Prediction of the Atomization Energy of Molecules Using Coulomb Matrix and Atomic Composition in a Bayesian Regularized Neural Networks

Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and challenging machine learning problem. In this paper we embrace a learning from scratch approach where the quantum mechanical electronic properties of molecules are predicted directly from the raw molecular geometry, similar to some recent works. But, unlike these previous endeavors, our study suggests a benefit from combining molecular geometry embedded in the Coulomb matrix with the atomic composition of molecules. Using the new combined features in a Bayesian regularized neural networks, our results improve well-known results from the literature on the QM7 dataset from a mean absolute error of 3.51 kcal/mol down to 3.0 kcal/mol.Comment: Under review ICANN 201

The secret symmetries of the AdS/CFT reflection matrices

We find new twisted Yangian symmetries of the AdS/CFT reflection matrices for the Y=0 maximal giant graviton and D5-brane. These new symmetries originate from the known secret symmetries of the Yangian symmetry of the AdS/CFT S-matrix.Comment: 9 pages, v2: published versio

A Descriptive Morphology of the Ant Genus Procryptocerus (Hymenoptera: Formicidae)

Morphology is the most direct approach biologists have to recognize uniqueness of insect species as compared to close relatives. Ants of the genus Procryptocerus possess important morphologic characters yet have not been explored for use in a taxonomic revision. The genus is characterized by the protrusion of the clypeus forming a broad nasus and antennal scrobes over the eyes. The toruli are located right posterior to the flanks of the nasus opposite to each other. The vertex is deflexed posteriorly in most species. An in-group comparison of the external morphology is presented focusing on the workers. A general morphology for gynes and males is also presented. Previously mentioned characters as well as new ones are presented, and their character states in different species are clarified. For the metasoma a new system of ant metasomal somite nomenclature is presented that is applicable to Aculeata in general. Finally, a Glossary of morphological terms is offered for the genus (available online). Most of the terminology can be used in other members of the Formicidae and Aculeata

Prospects for radical emissions reduction through behaviour and lifestyle change

Over the past two decades, scholars and practitioners across the social sciences, in policy and beyond have proposed, trialled and developed a wide range of theoretical and practical approaches designed to bring about changes in behaviours and lifestyles that contribute to climate change. With the exception of the establishment of a small number of iconic behaviours such as recycling, it has however proved extremely difficult to bring about meaningful transformations in personal greenhouse gas emissions at either the individual or societal level, with multiple reviews now pointing to the limited efficacy of current approaches. We argue that the majority of approaches designed to achieve mitigation have been constrained by the need to operate within prevailing social scientific, economic and political orthodoxies which have precluded the possibility of non-marginal change. In this paper we ask what a truly radical approach to reducing personal emissions would look like from social science perspectives which challenge the unstated assumptions severely limiting action to date, and which explore new alternatives for change. We emphasise the difficulties likely to impede the instituting of genuinely radical societal change regarding climate change mitigation, whilst proposing ways that the ground could be prepared for such a transformation to take place

CXCR6 marks a novel subset of T-bet(lo)Eomes(hi) natural killer cells residing in human liver

This work was funded by a Wellcome Trust Investigator Award to MKM funding KS and LP, MRC Career Development Award to CD, MRC Clinical Research Training Fellowship to DP, Wellcome Trust Henry Dale Fellowship to VM

On encoding symbol degrees of array BP-XOR codes

Low density parity check (LDPC) codes, LT codes and digital fountain techniques have received significant attention from both academics and industry in the past few years. By employing the underlying ideas of efficient Belief Propagation (BP) decoding process (also called iterative message passing decoding process) on binary erasure channels (BEC) in LDPC codes, Wang has recently introduced the concept of array BP-XOR codes and showed the necessary and sufficient conditions for MDS [k + 2,k] and [n,2] array BP-XOR codes. In this paper, we analyze the encoding symbol degree requirements for array BP-XOR codes and present new necessary conditions for array BP-XOR codes. These new necessary conditions are used as a guideline for constructing several array BP-XOR codes and for presenting a complete characterization (necessary and sufficient conditions) of degree two array BP-XOR codes and for designing new edge-colored graphs. Meanwhile, these new necessary conditions are used to show that the codes by Feng, Deng, Bao, and Shen in IEEE Transactions on Computers are incorrect

Postcopulatory sexual selection

The female reproductive tract is where competition between the sperm of different males takes place, aided and abetted by the female herself. Intense postcopulatory sexual selection fosters inter-sexual conflict and drives rapid evolutionary change to generate a startling diversity of morphological, behavioural and physiological adaptations. We identify three main issues that should be resolved to advance our understanding of postcopulatory sexual selection. We need to determine the genetic basis of different male fertility traits and female traits that mediate sperm selection; identify the genes or genomic regions that control these traits; and establish the coevolutionary trajectory of sexes

The impact of genetic counselling about breast cancer risk on women's risk perceptions and levels of distress

Women referred to a familial breast cancer clinic completed questionnaires before and after counselling and at annual follow-up to assess their risk estimate and psychological characteristics. The aims were to determine whether those who attended the clinic overestimated their risk or were highly anxious and whether counselling influenced risk estimates and levels of distress. Women (n = 450) at this clinic were more likely to underestimate (39%) than overestimate (14%) their risk. Mean trait anxiety scores were higher than general population data (t = 4.9, n = 1059, P < 0.001) but not significantly different from published data from other screening samples. Overestimators (z = 5.69, P < 0.0001) and underestimators (z = –8.01, P < 0.0001) reported significantly different risk estimates (i.e. increased accuracy) after counselling, but significant inaccuracies persisted. Over- (n = 12) and underestimators (n = 60) were still inaccurate in their risk estimates by a factor of 2 after counselling. Thirty per cent of the sample scored above the cut-off (5/6) for case identification on a screening measure for psychological distress, the General Health Questionnaire (GHQ). GHQ scores were significantly lower after counselling (t = 3.6, d.f. = 384, P = 0.0004) with no evidence of increasing risk estimate causing increased distress. The risk of distress after counselling was greater for younger women and those who were more distressed at first presentation. The counselling offered was effective in increasing the accuracy of risk perceptions without causing distress to those who initially underestimated their risk. It is worrying that inaccuracies persisted, particularly as the demand for service has since reduced the consultation time offered in this clinic. Further work is needed to evaluate alternative models of service delivery using more sophisticated methods of assessing understanding of risk. © 1999 Cancer Research Campaig