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Advancements in Hand-Drawn Chemical Structure Recognition through an Enhanced DECIMER Architecture
(2024)
Accurate recognition of hand-drawn chemical structures is crucial for digitising hand-written chemical information found in traditional laboratory notebooks or for facilitating stylus-based structure entry on tablets or smartphones. However, the inherent variability in hand-drawn structures poses challenges for existing Optical Chemical Structure Recognition (OCSR) software. To address this, we present an enhanced Deep lEarning for Chemical ImagE Recognition (DECIMER) architecture that leverages a combination of Convolutional Neural Networks (CNNs) and Transformers to improve the recognition of hand-drawn chemical structures. The model incorporates an EfficientNetV2 CNN encoder that extracts features from hand-drawn images, followed by a Transformer decoder that converts the extracted features into Simplified Molecular Input Line Entry System (SMILES) strings. Our models were trained using synthetic hand-drawn images generated by RanDepict, a tool for depicting chemical structures with different style elements. To evaluate the model's performance, a benchmark was performed using a real-world dataset of hand-drawn chemical structures. The results indicate that our improved DECIMER architecture exhibits a significantly enhanced recognition accuracy compared to other approaches.
Allgemeines Verwaltungsrecht
(2020)
Allgemeines Verwaltungsrecht
(2015)
Allgemeines Verwaltungsrecht
(2012)
Allgemeines Verwaltungsrecht
(2010)
Inspired by the super-human performance of deep learning models in playing the game of Go after being presented with virtually unlimited training data, we looked into areas in chemistry where similar situations could be achieved. Encountering large amounts of training data in chemistry is still rare, so we turned to two areas where realistic training data can be fabricated in large quantities, namely a) the recognition of machine-readable structures from images of chemical diagrams and b) the conversion of IUPAC(-like) names into structures and vice versa. In this talk, we outline the challenges, technical implementation and results of this study.
Optical Chemical Structure Recognition (OCSR): Vast amounts of chemical information remain hidden in the primary literature and have yet to be curated into open-access databases. To automate the process of extracting chemical structures from scientific papers, we developed the DECIMER.ai project. This open-source platform provides an integrated solution for identifying, segmenting, and recognising chemical structure depictions in scientific literature. DECIMER.ai comprises three main components: DECIMER-Segmentation, which utilises a Mask-RCNN model to detect and segment images of chemical structure depictions; DECIMER-Image Classifier EfficientNet-based classification model identifies which images contain chemical structures and DECIMER-Image Transformer which acts as an OCSR engine which combines an encoder-decoder model to convert the segmented chemical structure images into machine-readable formats, like the SMILES string.
DECIMER.ai is data-driven, relying solely on the training data to make accurate predictions without hand-coded rules or assumptions. The latest model was trained with 127 million structures and 483 million depictions (4 different per structure) on Google TPU-V4 VMs
Name to Structure Conversion: The conversion of structures to IUPAC(-like) or systematic names has been solved algorithmically or rule-based in satisfying ways. This fact, on the other side, provided us with an opportunity to generate a name-structure training pair at a very large scale to train a proof-of-concept transformer network and evaluate its performance.
In this work, the largest model was trained using almost one billion SMILES strings. The Lexichem software utility from OpenEye was employed to generate the IUPAC names used in the training process. STOUT V2 was trained on Google TPU-V4 VMs. The model's accuracy was validated through one-to-one string matching, BLEU scores, and Tanimoto similarity calculations. To further verify the model's reliability, every IUPAC name generated by STOUT V2 was analysed for accuracy and retranslated using OPSIN, a widely used open-source software for converting IUPAC names to SMILES. This additional validation step confirmed the high fidelity of STOUT V2's translations.
An Augmented Multiphase Rail Launcher With a Modular Design: Extended Setup and Muzzle Fed Operation
(2024)
An automated pipeline for comprehensive calculation of intermolecular interaction energies based on molecular force-fields using the Tinker molecular modelling package is presented. Starting with non-optimized chemically intuitive monomer structures, the pipeline allows the approximation of global minimum energy monomers and dimers, configuration sampling for various monomer-monomer distances, estimation of coordination numbers by molecular dynamics simulations, and the evaluation of differential pair interaction energies. The latter are used to derive Flory-Huggins parameters and isotropic particle-particle repulsions for Dissipative Particle Dynamics (DPD). The computational results for force fields MM3, MMFF94, OPLSAA and AMOEBA09 are analyzed with Density Functional Theory (DFT) calculations and DPD simulations for a mixture of the non-ionic polyoxyethylene alkyl ether surfactant C10E4 with water to demonstrate the usefulness of the approach.
An automated pipeline for comprehensive calculation of intermolecular interaction energies based on molecular force-fields using the Tinker molecular modelling package is presented. Starting with non-optimized chemically intuitive monomer structures, the pipeline allows the approximation of global minimum energy monomers and dimers, configuration sampling for various monomer-monomer distances, estimation of coordination numbers by molecular dynamics simulations, and the evaluation of differential pair interaction energies. The latter are used to derive Flory-Huggins parameters and isotropic particle-particle repulsions for Dissipative Particle Dynamics (DPD). The computational results for force fields MM3, MMFF94, OPLS-AA and AMOEBA09 are analyzed with Density Functional Theory (DFT) calculations and DPD simulations for a mixture of the non-ionic polyoxyethylene alkyl ether surfactant C10E4 with water to demonstrate the usefulness of the approach.
An Geiz ist gar nichts geil
(2018)
With ongoing developments in the field of smart cities and digitalization in general, data is becoming a driving factor and value stream for new and existing economies alike. However, there exists an increasing centralization and monopolization of data holders and service providers, especially in the form of the big US-based technology companies in the western world and central technology providers with close ties to the government in the Asian regions. Self Sovereign Identity (SSI) provides the technical building blocks to create decentralized data-driven systems, which bring data autonomy back to the users. In this paper we propose a system in which the combination of SSI and token economy based incentivisation strategies makes it possible to unlock the potential value of data-pools without compromising the data autonomy of the users.
Die Neuberechnung der Kühllast von Gebäuden im Bestand wird immer dann nötig, wenn sich größere Nutzungsänderungen ergeben. Dabei ist die Datenlagen zur Bausubstanz und dem Aufbau der Umschließungsflächen meist unzureichend für die Eingabe in die Berechnungsalgorithmen nach VDI 2078:2015-06. Der Artikel analysiert an einem denkmalgeschützten Verwaltungsgebäude die wichtigsten Einflussfaktoren auf die Kühllast. Dabei wir auch ein Vergleich zur lange gültigen Vorgängerrichtline von 1996 durchgeführt.
Analysis of future development opportunities for OIS (Office Information Systems) methods and tools.
(1992)
This paper analyses the status quo of large-scale decision making combined with the possibility of blockchain as an underlying decentralized architecture to govern common pool resources in a collective manner and evaluates them according to their requirements and features (technical and non-technical). Due to an increasing trend in the distribution of knowledge and an increasing amount of information, the combination of these decentralized technologies and approaches, can not only be beneficial for consortial governance using blockchain but can also help communities to govern common goods and resources. Blockchain and its trust-enhancing properties can potenitally be a catalysator for more collaborative behavior among participants and may lead to new insights about collective action and CPRs.
Hydrogen concentrations in ZnO single crystals exposing different surfaces have been determined to be in the range of (0.02–0.04) at.% with an error of ±0.01 at.% using nuclear reaction analysis. In the subsurface region, the hydrogen concentration has been determined to be higher by up to a factor of 10. In contrast to the hydrogen in the bulk, part of the subsurface hydrogen is less strongly bound, can be removed by heating to 550°C, and reaccommodated by loading with atomic hydrogen. By exposing the ZnO(10-10) surface to water above room temperature and to atomic hydrogen, respectively, hydroxylation with the same coverage of hydrogen is observed.
Anatomie des Krieges
(2003)
Purpose
Although courage has generally been understood as a powerful virtue, research to establish it as a psychological construct is in its infancy. We examined courage in organizations against the backdrop of positive psychology with a design in the Grounded Theory tradition that connects Positive Organizational Behavior and Positive Organizational Scholarship.
Method
The sample consists of organizations that define courage in their mission statement and organizations without such a definition. It includes employees and executives, exploring workplace courage on the macro as well as the micro level. Eleven organizations and 23 participants contributed to the interview study.
Results
Applying Glaser's theoretical coding, specifically the C-family, we propose that courage arises from a decisional conflict in three major domains: the self, social interaction, and performance. It is located on a continuum between apathy and foolhardiness and can take on reactive, proactive, or autonomous forms. Whether and to what extent courage manifests, is a dynamic process contingent upon organizational structure, culture, and communication climate as well as individual cognitiveaffective personality systems.
Limitations
The model depicts the complexity of the phenomenon, rather than details of its individual components. It goes beyond pre-defined categories and prevailing definitions.
Implications
Modern organizations are characterized by volatility, uncertainty, complexity, and ambiguity (VUCA).
Courage is crucial in such an environment and can be systematically fostered across the whole human
resource management cycle.
Value
The study advances theory building on courage in the workplace and highlights its potential to be
measured, developed and managed for more effective work performance.
Selbstständig und selbstbestimmt essen und trinken zu können gehört zu den Grundbedürfnissen des Menschen und wird den Aktivitäten des täglichen Lebens (ATLs) zugeordnet. Körperliche Beeinträchtigungen, die mit Funktionsverlusten in Armen, Händen und ggf. der Beweglichkeit des Oberkörpers einhergehen, schränken die selbstständige Nahrungszufuhr erheblich ein. Die Betroffenen sind darauf angewiesen, dass ihnen Getränke und Mahlzeiten zubereitet, bereitgestellt und angereicht werden. Zu dieser Personengruppe gehören Menschen mit querschnittbedingter Tetraplegie, Multiple Sklerose, Muskeldystrophie und Erkrankungen mit ähnlichen Auswirkungen. Derzeit gibt es verschiedene assistive Technologien, die das selbstständige Essen und Trinken wieder ermöglichen sollen.Wie aber muss ein Interaktionsdesign für einen Roboterarm gestaltet sein, damit er von den Betroffenen zur Nahrungsaufnahme genutzt werden kann? Welche Anforderungen gibt es und welche Aspekte sind in Bezug auf die Akzeptanz eines Roboterarms zu berücksichtigen?
Künstliche Intelligenz (KI) ermöglicht es, komplexe Zusammenhänge und Muster aus großen Datenmengen zu extrahieren und in einem statistischen Modell zu erfassen. Dieses KI-Modell kann anschließend Aussagen über zukünftig auftretende Daten treffen. Mit dem zunehmenden Einsatz von Künstlicher Intelligenz rücken solche Systeme auch immer mehr ins Visier von Cyberkriminellen. Der Artikel beschreibt umfassend Angriffsszenarien und mögliche Abwehrmaßnahmen.
Anti-Spam Technologie
(2004)
Arabische Notizen
(2011)
"Arabische Notizen" erläutert ein Konzept für praxisgerechte Hochschulausbildung, IT-Anwendungen im arabischen Kontext, die Zusammenarbeit von Hochschule und Wirtschaft in Deutschland, Libyen, Ägypten und Syrien.
Hintergrundberichte, Tagebuchauszüge und Fotos wecken Verständnis für die sensible MENA(Middle East North Africa)-Region.
Fallbeispiele und Infografiken gewähren Einblick in Enterprise Content Management, Social Media und Mobile Business
Arbeit unter Strom
(2017)
Arbeitsmarktuntersuchung zur Berufsrückkehr von Frauen im Land Bremen - Eine Potentialabschätzung
(1989)
Arme Griechen
(2018)
Article 134 TFEU
(2023)
Article 135 TFEU
(2023)