HypBO: Expert-Guided Chemist-in-the-Loop Bayesian Search for New Materials

Robotics and automation offer massive accelerations for solving intractable, multivariate scientific problems such as materials discovery, but the available search spaces can be dauntingly large. Bayesian optimization (BO) has emerged as a popular sample-efficient optimization engine, thriving in tasks where no analytic form of the target function/property is known. Here we exploit expert human knowledge in the form of hypotheses to direct Bayesian searches more quickly to promising regions of chemical space. Previous methods have used underlying distributions derived from existing experimental measurements, which is unfeasible for new, unexplored scientific tasks. Also, such distributions cannot capture intricate hypotheses. Our proposed method, which we call HypBO, uses expert human hypotheses to generate an improved seed of samples. Unpromising seeds are automatically discounted, while promising seeds are used to augment the surrogate model data, thus achieving better-informed sampling. This process continues in a global versus local search fashion, organized in a bilevel optimization framework. We validate the performance of our method on a range of synthetic functions and demonstrate its practical utility on a real chemical design task where the use of expert hypotheses accelerates the search performance significantly

The Fractal Properties of the Source and BEC

Using simple space-time implementation of the random cascade model we investigate numerically influence of the possible fractal structure of the emitting source on Bose-Einstein correlations between identical particles. The results are then discussed in terms of the non-extensive Tsallis statistics.Comment: LaTeX file and 2 PS files with figures, 8 pages altogether. Talk presented at the 12th Indian Summer School "Relativistic Heavy Ion Physics, Prague, Czech Republic, 30 August-3 Sept. 1999; to be published in Czech J. Phys. (1999). Some typos correcte

Soft-core meson-baryon interactions. I. One-hadron-exchange potentials

The Nijmegen soft-core model for the pseudoscalar-meson baryon interaction is derived, analogous to the Nijmegen NN and YN models. The interaction Hamiltonians are defined and the resulting amplitudes for one-meson-exchange and one-baryon-exchange in momentum space are given for the general mass case. The partial wave projection is carried through and explicit expressions for the momentum space partial wave meson-baryon potentials are presented.Comment: 25 pages, 2 PostScript figures, revtex4, submitted to Phys. Rev.

Hydrodynamic scaling from the dynamics of relativistic quantum field theory

Hydrodynamic behavior is a general feature of interacting systems with many degrees of freedom constrained by conservation laws. To date hydrodynamic scaling in relativistic quantum systems has been observed in many high energy settings, from cosmic ray detections to accelerators, with large particle multiplicity final states. Here we show first evidence for the emergence of hydrodynamic scaling in the dynamics of a relativistic quantum field theory. We consider a simple scalar $\lambda \phi^4$ model in 1+1 dimensions in the Hartree approximation and study the dynamics of two colliding kinks at relativistic speeds as well as the decay of a localized high energy density region. The evolution of the energy-momentum tensor determines the dynamical local equation of state and allows the measurement of the speed of sound. Hydrodynamic scaling emerges at high local energy densities.Comment: 4 pages, 4 color eps figures, uses RevTex, v2 some typos corrected and references adde

Higher Resonance Contributions to the Adler-Weisberger Sum Rule in the Large N_c Limit

We determine the $N_c$--dependence of the resonance contributions to the Adler--Weisberger sum rule for the inverse square $1/g_A^2$ of the axial charge coupling constant and show that in the large $N_c$ limit the contributions of the Roper-like excitations scale as $O(1/N_c)$. Consistency with the $1/N_c^2$ scaling of the $1/g_A^2$ term in the sum rule requires these contributions to cancel against each other.Comment: 10 pages, LaTeX, TH Darmstadt preprint IKDA 93/47, REVISE

Early neurophysiological stimulus processing during a performance-monitoring task differentiates women with bipolar disorder from women with ADHD

Adults with attention-deficit/hyperactivity disorder (ADHD) or bipolar disorder (BD) may display similar cognitive impairments and clinical symptoms, which might reflect shared mechanisms. Initial evidence indicates disorder-specific and overlapping neurophysiological alterations using event-related potentials (ERPs) in individuals with BD or ADHD during attentional tasks, but it is unknown whether impairments generalize across other processes and tasks. We conduct the first comparison between women with ADHD (n = 20), women with BD (n = 20) and control women (n = 20) on ERPs from a performance-monitoring flanker task. The BD group showed a significantly attenuated frontal ERP of conflict monitoring (N2) compared to the ADHD group across both low-conflict (congruent) and high-conflict (incongruent) task conditions, and compared to controls in the high-conflict condition. However, when controlling for an earlier attentional ERP (frontal N1), which was significantly reduced in participants with BD compared to participants with ADHD and controls, N2 group differences were no longer significant. These results indicate that ERP differences in conflict monitoring may be attributable to differences in earlier attentional processes. These findings identify neural differences in early attention between BD and ADHD which precede conflict monitoring processes, potentially pointing to distinct neural mechanisms implicated in the two disorders

Multiplicity Distributions and Rapidity Gaps

I examine the phenomenology of particle multiplicity distributions, with special emphasis on the low multiplicities that are a background in the study of rapidity gaps. In particular, I analyze the multiplicity distribution in a rapidity interval between two jets, using the HERWIG QCD simulation with some necessary modifications. The distribution is not of the negative binomial form, and displays an anomalous enhancement at zero multiplicity. Some useful mathematical tools for working with multiplicity distributions are presented. It is demonstrated that ignoring particles with pt<0.2 has theoretical advantages, in addition to being convenient experimentally.Comment: 24 pages, LaTeX, MSUHEP/94071

Bounds for Bose-Einstein Correlation Functions

Bounds for the correlation functions of identical bosons are discussed for the general case of a Gaussian density matrix. In particular, for a purely chaotic system the two-particle correlation function must always be greater than one. On the other hand, in the presence of a coherent component the correlation function may take values below unity. The experimental situation is briefly discussed.Comment: 7 pages, LaTeX, DMR-THEP-93-5/

Random and Correlated Phases of Primordial Gravitaional Waves

The phases of primordial gravity waves is analysed in detail within a quantum mechanical context following the formalism developed by Grishchuk and Sidorov. It is found that for physically relevant wavelengths both the phase of each individual mode and the phase {\it difference} between modes are randomly distributed. The phase {\it sum} between modes with oppositely directed wave-vectors, however, is not random and takes on a definite value with no rms fluctuation. The conventional point of view that primordial gravity waves appear after inflation as a classical, random stochastic background is also addressed.Comment: 14 pages, written in REVTE