SchNet - a deep learning architecture for molecules and materials

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep learning in particular is ideally suited for representing quantum-mechanical interactions, enabling to model nonlinear potential-energy surfaces or enhancing the exploration of chemical compound space. Here we present the deep learning architecture SchNet that is specifically designed to model atomistic systems by making use of continuous-filter convolutional layers. We demonstrate the capabilities of SchNet by accurately predicting a range of properties across chemical space for \emph{molecules and materials} where our model learns chemically plausible embeddings of atom types across the periodic table. Finally, we employ SchNet to predict potential-energy surfaces and energy-conserving force fields for molecular dynamics simulations of small molecules and perform an exemplary study of the quantum-mechanical properties of C$_{20}$-fullerene that would have been infeasible with regular ab initio molecular dynamics

The Patterns of High-Level Magnetic Activity Occurring on the Surface of V1285 Aql: The OPEA Model of Flares and DFT Models of Stellar Spots

Statistically analyzing Johnson UBVR observations of V1285 Aql during the three observing seasons, both activity level and behavior of the star are discussed in respect to obtained results. We also discuss the out-of-flare variation due to rotational modulation. Eighty-three flares were detected in the U-band observations of season 2006 . First, depending on statistical analyses using the independent samples t-test, the flares were divided into two classes as the fast and the slow flares. According to the results of the test, there is a difference of about 73 s between the flare-equivalent durations of slow and fast flares. The difference should be the difference mentioned in the theoretical models. Second, using the one-phase exponential association function, the distribution of the flare-equivalent durations versus the flare total durations was modeled. Analyzing the model, some parameters such as plateau, half-life values, mean average of the flare-equivalent durations, maximum flare rise, and total duration times are derived. The plateau value, which is an indicator of the saturation level of white-light flares, was derived as 2.421{\pm}0.058 s in this model, while half-life is computed as 201 s. Analyses showed that observed maximum value of flare total duration is 4641 s, while observed maximum flare rise time is 1817 s. According to these results, although computed energies of the flares occurring on the surface of V1285 Aql are generally lower than those of other stars, the length of its flaring loop can be higher than those of more active stars.Comment: 44 pages, 10 figures, 5 tables, 2011PASP..123..659

Bayesian Estimation of Hardness Ratios: Modeling and Computations

A commonly used measure to summarize the nature of a photon spectrum is the so-called Hardness Ratio, which compares the number of counts observed in different passbands. The hardness ratio is especially useful to distinguish between and categorize weak sources as a proxy for detailed spectral fitting. However, in this regime classical methods of error propagation fail, and the estimates of spectral hardness become unreliable. Here we develop a rigorous statistical treatment of hardness ratios that properly deals with detected photons as independent Poisson random variables and correctly deals with the non-Gaussian nature of the error propagation. The method is Bayesian in nature, and thus can be generalized to carry out a multitude of source-population--based analyses. We verify our method with simulation studies, and compare it with the classical method. We apply this method to real world examples, such as the identification of candidate quiescent Low-mass X-ray binaries in globular clusters, and tracking the time evolution of a flare on a low-mass star.Comment: 43 pages, 10 figures, 3 tables; submitted to Ap

Genetics of testosterone and the aggression-hostility-anger (AHA) syndrome: a study of middle-aged male twins.

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A Search for the Near-Infrared Counterpart to GCRT J1745-3009

We present an optical/near-infrared search for a counterpart to the perplexing radio transient GCRT J1745-3009, a source located ~1 degree from the Galactic Center. Motivated by some similarities to radio bursts from nearby ultracool dwarfs, and by a distance upper limit of 70 pc for the emission to not violate the 1e12 K brightness temperature limit for incoherent radiation, we searched for a nearby star at the position of GCRT J1745-3009. We found only a single marginal candidate, limiting the presence of any late-type star to >1 kpc (spectral types earlier than M9), >200 pc (spectral types L and T0-T4), and >100 pc (spectral types T4-T7), thus severely restricting the possible local counterparts to GCRT J1745-3009. We also exclude any white dwarf within 1 kpc or a supergiant star out to the distance of the Galactic Center as possible counterparts. This implies that GCRT J1745-3009 likely requires a coherent emission process, although whether or not it reflects a new class of sources is unclear.Comment: 10 pages, 5 figures. Accepted for publication in the Astrophysical Journa

Estimation of CpG Coverage in Whole Methylome Next-Generation Sequencing Studies

Background Methylation studies are a promising complement to genetic studies of DNA sequence. However, detailed prior biological knowledge is typically lacking, so methylome-wide association studies (MWAS) will be critical to detect disease relevant sites. A cost-effective approach involves the next-generation sequencing (NGS) of single-end libraries created from samples that are enriched for methylated DNA fragments. A limitation of single-end libraries is that the fragment size distribution is not observed. This hampers several aspects of the data analysis such as the calculation of enrichment measures that are based on the number of fragments covering the CpGs. Results We developed a non-parametric method that uses isolated CpGs to estimate sample-specific fragment size distributions from the empirical sequencing data. Through simulations we show that our method is highly accurate. While the traditional (extended) read count methods resulted in severely biased coverage estimates and introduces artificial inter-individual differences, through the use of the estimated fragment size distributions we could remove these biases almost entirely. Furthermore, we found correlations of 0.999 between coverage estimates obtained using fragment size distributions that were estimated with our method versus those that were “observed” in paired-end sequencing data. Conclusions We propose a non-parametric method for estimating fragment size distributions that is highly precise and can improve the analysis of cost-effective MWAS studies that sequence single-end libraries created from samples that are enriched for methylated DNA fragments

Interferon-alpha treatment rapidly clears Hepatitis e virus infection in humanized mice

Antiviral treatment options for chronic Hepatitis E Virus (HEV) infections are limited and immunological determinants of viral persistence remain largely unexplored. We studied the antiviral potency of pegylated interferon-α (pegIFNα) against HEV infections in humanized mice and modelled intrahepatic interferon stimulated gene (ISG) responses. Human gene expression levels in humanized mouse livers were analyzed by qPCR and Nanostring. Human CXCL10 was measured in mouse serum. HEV genotype 3 (gt3) infections were cleared from liver and feces within 8 pegIFNα doses in all mice and relapsed after a single pegIFNα injection in only half of treated animals. Rapid viral clearance by pegIFNα was confirmed in HEV gt1, but not in Hepatitis B Virus infected animals. No ISG induction was observed in untreated HEV gt3 and gt1 infected humanized livers compared to control chimeric mice, irrespective of the human hepatocyte donor, viral isolate or HEV infection duration. Human specific ISG transcript levels in mouse liver increased significantly after pegIFNα treatment and induced high circulating human CXCL10 in mouse serum. In conclusion, HEV gt1 and gt3 infections do not elicit innate intrahepatic immune responses and remain highly sensitive to pegIFNα in immunocompromised humanized mice

Flare energetics: analysis of a large flare on YZ Canis Minoris observed simultaneously in the ultraviolet, optical and radio.

The results of coordinated observations of the dMe star YZ CMi at optical, UV and radio wavelengths during 3-7 February 1983 are presented. YZ CMi showed repeated optical flaring with the largest flare having a magnitude of 3.8 in the U-band. This flare coincided with an IUE exposure which permits a comparison of the emission measure curves of YZ CMi in its flaring and quiescent state. During the flare a downward shift of the transition zone is observed while the radiative losses in the range 10^4^-10^7^K strongly increase. The optical flare is accompanied with a radio flare at 6cm, while at 20cm no emission is detected. The flare is interpreted in terms of optically thick synchrotron emission. We present a combined interpretation of the optical/radio flare and show that the flare can be interpreted within the context of solar two-ribbon/white-light flares. Special attention is paid to the bombardment of dMe atmospheres by particle beams. We show that the characteristic temperature of the heated atmosphere is almost independent of the beam flux and lies within the range of solar white-light flare temperatures. We also show that it is unlikely that stellar flares emit black-body spectra. The fraction of accelerated particles, as follows from our combined optical/radio interpretation is in good agreement with the fraction determined by two-ribbon flare reconnection models

Schizophrenia Gene Networks and Pathways and Their Applications for Novel Candidate Gene Selection

Background Schizophrenia (SZ) is a heritable, complex mental disorder. We have seen limited success in finding causal genes for schizophrenia from numerous conventional studies. Protein interaction network and pathway-based analysis may provide us an alternative and effective approach to investigating the molecular mechanisms of schizophrenia. Methodology/Principal Findings We selected a list of schizophrenia candidate genes (SZGenes) using a multi-dimensional evidence-based approach. The global network properties of proteins encoded by these SZGenes were explored in the context of the human protein interactome while local network properties were investigated by comparing SZ-specific and cancer-specific networks that were extracted from the human interactome. Relative to cancer genes, we observed that SZGenes tend to have an intermediate degree and an intermediate efficiency on a perturbation spreading throughout the human interactome. This suggested that schizophrenia might have different pathological mechanisms from cancer even though both are complex diseases. We conducted pathway analysis using Ingenuity System and constructed the first schizophrenia molecular network (SMN) based on protein interaction networks, pathways and literature survey. We identified 24 pathways overrepresented in SZGenes and examined their interactions and crosstalk. We observed that these pathways were related to neurodevelopment, immune system, and retinoic X receptor (RXR). Our examination of SMN revealed that schizophrenia is a dynamic process caused by dysregulation of the multiple pathways. Finally, we applied the network/pathway approach to identify novel candidate genes, some of which could be verified by experiments. Conclusions/Significance This study provides the first comprehensive review of the network and pathway characteristics of schizophrenia candidate genes. Our preliminary results suggest that this systems biology approach might prove promising for selection of candidate genes for complex diseases. Our findings have important implications for the molecular mechanisms for schizophrenia and, potentially, other psychiatric disorders