Mol-CycleGAN - a generative model for molecular optimization

Designing a molecule with desired properties is one of the biggest challenges in drug development, as it requires optimization of chemical compound structures with respect to many complex properties. To augment the compound design process we introduce Mol-CycleGAN - a CycleGAN-based model that generates optimized compounds with high structural similarity to the original ones. Namely, given a molecule our model generates a structurally similar one with an optimized value of the considered property. We evaluate the performance of the model on selected optimization objectives related to structural properties (presence of halogen groups, number of aromatic rings) and to a physicochemical property (penalized logP). In the task of optimization of penalized logP of drug-like molecules our model significantly outperforms previous results

The Lorentzian distance formula in noncommutative geometry

For almost twenty years, a search for a Lorentzian version of the well-known Connes' distance formula has been undertaken. Several authors have contributed to this search, providing important milestones, and the time has now come to put those elements together in order to get a valid and functional formula. This paper presents a historical review of the construction and the proof of a Lorentzian distance formula suitable for noncommutative geometry.Comment: 16 pages, final form, few references adde

Mesure de la Largeur Spectrale d'un Laser Cohérent par Injection Optique

session VII « Cristaux photoniques en optique planaire I, fonctions spéciales » [704]National audienceNous proposons une nouvelle méthode de mesure de faibles largeurs spectrales pour des lasers métrologiques. La mesure comparative repose sur une injection optique. Nous présentons la mesure expérimentale en bande C d'un laser de pleine largeur spectrale à mi-hauteur 50 kHz, en comparaison à une référence de largeur 125 kHz. Un modèle théorique reposant sur la fonction d'Airy généralisée est aussi présenté, tenant compte des outils d'analyse expérimentaux utilisés

Electronic Footprints in the Sand: Technologies for Assisting Domestic Violence Survivors

With the rapid growth and spread of Internet-based social support systems, the impact that these systems can make to society – be it good or bad – has become more significant and can make a real difference to people’s lives. As such, various aspects of these systems need to be carefully investigated and analysed, including their security/privacy issues. In this paper, we present our work in designing and implementing various technological features that can be used to assist domestic violence survivors in obtaining help without leaving traces which might lead to further violence from their abuser. This case study serves as the core of our paper, in which we outline our approach, various de- sign considerations – including difficulties in keeping browsing history private, our currently implemented solutions (single use URL, targeted history sanitita- tion agent, and secret graphical gateway), as well as novel ideas for future work (including location-based service advertising and deployment in the wild)

Spectral and Time Phenomena in Optical Injection Using Distributed Feedback Semiconductor or Fiber Lasers

http://www.iop.vast.ac.vn/activities/5-8April/Proceedings_IWPA2004/proceeding_IWPA_2004.htmlInternational audienceOptical injection is compared for distributed feedback semiconductor and fibre lasers whose wavelength is around 1550 nm. A spectral description of an injected semiconductor laser is presented for usual injected power (> 30 dBm), by mapping out several phenomena, such as bistable areas, undamped relaxation and chaos synchronization. For weak injection levels (< 30 dBm), the slave acts as a highquality amplifier of spectrally narrow signals. In this case, the slave frequency is pulled by the master one. Theory of weak injection is demonstrated using a generalized Airy's function method. We also present the temporal response of a fibre laser output power for static injection, and observe original dynamics linked to relaxation processes. A new method using optical injection is proposed to measure narrow linewidth or spontaneous emission rate

Synchrotron x-ray scattering analysis of nylon-12 crystallisation variation depending on 3D printing conditions

7Nylon-12 is an important structural polymer in wide use in the form of fibres and bulk structures. Fused filament fabrication (FFF) is an extrusion-based additive manufacturing (AM) method for rapid prototyping and final product manufacturing of thermoplastic polymer objects. The resultant microstructure of FFF-produced samples is strongly affected by the cooling rates and thermal gradients experienced across the part. The crystallisation behaviour during cooling and solidification influences the micro- and nano-structure, and deserves detailed investigation. A commercial Nylon-12 filament and FFF-produced Nylon-12 parts were studied by differential scanning calorimetry (DSC) and wide-angle X-ray scattering (WAXS) to examine the effect of cooling rates under non-isothermal crystallisation conditions on the microstructure and properties. Slower cooling rates caused more perfect crystallite formation, as well as alteration to the thermal properties.openopende Jager B.; Moxham T.; Besnard C.; Salvati E.; Chen J.; Dolbnya I.P.; Korsunsky A.M.de Jager, B.; Moxham, T.; Besnard, C.; Salvati, E.; Chen, J.; Dolbnya, I. P.; Korsunsky, A. M

A Default Logic Patch for Default Logic

International audienceThis paper is about the fusion of multiple information sources represented using default logic. More precisely, the focus is on solving the problem that occurs when the standard-logic knowledge parts of the sources are contradictory, as default theories trivialize in this case. To overcome this problem, it is shown that replacing each formula belonging to Minimally Unsatisfiable Subformulas by a corresponding supernormal default allows appealing features. Moreover, it is investigated how these additional defaults interact with the initial defaults of the theory. Interestingly, this approach allows us to handle the problem of default theories containing inconsistent standard-logic knowledge, using the default logic framework itself

Detecting everyday action deficits in Alzheimer’s disease using a non-immersive virtual reality kitchen

Alzheimer’s disease (AD) causes impairments affecting instrumental activities of daily living (IADL). Transdisciplinary research in neuropsychology and virtual reality has fostered the development of ecologically valid virtual tools for the assessment of IADL, using simulations of real life activities. Few studies have examined the benefits of this approach in AD patients. Our aim was to examine the utility of a non-immersive virtual coffee task (NI-VCT) for assessment of IADL in these patients. We focus on the assessment results obtained from a group of 24 AD patients on a task designed to assess their ability to prepare a virtual cup of coffee, using a virtual coffee machine. We compared performance on the virtual task to an identical daily living task involving the actual preparation of a cup of coffee, as well as to global cognitive, executive, and caregiver-reported IADL functioning. Relative to 32 comparable, healthy elderly (HE) controls, AD patients performed worse than HE controls on all tasks. Correlation analyses revealed that NI-VCT measures were related to all other neuropsychological measures. Moreover, regression analyses demonstrated that performance on the NI-VCT predicted actual task performance and caregiver-reported IADL functioning. Our results provide initial support for the utility of our virtual kitchen for assessment of IADL in AD patients. (JINS, 2014, 20, 1–10

Finite Element Modelling and Experimental Validation of the Enamel Demineralisation Process at the Rod Level

In the past years, a significant amount of effort has been directed at the observation and characterisation of caries using experimental techniques. Nevertheless, relatively little progress has been made in numerical modelling of the underlying demineralisation process. The present study is the first attempt to provide a simplified calculation framework for the numerical simulation of the demineralisation process at the length scale of enamel rods and its validation by comparing the data with statistical analysis of experimental results. FEM model was employed to simulate a time-dependent reaction-diffusion equation process in which H ions diffuse and cause demineralisation of the enamel. The local orientation of the hydroxyapatite crystals was taken into account. Experimental analysis of the demineralising front was performed using advanced high-resolution synchrotron X-ray micro-Computed Tomography. Further experimental investigations were conducted by means of SEM and STEM imaging techniques. Besides establishing and validating the new modelling framework, insights into the role of the etchant solution pH level were obtained. Additionally, some light was shed on the origin of different types of etching patterns by simulating the demineralisation process at different etching angles of attack. The implications of this study pave the way for simulations of enamel demineralisation within different complex scenarios and across the range of length scales. Indeed, the framework proposed can incorporate the presence of chemical species other than H ions and their diffusion and reaction leading to dissolution and re-precipitation of hydroxyapatite. It is the authors\u2019 hope and aspiration that ultimately this work will help identify new ways of controlling and preventing caries

A saturated consensus linkage map of Picea abies including AFLP, SSR, STS, 5S rDNA and morphological markers

International audienc