Low-cost machine learning approach to the prediction of transition metal phosphor excited state properties

Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab initio methods such as time-dependent density functional theory (TDDFT) both from an accuracy and a computational cost perspective, complicating high throughput virtual screening (HTVS). We instead leverage low-cost machine learning (ML) models to predict the excited state properties of photoactive iridium complexes. We use experimental data of 1,380 iridium complexes to train and evaluate the ML models and identify the best-performing and most transferable models to be those trained on electronic structure features from low-cost density functional theory tight binding calculations. Using these models, we predict the three excited state properties considered, mean emission energy of phosphorescence, excited state lifetime, and emission spectral integral, with accuracy competitive with or superseding TDDFT. We conduct feature importance analysis to identify which iridium complex attributes govern excited state properties and we validate these trends with explicit examples. As a demonstration of how our ML models can be used for HTVS and the acceleration of chemical discovery, we curate a set of novel hypothetical iridium complexes and identify promising ligands for the design of new phosphors

Lung Cancer Detection Using Artificial Neural Network

In this paper, we developed an Artificial Neural Network (ANN) for detect the absence or presence of lung cancer in human body. Symptoms were used to diagnose the lung cancer, these symptoms such as Yellow fingers, Anxiety, Chronic Disease, Fatigue, Allergy, Wheezing, Coughing, Shortness of Breath, Swallowing Difficulty and Chest pain. They were used and other information about the person as input variables for our ANN. Our ANN established, trained, and validated using data set, which its title is “survey lung cancer”. Model evaluation showed that the ANN model is able to detect the absence or presence of lung cancer with 96.67 % accuracy

Analysis of group evolution prediction in complex networks

In the world, in which acceptance and the identification with social communities are highly desired, the ability to predict evolution of groups over time appears to be a vital but very complex research problem. Therefore, we propose a new, adaptable, generic and mutli-stage method for Group Evolution Prediction (GEP) in complex networks, that facilitates reasoning about the future states of the recently discovered groups. The precise GEP modularity enabled us to carry out extensive and versatile empirical studies on many real-world complex / social networks to analyze the impact of numerous setups and parameters like time window type and size, group detection method, evolution chain length, prediction models, etc. Additionally, many new predictive features reflecting the group state at a given time have been identified and tested. Some other research problems like enriching learning evolution chains with external data have been analyzed as well

Big-Data-Driven Materials Science and its FAIR Data Infrastructure

This chapter addresses the forth paradigm of materials research -- big-data driven materials science. Its concepts and state-of-the-art are described, and its challenges and chances are discussed. For furthering the field, Open Data and an all-embracing sharing, an efficient data infrastructure, and the rich ecosystem of computer codes used in the community are of critical importance. For shaping this forth paradigm and contributing to the development or discovery of improved and novel materials, data must be what is now called FAIR -- Findable, Accessible, Interoperable and Re-purposable/Re-usable. This sets the stage for advances of methods from artificial intelligence that operate on large data sets to find trends and patterns that cannot be obtained from individual calculations and not even directly from high-throughput studies. Recent progress is reviewed and demonstrated, and the chapter is concluded by a forward-looking perspective, addressing important not yet solved challenges.Comment: submitted to the Handbook of Materials Modeling (eds. S. Yip and W. Andreoni), Springer 2018/201

Avatud lähtekoodiga tarkvaraprojektide vearaportite ja tehniliste sõltuvuste haldamise analüüsimine

Nüüdisaegses tarkvaraarenduses kasutatakse avatud lähtekoodiga tarkvara komponente, et vähendada korratava töö hulka. Tarkvaraarendajad lisavad vaba lähtekoodiga komponente oma projektidesse, omamata ülevaadet kasutatud komponentide arendamisest ja hooldamisest. Selle töö eesmärk on analüüsida tarkvaraprojektide vearaporteid ja sõltuvuste haldamist ning arendada välja kohased meetodid. Tarkvaraprojektides kasutatakse töö organiseerimiseks veahaldussüsteeme, mille abil hallatakse tööülesandeid, vearaporteid ja uusi kasutajanõudeid. Enamat kui 4000 avatud lähtekoodiga projekti analüüsides selgus, et paljud vearaportid jäävad pikaks ajaks lahendamata. Muu hulgas võib nii ka mõni kriitiline turvaviga parandamata jääda. Doktoritöös arendatakse välja meetod, mis võimaldab automaatselt hinnata vearaporti lahendamiseks kuluvat aega. Meetod põhineb veahaldussüsteemi talletunud andmete analüüsil. Vearaporti eluaja hindamine aitab projektiosalistel prioriseerida tööülesandeid ja planeerida ressursse. Töö teises osas uuritakse, kuidas avatud lähtekoodiga projektide koodis kolmanda poole komponente kasutatakse. Tarkvaraarendajad kasutavad varem väljaarendatud komponente, et kiirendada arendust ja vähendada korratava töö hulka. Samamoodi kasutavad spetsiifilised komponendid veel omakorda teisi komponente, misläbi moodustub komponentide vaheliste seoste kaudu sõltuvuslik võrgustik. Selles doktoritöös analüüsitakse sõltuvuste võrgustikku populaarsete programmeerimiskeelte näidetel. Töö käigus arendatud meetod on rakendatav sõltuvuste võrgustiku struktuuri ja kasvu analüüsimiseks. Töös demonstreeritakse, kuidas võrgustiku struktuuri analüüsi abil saab hinnata tarkvaraprojektide riski hõlmata sõltuvusahela kaudu mõni turvaviga. Doktoritöös arendatud meetodid ja tulemused aitavad avatud lähtekoodiga projektide vearaportite ja tehniliste sõltuvuste haldamise praktikat läbipaistvamaks muuta.Modern software development relies on open-source software to facilitate reuse and reduce redundant work. Software developers use open-source packages in their projects without having insights into how these components are being developed and maintained. The aim of this thesis is to develop approaches for analyzing issue and dependency management in software projects. Software projects organize their work with issue trackers, tools for tracking issues such as development tasks, bug reports, and feature requests. By analyzing issue handling in more than 4,000 open-source projects, we found that many issues are left open for long periods of time, which can result in bugs and vulnerabilities not being fixed in a timely manner. This thesis proposes a method for predicting the amount of time it takes to resolve an issue by using the historical data available in issue trackers. Methods for predicting issue lifetime can help software project managers to prioritize issues and allocate resources accordingly. Another problem studied in this thesis is how software dependencies are used. Software developers often include third-party open-source software packages in their project code as a dependency. The included dependencies can also have their own dependencies. A complex network of dependency relationships exists among open-source software packages. This thesis analyzes the structure and the evolution of dependency networks of three popular programming languages. We propose an approach to measure the growth and the evolution of dependency networks. This thesis demonstrates that dependency network analysis can quantify what is the likelihood of acquiring vulnerabilities through software packages and how it changes over time. The approaches and findings developed here could help to bring transparency into open-source projects with respect to how issues are handled, or dependencies are updated

Enhancing the stability of Organic Photovoltaics through Machine Learning

A machine learning approach for extracting information from organic photovoltaic (OPV) solar cell data is presented. A database consisting of 1850 entries of device characteristics, performance and stability data is utilised and a sequential minimal optimisation regression (SMOreg) model is employed as a means of determining the most influential factors governing the solar cell stability and power conversion efficiency (PCE). This is achieved through the analysis of the acquired SMOreg model in terms of the attribute weights. Significantly, the analysis presented allows for identification of materials which could lead to improvements in stability and PCE for each thin film in the device architecture, as well as highlighting the role of different stress factors in the degradation of OPVs. It is found that, for tests conducted under ISOS-L protocols the choice of light spectrum and the active layer material significantly govern the stability, whilst for tests conducted under ISOS-D protocols, the primary attributes are material and encapsulation dependent. The reported approach affords a rapid and efficient method of applying machine learning to enable material identification that possess the best stability and performance. Ultimately, researchers and industries will be able to obtain invaluable information for developing future OPV technologies so that can be realised in a significantly shorter period by reducing the need for time-consuming experimentation and optimisation