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.

We propose a new learning-based algorithm which is able to predict high quality viewpoints directly on 3D models. The key to learning viewpoints is a novel approach to resolve label ambiguities, in the form of dynamic label generation, which adapts the network target during training, and enables our network to learn viewpoints for various viewpoint quality measures. By learning solely on unstructured 3D point information, our approach is robust under mesh quality changes, and the viewpoint prediction is separated from the rendering process during evaluation.

Fig. 1. Successive steps during the visual analysis of the binding nature of Aspirin and the Phospholipase A2 protein. We compute and visualize all essential interaction energies represented by 2D and 3D arrows. The orientation of the depicted arrows encodes the sign of the energy, i.e., attracting vs. repelling force. The width of the arrows as well as the color of the residue's silhouettes support energy quantification. During the visual analysis, energies are computed and depicted on-the-fly to support interactive hypothesis testing (left), and residues can be filtered based on energy and distance to obtain a more focused view (middle). Additionally, a 2D visualization helps to obtain total energy values in an uncluttered manner (right).Abstract-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. Unfortunately 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 quicker 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.

Learning from 3D protein structures has gained wide interest in protein modeling and structural bioinformatics. Unfortunately, the number of available structures is orders of magnitude lower than the training data sizes commonly used in computer vision and machine learning. Moreover, this number is reduced even further, when only annotated protein structures can be considered, making the training of existing models difficult and prone to over-fitting. To address this challenge, we introduce a new representation learning framework for 3D protein structures. Our framework uses unsupervised contrastive learning to learn meaningful representations of protein structures, making use of proteins from the Protein Data Bank. We show, how these representations can be used to solve a large variety of tasks, such as protein function prediction, protein fold classification, structural similarity prediction, and protein-ligand binding affinity prediction. Moreover, we show how fine-tuned networks, pre-trained with our algorithm, lead to significantly improved task performance, achieving new state-of-the-art results in many tasks.Preprint. Under review.

We suggest a method to directly deep‐learn light transport, i. e., the mapping from a 3D geometry‐illumination‐material configuration to a shaded 2D image. While many previous learning methods have employed 2D convolutional neural networks applied to images, we show for the first time that light transport can be learned directly in 3D. The benefit of 3D over 2D is, that the former can also correctly capture illumination effects related to occluded and/or semi‐transparent geometry. To learn 3D light transport, we represent the 3D scene as an unstructured 3D point cloud, which is later, during rendering, projected to the 2D output image. Thus, we suggest a two‐stage operator comprising a 3D network that first transforms the point cloud into a latent representation, which is later on projected to the 2D output image using a dedicated 3D‐2D network in a second step. We will show that our approach results in improved quality in terms of temporal coherence while retaining most of the computational efficiency of common 2D methods. As a consequence, the proposed two stage‐operator serves as a valuable extension to modern deferred shading approaches.