Comparison of 3D kinetic and hydrodynamic models to ROSINA-COPS measurements of the neutral coma of 67P/Churyumov-Gerasimenko

67P/Churyumov-Gerasimenko (67P) is a Jupiter-family comet and the object of investigation of the European Space Agency mission Rosetta. This report presents the first full 3D simulation results of 67P’s neutral gas coma. In this study we include results from a direct simulation Monte Carlo method, a hydrodynamic code, and a purely geometric calculation which computes the total illuminated surface area on the nucleus. All models include the triangulated 3D shape model of 67P as well as realistic illumination and shadowing conditions. The basic concept is the assumption that these illumination conditions on the nucleus are the main driver for the gas activity of the comet. As a consequence, the total production rate of 67P varies as a function of solar insolation. The best agreement between the model and the data is achieved when gas fluxes on the night side are in the range of 7% to 10% of the maximum flux, accounting for contributions from the most volatile components. To validate the output of our numerical simulations we compare the results of all three models to in situ gas number density measurements from the ROSINA COPS instrument. We are able to reproduce the overall features of these local neutral number density measurements of ROSINA COPS for the time period between early August 2014 and January 1 2015 with all three models. Some details in the measurements are not reproduced and warrant further investigation and refinement of the models. However, the overall assumption that illumination conditions on the nucleus are at least an important driver of the gas activity is validated by the models. According to our simulation results we find the total production rate of 67P to be constant between August and November 2014 with a value of about 1 × 10²⁶ molecules s⁻¹.

Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method

Herein, we report the discovery of the first potent and selective inhibitor of TRPV6, a calcium channel overexpressed in breast and prostate cancer, and its use to test the effect of blocking TRPV6-mediated Ca2+-influx on cell growth. The inhibitor was discovered through a computational method, xLOS, a 3D-shape and pharmacophore similarity algorithm, a type of ligand-based virtual screening (LBVS) method described briefly here. Starting with a single weakly active seed molecule, two successive rounds of LBVS followed by optimization by chemical synthesis led to a selective molecule with 0.3 μM inhibition of TRPV6. The ability of xLOS to identify different scaffolds early in LBVS was essential to success. The xLOS method may be generally useful to develop tool compounds for poorly characterized targets.

Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints

Background Tools to explore large compound databases in search for analogs of query molecules provide a strategically important support in drug discovery to help identify available analogs of any given reference or hit compound by ligand based virtual screening (LBVS). We recently showed that large databases can be formatted for very fast searching with various 2D-fingerprints using the city-block distance as similarity measure, in particular a 2D-atom pair fingerprint (APfp) and the related category extended atom pair fingerprint (Xfp) which efficiently encode molecular shape and pharmacophores, but do not perceive stereochemistry. Here we investigated related 3D-atom pair fingerprints to enable rapid stereoselective searches in the ZINC database (23.2 million 3D structures). Results Molecular fingerprints counting atom pairs at increasing through-space distance intervals were designed using either all atoms (16-bit 3DAPfp) or different atom categories (80-bit 3DXfp). These 3D-fingerprints retrieved molecular shape and pharmacophore analogs (defined by OpenEye ROCS scoring functions) of 110,000 compounds from the Cambridge Structural Database with equal or better accuracy than the 2D-fingerprints APfp and Xfp, and showed comparable performance in recovering actives from decoys in the DUD database. LBVS by 3DXfp or 3DAPfp similarity was stereoselective and gave very different analogs when starting from different diastereomers of the same chiral drug. Results were also different from LBVS with the parent 2D-fingerprints Xfp or APfp. 3D- and 2D-fingerprints also gave very different results in LBVS of folded molecules where through-space distances between atom pairs are much shorter than topological distances. Conclusions 3DAPfp and 3DXfp are suitable for stereoselective searches for shape and pharmacophore analogs of query molecules in large databases. Web-browsers for searching ZINC by 3DAPfp and 3DXfp similarity are accessible at www.gdb.unibe.ch webcite and should provide useful assistance to drug discovery projects.

Virtual 3D Support Contents Oriented to Interactive Self-Learning

In the educational project described in this paper, new virtual 3D didactical contents have been developed to achieve specific outcomes, within the frame of a new methodology oriented to objectives of the European Higher Education Area directives. The motivation of the project was to serve as a new assessment method, to create a link between new programs of study with the older ones. In this project, new rubrics have been developed to be employed as an objective method of evaluation of specific and transversal outcomes, to accomplish the certification criteria of institutions like ABET (Accreditation Board for Engineering and Technology).

Experimental Prototype Merging Stereo Panoramic Video and Interactive 3D Content in a 5-sided CAVETM

Immersion and interaction have been identified as key factors influencing the quality of experience in stereoscopic video systems. An experimental prototype designed to explore the influence of these factors in 3D video applications is described here1. The focus is on the real-time insertion algorithm of new 3D models into the original video streams. Using this algorithm, our prototype is aimed to explore a new interaction paradigm ? similar to the augmented reality approach ? with 3D video applications.

Multi-textured 3D humanoid reconstruction through passive and active automatic techniques = Reconstrucción de humanoides 3D multi-texturados mediante técnicas pasivas y activas automáticas

The proliferation of video games and other applications of computer graphics in everyday life demands a much easier way to create animatable virtual human characters. Traditionally, this has been the job of highly skilled artists and animators that painstakingly model, rig and animate their avatars, and usually have to tune them for each application and transmission/rendering platform. The emergence of virtual/mixed reality environments also calls for practical and costeffective ways to produce custom models of actual people. The purpose of the present dissertation is bringing 3D human scanning closer to the average user. For this, two different techniques are presented, one passive and one active. The first one is a fully automatic system for generating statically multi-textured avatars of real people captured with several standard cameras. Our system uses a state-of-the-art shape from silhouette technique to retrieve the shape of subject. However, to deal with the lack of detail that is common in the facial region for these kind of techniques, which do not handle concavities correctly, our system proposes an approach to improve the quality of this region. This face enhancement technique uses a generic facial model which is transformed according to the specific facial features of the subject. Moreover, this system features a novel technique for generating view-independent texture atlases computed from the original images. This static multi-texturing system yields a seamless texture atlas calculated by combining the color information from several photos. We suppress the color seams due to image misalignments and irregular lighting conditions that multi-texturing approaches typically suffer from, while minimizing the blurring effect introduced by color blending techniques. The second technique features a system to retrieve a fully animatable 3D model of a human using a commercial depth sensor. Differently to other approaches in the current state of the art, our system does not require the user to be completely still through the scanning process, and neither the depth sensor is moved around the subject to cover all its surface. Instead, the depth sensor remains static and the skeleton tracking information is used to compensate the user’s movements during the scanning stage. RESUMEN La popularización de videojuegos y otras aplicaciones de los gráficos por ordenador en el día a día requiere una manera más sencilla de crear modelos virtuales humanos animables. Tradicionalmente, estos modelos han sido creados por artistas profesionales que cuidadosamente los modelan y animan, y que tienen que adaptar específicamente para cada aplicación y plataforma de transmisión o visualización. La aparición de los entornos de realidad virtual/mixta aumenta incluso más la demanda de técnicas prácticas y baratas para producir modelos 3D representando personas reales. El objetivo de esta tesis es acercar el escaneo de humanos en 3D al usuario medio. Para ello, se presentan dos técnicas diferentes, una pasiva y una activa. La primera es un sistema automático para generar avatares multi-texturizados de personas reales mediante una serie de cámaras comunes. Nuestro sistema usa técnicas del estado del arte basadas en shape from silhouette para extraer la forma del sujeto a escanear. Sin embargo, este tipo de técnicas no gestiona las concavidades correctamente, por lo que nuestro sistema propone una manera de incrementar la calidad en una región del modelo que se ve especialmente afectada: la cara. Esta técnica de mejora facial usa un modelo 3D genérico de una cara y lo modifica según los rasgos faciales específicos del sujeto. Además, el sistema incluye una novedosa técnica para generar un atlas de textura a partir de las imágenes capturadas. Este sistema de multi-texturización consigue un atlas de textura sin transiciones abruptas de color gracias a su manera de mezclar la información de color de varias imágenes sobre cada triángulo. Todas las costuras y discontinuidades de color debidas a las condiciones de iluminación irregulares son eliminadas, minimizando el efecto de desenfoque de la interpolación que normalmente introducen este tipo de métodos. La segunda técnica presenta un sistema para conseguir un modelo humano 3D completamente animable utilizando un sensor de profundidad. A diferencia de otros métodos del estado de arte, nuestro sistema no requiere que el usuario esté completamente quieto durante el proceso de escaneado, ni mover el sensor alrededor del sujeto para cubrir toda su superficie. Por el contrario, el sensor se mantiene estático y el esqueleto virtual de la persona, que se va siguiendo durante el proceso, se utiliza para compensar sus movimientos durante el escaneado.

3D Hand Pose Estimation with Neural Networks

We propose the design of a real-time system to recognize and interprethand gestures. The acquisition devices are low cost 3D sensors. 3D hand pose will be segmented, characterized and track using growing neural gas (GNG) structure. The capacity of the system to obtain information with a high degree of freedom allows the encoding of many gestures and a very accurate motion capture. The use of hand pose models combined with motion information provide with GNG permits to deal with the problem of the hand motion representation. A natural interface applied to a virtual mirrorwriting system and to a system to estimate hand pose will be designed to demonstrate the validity of the system.

Augmented and Virtual Reality techniques for footwear

The use of 3D imaging techniques has been early adopted in the footwear industry. In particular, 3D imaging could be used to aid commerce and improve the quality and sales of shoes. Footwear customization is an added value aimed not only to improve product quality, but also consumer comfort. Moreover, customisation implies a new business model that avoids the competition of mass production coming from new manufacturers settled mainly in Asian countries. However, footwear customisation implies a significant effort at different levels. In manufacturing, rapid and virtual prototyping is required; indeed the prototype is intended to become the final product. The whole design procedure must be validated using exclusively virtual techniques to ensure the feasibility of this process, since physical prototypes should be avoided. With regard to commerce, it would be desirable for the consumer to choose any model of shoes from a large 3D database and be able to try them on looking at a magic mirror. This would probably reduce costs and increase sales, since shops would not require storing every shoe model and the process of trying several models on would be easier and faster for the consumer. In this paper, new advances in 3D techniques coming from experience in cinema, TV and games are successfully applied to footwear. Firstly, the characteristics of a high-quality stereoscopic vision system for footwear are presented. Secondly, a system for the interaction with virtual footwear models based on 3D gloves is detailed. Finally, an augmented reality system (magic mirror) is presented, which is implemented with low-cost computational elements that allow a hypothetical customer to check in real time the goodness of a given virtual footwear model from an aesthetical point of view.

3D reconstruction of medical images from slices automatically landmarked with growing neural models

In this study, we utilise a novel approach to segment out the ventricular system in a series of high resolution T1-weighted MR images. We present a brain ventricles fast reconstruction method. The method is based on the processing of brain sections and establishing a fixed number of landmarks onto those sections to reconstruct the ventricles 3D surface. Automated landmark extraction is accomplished through the use of the self-organising network, the growing neural gas (GNG), which is able to topographically map the low dimensionality of the network to the high dimensionality of the contour manifold without requiring a priori knowledge of the input space structure. Moreover, our GNG landmark method is tolerant to noise and eliminates outliers. Our method accelerates the classical surface reconstruction and filtering processes. The proposed method offers higher accuracy compared to methods with similar efficiency as Voxel Grid.

3D numerical modelling of acoustic horns using the method of fundamental solutions

In the present work, a three-dimensional (3D) formulation based on the method of fundamental solutions (MFS) is applied to the study of acoustic horns. The implemented model follows and extends previous works that only considered two-dimensional and axisymmetric horn configurations. The more realistic case of 3D acoustic horns with symmetry regarding two orthogonal planes is addressed. The use of the domain decomposition technique with two interconnected sub-regions along a continuity boundary is proposed, allowing for the computation of the sound pressure generated by an acoustic horn installed on a rigid screen. In order to reduce the model discretization requirements for these cases, Green’s functions derived with the image source methodology are adopted, automatically accounting for the presence of symmetry conditions. A strategy for the calculation of an optimal position of the virtual sources used by the MFS to define the solution is also used, leading to improved reliability and flexibility of the proposed method. The responses obtained by the developed model are compared to reference solutions, computed by well-established models based on the boundary element method. Additionally, numerically calculated acoustic parameters, such as directivity and beamwidth, are compared with those evaluated experimentally.

3D model reconstruction using neural gas accelerated on GPU

In this work, we propose the use of the neural gas (NG), a neural network that uses an unsupervised Competitive Hebbian Learning (CHL) rule, to develop a reverse engineering process. This is a simple and accurate method to reconstruct objects from point clouds obtained from multiple overlapping views using low-cost sensors. In contrast to other methods that may need several stages that include downsampling, noise filtering and many other tasks, the NG automatically obtains the 3D model of the scanned objects. To demonstrate the validity of our proposal we tested our method with several models and performed a study of the neural network parameterization computing the quality of representation and also comparing results with other neural methods like growing neural gas and Kohonen maps or classical methods like Voxel Grid. We also reconstructed models acquired by low cost sensors that can be used in virtual and augmented reality environments for redesign or manipulation purposes. Since the NG algorithm has a strong computational cost we propose its acceleration. We have redesigned and implemented the NG learning algorithm to fit it onto Graphics Processing Units using CUDA. A speed-up of 180× faster is obtained compared to the sequential CPU version.