Towards Confidential Computing: A Secure Cloud Architecture for Big Data Analytics and AI

Cloud computing provisions computer resources at a cost-effective way based on demand. Therefore it has become a viable solution for big data analytics and artificial intelligence which have been widely adopted in various domain science. Data security in certain fields such as biomedical research remains a major concern when moving their workflows to cloud, because cloud environments are generally outsourced which are more exposed to risks. We present a secure cloud architecture and describes how it enables workflow packaging and scheduling while keeping its data, logic and computation secure in transit, in use and at rest.

Quantum-inspired tensor network for Earth science

Deep Learning (DL) is one of many successful methodologies to extract informative patterns and insights from ever increasing noisy large-scale datasets (in our case, satellite images). However, DL models consist of a few thousand to millions of training parameters, and these training parameters require tremendous amount of electrical power for extracting informative patterns from noisy large-scale datasets (e.g., computationally expensive). Hence, we employ a quantum-inspired tensor network for compressing trainable parameters of physics-informed neural networks (PINNs) in Earth science. PINNs are DL models penalized by enforcing the law of physics; in particular, the law of physics is embedded in DL models. In addition, we apply tensor decomposition to HyperSpectral Images (HSIs) to improve their spectral resolution. A quantum-inspired tensor network is also the native formulation to efficiently represent and train quantum machine learning models on big datasets on GPU tensor cores. Furthermore, the key contribution of this paper is twofold: (I) we reduced a number of trainable parameters of PINNs by using a quantum-inspired tensor network, and (II) we improved the spectral resolution of remotely-sensed images by employing tensor decomposition. As a benchmark PDE, we solved Burger's equation. As practical satellite data, we employed HSIs of Indian Pine, USA and of Pavia University, Italy.

Dynamic Sensor Matching based on Geomagnetic Inertial Navigation

Optical sensors can capture dynamic environments and derive depth information in near real-time. The quality of these digital reconstructions is determined by factors like illumination, surface and texture conditions, sensing speed and other sensor characteristics as well as the sensor-object relations. Improvements can be obtained by using dynamically collected data from multiple sensors. However, matching the data from multiple sensors requires a shared world coordinate system. We present a concept for transferring multi-sensor data into a commonly referenced world coordinate system: the earth's magnetic field. The steady presence of our planetary magnetic field provides a reliable world coordinate system, which can serve as a reference for a position-defined reconstruction of dynamic environments. Our approach is evaluated using magnetic field sensors of the ZED 2 stereo camera from Stereolabs, which provides orientation relative to the North Pole similar to a compass. With the help of inertial measurement unit informations, each camera's position data can be transferred into the unified world coordinate system. Our evaluation reveals the level of quality possible using the earth magnetic field and allows a basis for dynamic and real-time-based applications of optical multi-sensors for environment detection.

Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers

The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottleneck screening the vast number of potential small molecules to shortlist lead compounds for antiviral drug development. New opportunities to accelerate drug discovery lie at the interface between machine learning methods, in this case developed for linear accelerators, and physics-based methods. The two in silico methods, each have their own advantages and limitations which, interestingly, complement each other. Here, we present an innovative method that combines both approaches to accelerate drug discovery. The scale of the resulting workflow is such that it is dependent on high performance computing. We have demonstrated the applicability of this workflow on four COVID-19 target proteins and our ability to perform the required large-scale calculations to identify lead compounds on a variety of supercomputers.

Using Supervised Learning to Classify Metadata of Research Data by Discipline of Research

Automated classification of metadata of research data by their discipline(s) of research can be used in scientometric research, by repository service providers, and in the context of research data aggregation services. Openly available metadata of the DataCite index for research data were used to compile a large training and evaluation set comprised of 609,524 records, which is published alongside this paper. These data allow to reproducibly assess classification approaches, such as tree-based models and neural networks. According to our experiments with 20 base classes (multi-label classification), multi-layer perceptron models perform best with a f1-macro score of 0.760 closely followed by Long Short-Term Memory models (f1-macro score of 0.755). A possible application of the trained classification models is the quantitative analysis of trends towards interdisciplinarity of digital scholarly output or the characterization of growth patterns of research data, stratified by discipline of research. Both applications perform at scale with the proposed models which are available for re-use.