Pedro Hermosilla

High quality illustrative effects for molecular rendering

All-atom simulations are crucial in biotechnology. In Pharmacology, for example, molecular knowledge of protein-drug interactions is essential in the understanding of certain pathologies and in the development of improved drugs. To achieve this detailed information, fast and enhanced molecular visualization is critical. Moreover, hardware and software developments quickly deliver extensive data, providing intermediate results that can be analyzed by scientists in order to interact with the simulation process and direct it to a more promising configuration. In this paper we present a GPU-friendly data structure for real-time illustrative visualization of all-atom simulations. Our system generates both ambient occlusion and halos using an occupancy pyramid that needs no precalculation and that is updated on the fly during simulation, allowing the real time rendering of simulation results at sustained high framerates. Graphical abstractDisplay Omitted HighlightsAn algorithm for rendering complex, dynamic molecules at interactive frame rates.Renders high and low frequency ambient occlusion shading.Our algorithms can be applied to Space-filling and Ball and Stick models.

Instant visualization of secondary structures of molecular models

Molecular Dynamics simulations are of key importance in the drug design field. Among all possible representations commonly used to inspect these simulations, Ribbons has the advantage of giving the expert a good overview of the conformation of the molecule. Although several techniques have been previously proposed to render ribbons, all of them have limitations in terms of space or calculation time, making them not suitable for real-time interaction with simulation software. In this paper we present a novel adaptive method that generates ribbons in real-time, taking advantage of the tessellation shader. The result is a fast method that requires no precomputation, and that generates high quality shapes and shading.

Interactive GPU-based generation of solvent-excluded surfaces

The solvent-excluded surface (SES) is a popular molecular representation that gives the boundary of the molecular volume with respect to a specific solvent. SESs depict which areas of a molecule are accessible by a specific solvent, which is represented as a spherical probe. Despite the popularity of SESs, their generation is still a compute-intensive process, which is often performed in a preprocessing stage prior to the actual rendering (except for small models). For dynamic data or varying probe radii, however, such a preprocessing is not feasible as it prevents interactive visual analysis. Thus, we present a novel approach for the on-the-fly generation of SESs, a highly parallelizable, grid-based algorithm where the SES is rendered using ray-marching. By exploiting modern GPUs, we are able to rapidly generate SESs directly within the mapping stage of the visualization pipeline. Our algorithm can be applied to large time-varying molecules and is scalable, as it can progressively refine the SES if GPU capabilities are insufficient. In this paper, we show how our algorithm is realized and how smooth transitions are achieved during progressive refinement. We further show visual results obtained from real-world data and discuss the performance obtained, which improves upon previous techniques in both the size of the molecules that can be handled and the resulting frame rate.

Physics-Based Visual Characterization of Molecular Interaction Forces

Molecular simulations are used in many areas of biotechnology, such as drug design and enzyme engineering. Despite the development of automatic computational protocols, analysis of molecular interactions is still a major aspect where human comprehension and intuition are key to accelerate, analyze, and propose modifications to the molecule of interest. Most visualization algorithms help the users by providing an accurate depiction of the spatial arrangement: the atoms involved in inter-molecular contacts. There are few tools that provide visual information on the forces governing molecular docking. However, these tools, commonly restricted to close interaction between atoms, do not consider whole simulation paths, long-range distances and, importantly, do not provide visual cues for a quick and intuitive comprehension of the energy functions (modeling intermolecular interactions) involved. In this paper, we propose visualizations designed to enable the characterization of interaction forces by taking into account several relevant variables such as molecule-ligand distance and the energy function, which is essential to understand binding affinities. We put emphasis on mapping molecular docking paths obtained from Molecular Dynamics or Monte Carlo simulations, and provide time-dependent visualizations for different energy components and particle resolutions: atoms, groups or residues. The presented visualizations have the potential to support domain experts in a more efficient drug or enzyme design process.

Uncertainty Visualization of Brain Fibers

Diffuse Tensor Imaging (DTI) is an acquisition method based on Magnetic Resonance (MR) that provides information on the white matter fiber pathways in the living human brain. Such knowledge is crucial for understanding the way different parts of the brain work and how they interact with each other. The reconstruction of fiber tracts, however, depends on a number of parameters that introduce a degree of uncertainty in the data. Together with the parameter setting, other elements such as noise, motion, partial volume effects, or image artifacts increase the uncertainty. Therefore, fiber tracking algorithms may produce misleading results. Visualizing such uncertainty is important to avoid taking wrong decisions in medical environments. In this paper we present a set of techniques that provide a better understanding on the visualization of brain fibers by means of textures, silhouettes, ambient occlusion, and animation.

Monte Carlo Convolution for Learning on Non-Uniformly Sampled Point Clouds.

Deep learning systems extensively use convolution operations to process input data. Though convolution is clearly defined for structured data such as 2D images or 3D volumes, this is not true for other data types such as sparse point clouds. Previous techniques have developed approximations to convolutions for restricted conditions. Unfortunately, their applicability is limited and cannot be used for general point clouds. We propose an efficient and effective method to learn convolutions for non-uniformly sampled point clouds, as they are obtained with modern acquisition techniques. Learning is enabled by four key novelties: first, representing the convolution kernel itself as a multilayer perceptron; second, phrasing convolution as a Monte Carlo integration problem, third, using this notion to combine information from multiple samplings at different levels; and fourth using Poisson disk sampling as a scalable means of hierarchical point cloud learning. The key idea across all these contributions is to guarantee adequate consideration of the underlying non-uniform sample distribution function from a Monte Carlo perspective. To make the proposed concepts applicable to real-world tasks, we furthermore propose an efficient implementation which significantly reduces the GPU memory required during the training process. By employing our method in hierarchical network architectures we can outperform most of the state-of-the-art networks on established point cloud segmentation, classification and normal estimation benchmarks. Furthermore, in contrast to most existing approaches, we also demonstrate the robustness of our method with respect to sampling variations, even when training with uniformly sampled data only. To support the direct application of these concepts, we provide a ready-to-use TensorFlow implementation of these layers at https://github.com/viscom-ulm/MCCNN.

Visual Analysis of protein-ligand interactions

The analysis of protein‐ligand interactions is complex because of the many factors at play. Most current methods for visual analysis provide this information in the form of simple 2D plots, which, besides being quite space hungry, often encode a low number of different properties. In this paper we present a system for compact 2D visualization of molecular simulations. It purposely omits most spatial information and presents physical information associated to single molecular components and their pairwise interactions through a set of 2D InfoVis tools with coordinated views, suitable interaction, and focus+context techniques to analyze large amounts of data. The system provides a wide range of motifs for elements such as protein secondary structures or hydrogen bond networks, and a set of tools for their interactive inspection, both for a single simulation and for comparing two different simulations. As a result, the analysis of protein‐ligand interactions of Molecular Simulation trajectories is greatly facilitated.

A General Illumination Model for Molecular Visualization

Several visual representations have been developed over the years to visualize molecular structures, and to enable a better understanding of their underlying chemical processes. Today, the most frequently used atom‐based representations are the Space‐filling, the Solvent Excluded Surface, the Balls‐and‐Sticks, and the Licorice models. While each of these representations has its individual benefits, when applied to large‐scale models spatial arrangements can be difficult to interpret when employing current visualization techniques. In the past it has been shown that global illumination techniques improve the perception of molecular visualizations; unfortunately existing approaches are tailored towards a single visual representation. We propose a general illumination model for molecular visualization that is valid for different representations. With our illumination model, it becomes possible, for the first time, to achieve consistent illumination among all atom‐based molecular representations. The proposed model can be further evaluated in real‐time, as it employs an analytical solution to simulate diffuse light interactions between objects. To be able to derive such a solution for the rather complicated and diverse visual representations, we propose the use of regression analysis together with adapted parameter sampling strategies as well as shape parametrization guided sampling, which are applied to the geometric building blocks of the targeted visual representations. We will discuss the proposed sampling strategies, the derived illumination model, and demonstrate its capabilities when visualizing several dynamic molecules.

Interactive inspection of complex multi-object industrial assemblies

The use of virtual prototypes and digital models containing thousands of individual objects is commonplace in complex industrial applications like the cooperative design of huge ships. Designers are interested in selecting and editing specific sets of objects during the interactive inspection sessions. This is however not supported by standard visualization systems for huge models. In this paper we discuss in detail the concept of rendering front in multiresolution trees, their properties and the algorithms that construct the hierarchy and efficiently render it, applied to very complex CAD models, so that the model structure and the identities of objects are preserved. We also propose an algorithm for the interactive inspection of huge models which uses a rendering budget and supports selection of individual objects and sets of objects, displacement of the selected objects and real-time collision detection during these displacements. Our solution-based on the analysis of several existing view-dependent visualization schemes-uses a Hybrid Multiresolution Tree that mixes layers of exact geometry, simplified models and impostors, together with a time-critical, view-dependent algorithm and a Constrained Front. The algorithm has been successfully tested in real industrial environments; the models involved are presented and discussed in the paper. Widely used rendering fronts are formalized and characterized for real-time renders.A user study of perception of quality for different hierarchical representations.New object-aware multiresolution scheme with monotonic costs and benefits per node.Time-critical- view-dependent rendering algorithm for commodity hardware.Navigation of huge models with simple selection and manipulation of separate objects.