Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results and experience derived from exploratory investigations on three different systems: (1) the double perovskite Sr(Sb$_{1/2}$Mn$_{1/2}$)O$_3$ as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite $M$Sb$_2$O$_4$; and (3) ferroelectric semiconductors with formula $M_2$P$_2$(S,Se)$_6$. A variety of avenues for further research and investigation are suggested, including automated structure type classification, low-symmetry improper ferroelectrics, and high-throughput first-principles searches for additional representatives of structural families with desirable functional properties.Comment: 13 pages, 5 figures, 4 table

Is Vivaldi smooth and takete? Non-verbal sensory scales for describing music qualities

Studies on the perception of music qualities (such as induced or perceived emotions, performance styles, or timbre nuances) make a large use of verbal descriptors. Although many authors noted that particular music qualities can hardly be described by means of verbal labels, few studies have tried alternatives. This paper aims at exploring the use of non-verbal sensory scales, in order to represent different perceived qualities in Western classical music. Musically trained and untrained listeners were required to listen to six musical excerpts in major key and to evaluate them from a sensorial and semantic point of view (Experiment 1). The same design (Experiment 2) was conducted using musically trained and untrained listeners who were required to listen to six musical excerpts in minor key. The overall findings indicate that subjects\u2019 ratings on non-verbal sensory scales are consistent throughout and the results support the hypothesis that sensory scales can convey some specific sensations that cannot be described verbally, offering interesting insights to deepen our knowledge on the relationship between music and other sensorial experiences. Such research can foster interesting applications in the field of music information retrieval and timbre spaces explorations together with experiments applied to different musical cultures and contexts

Truth Diagrams versus extant notations for propositional logic

Truth diagrams (TDs) are introduced as a novel graphical representation for propositional logic (PL). To demonstrate their epistemic efficacy a set of 28 concepts are proposed that any comprehensive representation for PL should encompass. TDs address all the criteria whereas seven other existing representations for PL only provide partial coverage. These existing representations are: the linear formula notation, truth tables, a PL specific interpretation of Venn Diagrams, Frege’s conceptual notation, diagrams from Wittgenstein’s Tractatus, Pierce’s alpha graphs and Gardner’s shuttle diagrams. The comparison of the representations succeeds in distinguishing ideas that are fundamental to PL from features of common PL representations that are somewhat arbitrary

Structure and Biophysics for a Six Letter DNA Alphabet that Includes Imidazo[1,2-a]-1,3,5-triazine-2(8H)-4(3H)-dione (X) and 2,4-Diaminopyrimidine (K)

A goal of synthetic biology is to develop new nucleobases that retain the desirable properties of natural nucleobases at the same time as expanding the genetic alphabet. The nonstandard Watson-Crick pair between imidazo[1,2-a]-1,3,5-triazine-2(8H)-4(3H)-dione (X) and 2,4-diaminopyrimidine (K) does exactly this, pairing via complementary arrangements of hydrogen bonding in these two nucleobases, which do not complement any natural nucleobase. Here, we report the crystal structure of a duplex DNA oligonucleotide in B-form including two consecutive X:K pairs in GATCXK DNA determined as a host-guest complex at 1.75 Å resolution. X:K pairs have significant propeller twist angles, similar to those observed for A:T pairs, and a calculated hydrogen bonding pairing energy that is weaker than that of A:T. Thus, although inclusion of X:K pairs results in a duplex DNA structure that is globally similar to that of an analogous G:C structure, the X:K pairs locally and energetically more closely resemble A:T pairs

Deep Weakly-supervised Anomaly Detection

Anomaly detection is typically posited as an unsupervised learning task in the literature due to the prohibitive cost and difficulty to obtain large-scale labeled anomaly data, but this ignores the fact that a very small number (e.g.,, a few dozens) of labeled anomalies can often be made available with small/trivial cost in many real-world anomaly detection applications. To leverage such labeled anomaly data, we study an important anomaly detection problem termed weakly-supervised anomaly detection, in which, in addition to a large amount of unlabeled data, a limited number of labeled anomalies are available during modeling. Learning with the small labeled anomaly data enables anomaly-informed modeling, which helps identify anomalies of interest and address the notorious high false positives in unsupervised anomaly detection. However, the problem is especially challenging, since (i) the limited amount of labeled anomaly data often, if not always, cannot cover all types of anomalies and (ii) the unlabeled data is often dominated by normal instances but has anomaly contamination. We address the problem by formulating it as a pairwise relation prediction task. Particularly, our approach defines a two-stream ordinal regression neural network to learn the relation of randomly sampled instance pairs, i.e., whether the instance pair contains two labeled anomalies, one labeled anomaly, or just unlabeled data instances. The resulting model effectively leverages both the labeled and unlabeled data to substantially augment the training data and learn well-generalized representations of normality and abnormality. Comprehensive empirical results on 40 real-world datasets show that our approach (i) significantly outperforms four state-of-the-art methods in detecting both of the known and previously unseen anomalies and (ii) is substantially more data-efficient.Comment: Theoretical results are refined and extended. Significant more empirical results are added, including results on detecting previously unknown anomalie

Stylistic Changes in the Music of Ruth Crawford Seeger

While the body of Ruth Crawford Seeger’s works is not extensive, her musical legacy cannot be ignored. As a central member of the “ultramoderns,” her work influenced the next generation of American composers such as Elliot Carter. This research document examines the stylistic changes of Crawford’s music throughout her career as a composer. Taking into account the various influences that could have impacted her compositional style over time, three pieces were selected for in-depth analysis from different times in Crawford’s life. The first two pieces analyzed are the first movement of Diaphonic Suite No. 2 and the third movement of Three Songs, entitled “In Tall Grass.” These pieces were composed after Crawford began studying under Charles Seeger. The third piece analyzed in this research, the third movement of Suite for Wind Quintet, was composed after a twenty-year compositional hiatus where Crawford focused on folk music and children’s music education. Using a variety of methods, analysis is conducted in order to explore Crawford’s compositional techniques and uncover stylistic similarities and differences between the three pieces

Organic solar cells based on non-fullerene acceptors.

Organic solar cells (OSCs) have been dominated by donor:acceptor blends based on fullerene acceptors for over two decades. This situation has changed recently, with non-fullerene (NF) OSCs developing very quickly. The power conversion efficiencies of NF OSCs have now reached a value of over 13%, which is higher than the best fullerene-based OSCs. NF acceptors show great tunability in absorption spectra and electron energy levels, providing a wide range of new opportunities. The coexistence of low voltage losses and high current generation indicates that new regimes of device physics and photophysics are reached in these systems. This Review highlights these opportunities made possible by NF acceptors, and also discuss the challenges facing the development of NF OSCs for practical applications