Visual and computational analysis of structure-activity relationships in high-throughput screening data

Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. This paper reviews recent work in visualisation and data mining that can be used to develop structure-activity relationships from such chemical/biological datasets

Disrupting 3D printing of medicines with machine learning.

3D printing (3DP) is a progressive technology capable of transforming pharmaceutical development. However, despite its promising advantages, its transition into clinical settings remains slow. To make the vital leap to mainstream clinical practice and improve patient care, 3DP must harness modern technologies. Machine learning (ML), an influential branch of artificial intelligence, may be a key partner for 3DP. Together, 3DP and ML can utilise intelligence based on human learning to accelerate drug product development, ensure stringent quality control (QC), and inspire innovative dosage-form design. With ML's capabilities, streamlined 3DP drug delivery could mark the next era of personalised medicine. This review details how ML can be applied to elevate the 3DP of pharmaceuticals and importantly, how it can expedite 3DP's integration into mainstream healthcare

Review of automated time series forecasting pipelines

Time series forecasting is fundamental for various use cases in different domains such as energy systems and economics. Creating a forecasting model for a specific use case requires an iterative and complex design process. The typical design process includes the five sections (1) data pre-processing, (2) feature engineering, (3) hyperparameter optimization, (4) forecasting method selection, and (5) forecast ensembling, which are commonly organized in a pipeline structure. One promising approach to handle the ever-growing demand for time series forecasts is automating this design process. The present paper, thus, analyzes the existing literature on automated time series forecasting pipelines to investigate how to automate the design process of forecasting models. Thereby, we consider both Automated Machine Learning (AutoML) and automated statistical forecasting methods in a single forecasting pipeline. For this purpose, we firstly present and compare the proposed automation methods for each pipeline section. Secondly, we analyze the automation methods regarding their interaction, combination, and coverage of the five pipeline sections. For both, we discuss the literature, identify problems, give recommendations, and suggest future research. This review reveals that the majority of papers only cover two or three of the five pipeline sections. We conclude that future research has to holistically consider the automation of the forecasting pipeline to enable the large-scale application of time series forecasting

Small business innovation research. Abstracts of 1988 phase 1 awards

Non-proprietary proposal abstracts of Phase 1 Small Business Innovation Research (SBIR) projects supported by NASA are presented. Projects in the fields of aeronautical propulsion, aerodynamics, acoustics, aircraft systems, materials and structures, teleoperators and robots, computer sciences, information systems, data processing, spacecraft propulsion, bioastronautics, satellite communication, and space processing are covered

Combining SOA and BPM Technologies for Cross-System Process Automation

This paper summarizes the results of an industry case study that introduced a cross-system business process automation solution based on a combination of SOA and BPM standard technologies (i.e., BPMN, BPEL, WSDL). Besides discussing major weaknesses of the existing, custom-built, solution and comparing them against experiences with the developed prototype, the paper presents a course of action for transforming the current solution into the proposed solution. This includes a general approach, consisting of four distinct steps, as well as specific action items that are to be performed for every step. The discussion also covers language and tool support and challenges arising from the transformation

Review of automated time series forecasting pipelines

Time series forecasting is fundamental for various use cases in different domains such as energy systems and economics. Creating a forecasting model for a specific use case requires an iterative and complex design process. The typical design process includes the five sections (1) data pre-processing, (2) feature engineering, (3) hyperparameter optimization, (4) forecasting method selection, and (5) forecast ensembling, which are commonly organized in a pipeline structure. One promising approach to handle the ever-growing demand for time series forecasts is automating this design process. The present paper, thus, analyzes the existing literature on automated time series forecasting pipelines to investigate how to automate the design process of forecasting models. Thereby, we consider both Automated Machine Learning (AutoML) and automated statistical forecasting methods in a single forecasting pipeline. For this purpose, we firstly present and compare the proposed automation methods for each pipeline section. Secondly, we analyze the automation methods regarding their interaction, combination, and coverage of the five pipeline sections. For both, we discuss the literature, identify problems, give recommendations, and suggest future research. This review reveals that the majority of papers only cover two or three of the five pipeline sections. We conclude that future research has to holistically consider the automation of the forecasting pipeline to enable the large-scale application of time series forecasting

The State of the Art in Creating Visualization Corpora for Automated Chart Analysis

We present a state-of-the-art report on visualization corpora in automated chart analysis research. We survey 56 papers that created or used a visualization corpus as the input of their research techniques or systems. Based on a multi-level task taxonomy that identifies the goal, method, and outputs of automated chart analysis, we examine the property space of existing chart corpora along five dimensions: format, scope, collection method, annotations, and diversity. Through the survey, we summarize common patterns and practices of creating chart corpora, identify research gaps and opportunities, and discuss the desired properties of future benchmark corpora and the required tools to create them.Comment: To appear at EuroVis 202

Optimized Biosignals Processing Algorithms for New Designs of Human Machine Interfaces on Parallel Ultra-Low Power Architectures

The aim of this dissertation is to explore Human Machine Interfaces (HMIs) in a variety of biomedical scenarios. The research addresses typical challenges in wearable and implantable devices for diagnostic, monitoring, and prosthetic purposes, suggesting a methodology for tailoring such applications to cutting edge embedded architectures. The main challenge is the enhancement of high-level applications, also introducing Machine Learning (ML) algorithms, using parallel programming and specialized hardware to improve the performance. The majority of these algorithms are computationally intensive, posing significant challenges for the deployment on embedded devices, which have several limitations in term of memory size, maximum operative frequency, and battery duration. The proposed solutions take advantage of a Parallel Ultra-Low Power (PULP) architecture, enhancing the elaboration on specific target architectures, heavily optimizing the execution, exploiting software and hardware resources. The thesis starts by describing a methodology that can be considered a guideline to efficiently implement algorithms on embedded architectures. This is followed by several case studies in the biomedical field, starting with the analysis of a Hand Gesture Recognition, based on the Hyperdimensional Computing algorithm, which allows performing a fast on-chip re-training, and a comparison with the state-of-the-art Support Vector Machine (SVM); then a Brain Machine Interface (BCI) to detect the respond of the brain to a visual stimulus follows in the manuscript. Furthermore, a seizure detection application is also presented, exploring different solutions for the dimensionality reduction of the input signals. The last part is dedicated to an exploration of typical modules for the development of optimized ECG-based applications

An Enhanced Web Data Learning Method for Integrating Item, Tag and Value for Mining Web Contents

The Proposed System Analyses the scopes introduced by Web 2.0 and collaborative tagging systems, several challenges have to be addressed too, notably, the problem of information overload. Recommender systems are among the most successful approaches for increasing the level of relevant content over the 201C;noise.201D; Traditional recommender systems fail to address the requirements presented in collaborative tagging systems. This paper considers the problem of item recommendation in collaborative tagging systems. It is proposed to model data from collaborative tagging systems with three-mode tensors, in order to capture the three-way correlations between users, tags, and items. By applying multiway analysis, latent correlations are revealed, which help to improve the quality of recommendations. Moreover, a hybrid scheme is proposed that additionally considers content-based information that is extracted from items. We propose an advanced data mining method using SVD that combines both tag and value similarity, item and user preference. SVD automatically extracts data from query result pages by first identifying and segmenting the query result records in the query result pages and then aligning the segmented query result records into a table, in which the data values from the same attribute are put into the same column. Specifically, we propose new techniques to handle the case when the query result records based on user preferences, which may be due to the presence of auxiliary information, such as a comment, recommendation or advertisement, and for handling any nested-structure that may exist in the query result records

Second CLIPS Conference Proceedings, volume 1

Topics covered at the 2nd CLIPS Conference held at the Johnson Space Center, September 23-25, 1991 are given. Topics include rule groupings, fault detection using expert systems, decision making using expert systems, knowledge representation, computer aided design and debugging expert systems