Predicting the biological function of molecules, be it proteins or drug-like compounds, from their atomic structure is an important and long-standing problem. The electron density field and electrostatic potential field of a molecule contain the “raw fingerprint” of how this molecule can fit to binding partners. In this paper, we show that deep learning can predict biological function of molecules directly from their raw 3D approximated electron density and electrostatic potential fields. Protein function based on Enzyme Commission numbers is predicted from the approximated electron density field. In another experiment, the activity of small molecules is predicted with quality comparable to state-of-the-art descriptor-based methods. We propose several alternative computational models for the GPU with different memory and runtime requirements for different sizes of molecules and of databases. We also propose application-specific multi-channel data representations.

Proteins are the "building blocks of life", the most abundant organic molecules, and the central focus of most areas of biomedicine. Protein structure is strongly related to protein function, thus structure prediction is a crucial task on the way to solve many biological questions. A contact map is a compact representation of the three-dimensional structure of a protein via the pairwise contacts between the amino acid constituting the protein. We use a convolutional network to calculate protein contact maps from inferred statistical coupling between positions in the protein sequence. The input to the network has an image-like structure amenable to convolutions, but every "pixel" instead of color channels contains a bipartite undirected edge-weighted graph. We propose several methods for treating such "graph-valued images" in a convolutional network. The proposed method outperforms state-of-the-art methods by a large margin. It also allows for a great flexibility with regard to the input data, which makes it useful for studying a wide range of problems.

Numerous scientific fields rely on elaborate but partly suboptimal data processing pipelines. An example is diffusion magnetic resonance imaging (diffusion MRI), a non-invasive microstructure assessment method with a prominent application in neuroimaging. Advanced diffusion models providing accurate microstructural characterization so far have required long acquisition times and thus have been inapplicable for children and adults who are uncooperative, uncomfortable, or unwell. We show that the long scan time requirements are mainly due to disadvantages of classical data processing. We demonstrate how deep learning, a group of algorithms based on recent advances in the field of artificial neural networks, can be applied to reduce diffusion MRI data processing to a single optimized step. This modification allows obtaining scalar measures from advanced models at twelve-fold reduced scan time and detecting abnormalities without using diffusion models. We set a new state of the art by estimating diffusion kurtosis measures from only 12 data points and neurite orientation dispersion and density measures from only 8 data points. This allows unprecedentedly fast and robust protocols facilitating clinical routine and demonstrates how classical data processing can be streamlined by means of deep learning.

Convolutional neural networks (CNNs) have recently been very successful in a variety of computer vision tasks, especially on those linked to recognition. Optical flow estimation has not been among the tasks CNNs succeeded at. In this paper we construct CNNs which are capable of solving the optical flow estimation problem as a supervised learning task. We propose and compare two architectures: a generic architecture and another one including a layer that correlates feature vectors at different image locations. Since existing ground truth data sets are not sufficiently large to train a CNN, we generate a large synthetic Flying Chairs dataset. We show that networks trained on this unrealistic data still generalize very well to existing datasets such as Sintel and KITTI, achieving competitive accuracy at frame rates of 5 to 10 fps.