Machine learning techniques have successfully been used to extract structural information such as the crystal space group from powder X-ray diffractograms. However, training directly on simulated diffractograms from databases such as the ICSD is challenging due to its limited size, class-inhomogeneity, and bias toward certain structure types. We propose an alternative approach of generating synthetic crystals with random coordinates by using the symmetry operations of each space group. Based on this approach, we demonstrate online training of deep ResNet-like models on up to a few million unique on-the-fly generated synthetic diffractograms per hour. For our chosen task of space group classification, we achieved a test accuracy of 79.9% on unseen ICSD structure types from most space groups. This surpasses the 56.1% accuracy of the current state-of-the-art approach of training on ICSD crystals directly. Our results demonstrate that synthetically generated crystals can be used to extract structural information from ICSD powder diffractograms, which makes it possible to apply very large state-of-the-art machine learning models in the area of powder X-ray diffraction. We further show first steps toward applying our methodology to experimental data, where automated XRD data analysis is crucial, especially in high-throughput settings. While we focused on the prediction of the space group, our approach has the potential to be extended to related tasks in the future.
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Real-time perception and motion planning are two crucial tasks for autonomous driving. While there are many research works focused on improving the performance of perception and motion planning individually, it is still not clear how a perception error may adversely impact the motion planning results. In this work, we propose a joint simulation framework with LiDAR-based perception and motion planning for real-time automated driving. Taking the sensor input from the CARLA simulator with additive noise, a LiDAR perception system is designed to detect and track all surrounding vehicles and to provide precise orientation and velocity information. Next, we introduce a new collision bound representation that relaxes the communication cost between the perception module and the motion planner. A novel collision checking algorithm is implemented using line intersection checking that is more efficient for long distance range in comparing to the traditional method of occupancy grid. We evaluate the joint simulation framework in CARLA for urban driving scenarios. Experiments show that our proposed automated driving system can execute at 25 Hz, which meets the real-time requirement. The LiDAR perception system has high accuracy within 20 meters when evaluated with the ground truth. The motion planning results in consistent safe distance keeping when tested in CARLA urban driving scenarios.
Standpoint EL is a multi-modal extension of the popular description logic EL that allows for the integrated representation of domain knowledge relative to diverse standpoints or perspectives. Advantageously, its satisfiability problem has recently been shown to be in PTime, making it a promising framework for large-scale knowledge integration. In this paper, we show that we can further push the expressivity of this formalism, arriving at an extended logic, called Standpoint EL+, which allows for axiom negation, role chain axioms, self-loops, and other features, while maintaining tractability. This is achieved by designing a satisfiability-checking deduction calculus, which at the same time addresses the need for practical algorithms. We demonstrate the feasibility of our calculus by presenting a prototypical Datalog implementation of its deduction rules.
Self-supervised video representation learning aimed at maximizing similarity between different temporal segments of one video, in order to enforce feature persistence over time. This leads to loss of pertinent information related to temporal relationships, rendering actions such as `enter' and `leave' to be indistinguishable. To mitigate this limitation, we propose Latent Time Navigation (LTN), a time-parameterized contrastive learning strategy that is streamlined to capture fine-grained motions. Specifically, we maximize the representation similarity between different video segments from one video, while maintaining their representations time-aware along a subspace of the latent representation code including an orthogonal basis to represent temporal changes. Our extensive experimental analysis suggests that learning video representations by LTN consistently improves performance of action classification in fine-grained and human-oriented tasks (e.g., on Toyota Smarthome dataset). In addition, we demonstrate that our proposed model, when pre-trained on Kinetics-400, generalizes well onto the unseen real world video benchmark datasets UCF101 and HMDB51, achieving state-of-the-art performance in action recognition.
Quantization is a widely adopted technique for deep neural networks to reduce the memory and computational resources required. However, when quantized, most models would need a suitable calibration process to keep their performance intact, which requires data from the target domain, such as a fraction of the dataset used in model training and model validation (i.e. calibration dataset). In this study, we investigate the use of synthetic data as a substitute for the calibration with real data for the quantization method. We propose a data generation method based on Generative Adversarial Networks that are trained prior to the model quantization step. We compare the performance of models quantized using data generated by StyleGAN2-ADA and our pre-trained DiStyleGAN, with quantization using real data and an alternative data generation method based on fractal images. Overall, the results of our experiments demonstrate the potential of leveraging synthetic data for calibration during the quantization process. In our experiments, the percentage of accuracy degradation of the selected models was less than 0.6%, with our best performance achieved on MobileNetV2 (0.05%). The code is available at: //github.com/ThanosM97/gsoc2022-openvino
In spatial regression models, spatial heterogeneity may be considered with either continuous or discrete specifications. The latter is related to delineation of spatially connected regions with homogeneous relationships between variables (spatial regimes). Although various regionalization algorithms have been proposed and studied in the field of spatial analytics, methods to optimize spatial regimes have been largely unexplored. In this paper, we propose two new algorithms for spatial regime delineation, two-stage K-Models and Regional-K-Models. We also extend the classic Automatic Zoning Procedure to spatial regression context. The proposed algorithms are applied to a series of synthetic datasets and two real-world datasets. Results indicate that all three algorithms achieve superior or comparable performance to existing approaches, while the two-stage K-Models algorithm largely outperforms existing approaches on model fitting, region reconstruction, and coefficient estimation. Our work enriches the spatial analytics toolbox to explore spatial heterogeneous processes.
How can we estimate the importance of nodes in a knowledge graph (KG)? A KG is a multi-relational graph that has proven valuable for many tasks including question answering and semantic search. In this paper, we present GENI, a method for tackling the problem of estimating node importance in KGs, which enables several downstream applications such as item recommendation and resource allocation. While a number of approaches have been developed to address this problem for general graphs, they do not fully utilize information available in KGs, or lack flexibility needed to model complex relationship between entities and their importance. To address these limitations, we explore supervised machine learning algorithms. In particular, building upon recent advancement of graph neural networks (GNNs), we develop GENI, a GNN-based method designed to deal with distinctive challenges involved with predicting node importance in KGs. Our method performs an aggregation of importance scores instead of aggregating node embeddings via predicate-aware attention mechanism and flexible centrality adjustment. In our evaluation of GENI and existing methods on predicting node importance in real-world KGs with different characteristics, GENI achieves 5-17% higher NDCG@100 than the state of the art.
Medical image segmentation requires consensus ground truth segmentations to be derived from multiple expert annotations. A novel approach is proposed that obtains consensus segmentations from experts using graph cuts (GC) and semi supervised learning (SSL). Popular approaches use iterative Expectation Maximization (EM) to estimate the final annotation and quantify annotator's performance. Such techniques pose the risk of getting trapped in local minima. We propose a self consistency (SC) score to quantify annotator consistency using low level image features. SSL is used to predict missing annotations by considering global features and local image consistency. The SC score also serves as the penalty cost in a second order Markov random field (MRF) cost function optimized using graph cuts to derive the final consensus label. Graph cut obtains a global maximum without an iterative procedure. Experimental results on synthetic images, real data of Crohn's disease patients and retinal images show our final segmentation to be accurate and more consistent than competing methods.
High spectral dimensionality and the shortage of annotations make hyperspectral image (HSI) classification a challenging problem. Recent studies suggest that convolutional neural networks can learn discriminative spatial features, which play a paramount role in HSI interpretation. However, most of these methods ignore the distinctive spectral-spatial characteristic of hyperspectral data. In addition, a large amount of unlabeled data remains an unexploited gold mine for efficient data use. Therefore, we proposed an integration of generative adversarial networks (GANs) and probabilistic graphical models for HSI classification. Specifically, we used a spectral-spatial generator and a discriminator to identify land cover categories of hyperspectral cubes. Moreover, to take advantage of a large amount of unlabeled data, we adopted a conditional random field to refine the preliminary classification results generated by GANs. Experimental results obtained using two commonly studied datasets demonstrate that the proposed framework achieved encouraging classification accuracy using a small number of data for training.
Multi-view networks are ubiquitous in real-world applications. In order to extract knowledge or business value, it is of interest to transform such networks into representations that are easily machine-actionable. Meanwhile, network embedding has emerged as an effective approach to generate distributed network representations. Therefore, we are motivated to study the problem of multi-view network embedding, with a focus on the characteristics that are specific and important in embedding this type of networks. In our practice of embedding real-world multi-view networks, we identify two such characteristics, which we refer to as preservation and collaboration. We then explore the feasibility of achieving better embedding quality by simultaneously modeling preservation and collaboration, and propose the mvn2vec algorithms. With experiments on a series of synthetic datasets, an internal Snapchat dataset, and two public datasets, we further confirm the presence and importance of preservation and collaboration. These experiments also demonstrate that better embedding can be obtained by simultaneously modeling the two characteristics, while not over-complicating the model or requiring additional supervision.
Spectral clustering is a leading and popular technique in unsupervised data analysis. Two of its major limitations are scalability and generalization of the spectral embedding (i.e., out-of-sample-extension). In this paper we introduce a deep learning approach to spectral clustering that overcomes the above shortcomings. Our network, which we call SpectralNet, learns a map that embeds input data points into the eigenspace of their associated graph Laplacian matrix and subsequently clusters them. We train SpectralNet using a procedure that involves constrained stochastic optimization. Stochastic optimization allows it to scale to large datasets, while the constraints, which are implemented using a special-purpose output layer, allow us to keep the network output orthogonal. Moreover, the map learned by SpectralNet naturally generalizes the spectral embedding to unseen data points. To further improve the quality of the clustering, we replace the standard pairwise Gaussian affinities with affinities leaned from unlabeled data using a Siamese network. Additional improvement can be achieved by applying the network to code representations produced, e.g., by standard autoencoders. Our end-to-end learning procedure is fully unsupervised. In addition, we apply VC dimension theory to derive a lower bound on the size of SpectralNet. State-of-the-art clustering results are reported on the Reuters dataset. Our implementation is publicly available at //github.com/kstant0725/SpectralNet .
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