$ is computable in polynomial-time, we derive a lower bound that possesses the same properties, is tight for several important model variations, and is even easier to compute. We demonstrate the application of our framework for model estimation and evaluation in production planning and cancer therapy

Spectroscopic Constants and Vibrational Frequencies for l-C3H+ and Isotopologues from Highly-Accurate Quartic Force Fields: The Detection of l-C3H+ in the Horsehead Nebula PDR Questioned

Very recently, molecular rotational transitions observed in the photon-dominated region of the Horsehead nebula have been attributed to l-C3H+. In an effort to corroborate this finding, we employed state-of-the art and proven high-accuracy quantum chemical techniques to compute spectroscopic constants for this cation and its isotopologues. Even though the B rotational constant from the fit of the observed spectrum and our computations agree to within 20 MHz, a typical level of accuracy, the D rotational constant differs by more than 40%, while the H rotational constant differs by three orders of magnitude. With the likely errors in the rotational transition energies resulting from this difference in D on the order of 1 MHz for the lowest observed transition (J = 4 <- 3) and growing as J increases, the assignment of the observed rotational lines from the Horsehead nebula to l-C3H+ is questionable

The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations

It is hypothesized that the A ^1B_1 <- X ^1A' excitation into the dipole-bound state of the cyanomethyl anion (CH2CN-) is proposed as the carrier for one diffuse interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study we are employing the use of proven quartic force fields and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for ^1A' CH2CN- in order to assist in laboratory studies and astronomical observations

The Failure of Correlation to Describe Out-of-Plane Carbon=Carbon Bending

Carbon-carbon multiply bonded systems are improperly described with standard correlation methods and basis sets. For computations of vibrational modes, the out-of- plane bends can be reported as imaginary at worst or simply too low at best. Utilizing the simplest of aromatic structures (cyclopropenylidene) and various levels of theory, this work diagnoses this known behavior for the first time. A combined 1-particle and n-particle basis set effect conspire to produce these non-physical results. When moving from sp2 to sp3 hybridization in the carbon atoms, the larger number of basis functions overcorrects the energy. This is exacerbated by correlation methods. These allow for occupation of the and orbitals in the expanded wave function that combine with the hydrogen s orbitals. As a result, the improperly described space can be further and non-physically stabilized by post-Hartree-Fock correlation. This represents a fundamental problem with at least Hartree-Fock based methods of all flavors in describing carbon. Beyond being a flaw in quantum chemical theory, other repercussions will be present in computations regarding spectroscopy as well as energy and environmental studies where highly-accurate hydrocabon vibrational transitions or thermochemical data are needed

Nearly Deterministic Bell Measurement for Multiphoton Qubits and Its Application to Quantum Information Processing

We propose a Bell measurement scheme by employing a logical qubit in Greenberger-Horne-Zeilinger (GHZ) entanglement with an arbitrary number of photons. Remarkably, the success probability of the Bell measurement as well as teleportation of the GHZ entanglement can be made arbitrarily high using only linear optics elements and photon on-off measurements as the number of photons increases. Our scheme outperforms previous proposals using single photon qubits when comparing the success probabilities in terms of the average photon usages. It has another important advantage for experimental feasibility that it does not require photon number resolving measurements. Our proposal provides an alternative candidate for all-optical quantum information processing.Comment: 7 pages (including supplementary material), 2 figures, to be published in Phys. Rev. Let