Domain-informed graph neural networks: A quantum chemistry case study.

We explore different strategies to integrate prior domain knowledge into the design of graph neural networks (GNN). Our study is supported by a use-case of estimating the potential energy of chemical systems (molecules and crystals) represented as graphs. We integrate two elements of domain knowledge into the design of the GNN to constrain and regularise its learning, towards higher accuracy and generalisation. First, knowledge on the existence of different types of relations/graph edges (e.g. chemical bonds in our case study) between nodes of the graph is used to modulate their interactions. We formulate and compare two strategies, namely specialised message production and specialised update of internal states. Second, knowledge of the relevance of some physical quantities is used to constrain the learnt features towards a higher physical relevance using a simple multi-task learning (MTL) paradigm. We explore the potential of MTL to better capture the underlying mechanisms behind the studied phenomenon. We demonstrate the general applicability of our two knowledge integrations by applying them to three architectures that rely on different mechanisms to propagate information between nodes and to update node states. Our implementations are made publicly available. To support these experiments, we release three new datasets of out-of-equilibrium molecules and crystals of various complexities.

VI-Net-View-Invariant Quality of Human Movement Assessment.

We propose a view-invariant method towards the assessment of the quality of human movements which does not rely on skeleton data. Our end-to-end convolutional neural network consists of two stages, where at first a view-invariant trajectory descriptor for each body joint is generated from RGB images, and then the collection of trajectories for all joints are processed by an adapted, pre-trained 2D convolutional neural network (CNN) (e.g., VGG-19 or ResNeXt-50) to learn the relationship amongst the different body parts and deliver a score for the movement quality. We release the only publicly-available, multi-view, non-skeleton, non-mocap, rehabilitation movement dataset (QMAR), and provide results for both cross-subject and cross-view scenarios on this dataset. We show that VI-Net achieves average rank correlation of 0.66 on cross-subject and 0.65 on unseen views when trained on only two views. We also evaluate the proposed method on the single-view rehabilitation dataset KIMORE and obtain 0.66 rank correlation against a baseline of 0.62.

Analysing Cooking Behaviour in Home Settings: Towards Health Monitoring.

Wellbeing is often affected by health-related conditions. Among them are nutrition-related health conditions, which can significantly decrease the quality of life. We envision a system that monitors the kitchen activities of patients and that based on the detected eating behaviour could provide clinicians with indicators for improving a patient's health. To be successful, such system has to reason about the person's actions and goals. To address this problem, we introduce a symbolic behaviour recognition approach, called Computational Causal Behaviour Models (CCBM). CCBM combines symbolic representation of person's behaviour with probabilistic inference to reason about one's actions, the type of meal being prepared, and its potential health impact. To evaluate the approach, we use a cooking dataset of unscripted kitchen activities, which contains data from various sensors in a real kitchen. The results show that the approach is able to reason about the person's cooking actions. It is also able to recognise the goal in terms of type of prepared meal and whether it is healthy. Furthermore, we compare CCBM to state-of-the-art approaches such as Hidden Markov Models (HMM) and decision trees (DT). The results show that our approach performs comparable to the HMM and DT when used for activity recognition. It outperformed the HMM for goal recognition of the type of meal with median accuracy of 1 compared to median accuracy of 0.12 when applying the HMM. Our approach also outperformed the HMM for recognising whether a meal is healthy with a median accuracy of 1 compared to median accuracy of 0.5 with the HMM.

Registration and Modeling From Spaced and Misaligned Image Volumes.

We address the problem of object modeling from 3D and 3D+T data made up of images, which contain different parts of an object of interest, are separated by large spaces, and are misaligned with respect to each other. These images have only a limited number of intersections, hence making their registration particularly challenging. Furthermore, such data may result from various medical imaging modalities and can, therefore, present very diverse spatial configurations. Previous methods perform registration and object modeling (segmentation and interpolation) sequentially. However, sequential registration is ill-suited for the case of images with few intersections. We propose a new methodology, which, regardless of the spatial configuration of the data, performs the three stages of registration, segmentation, and shape interpolation from spaced and misaligned images simultaneously. We integrate these three processes in a level set framework, in order to benefit from their synergistic interactions. We also propose a new registration method that exploits segmentation information rather than pixel intensities, and that accounts for the global shape of the object of interest, for increased robustness and accuracy. The accuracy of registration is compared against traditional mutual information based methods, and the total modeling framework is assessed against traditional sequential processing and validated on artificial, CT, and MRI data.

Integrated segmentation and interpolation of sparse data.

We address the two inherently related problems of segmentation and interpolation of 3D and 4D sparse data and propose a new method to integrate these stages in a level set framework. The interpolation process uses segmentation information rather than pixel intensities for increased robustness and accuracy. The method supports any spatial configurations of sets of 2D slices having arbitrary positions and orientations. We achieve this by introducing a new level set scheme based on the interpolation of the level set function by radial basis functions. The proposed method is validated quantitatively and/or subjectively on artificial data and MRI and CT scans and is compared against the traditional sequential approach, which interpolates the images first, using a state-of-the-art image interpolation method, and then segments the interpolated volume in 3D or 4D. In our experiments, the proposed framework yielded similar segmentation results to the sequential approach but provided a more robust and accurate interpolation. In particular, the interpolation was more satisfactory in cases of large gaps, due to the method taking into account the global shape of the object, and it recovered better topologies at the extremities of the shapes where the objects disappear from the image slices. As a result, the complete integrated framework provided more satisfactory shape reconstructions than the sequential approach.