Translation of Organic Compound to 2D Graphical Representation using SDT

IUPAC (The International Union of Pure and Applied Chemistry) customary is employed to explain structure and characteristic of chemical compound. This paper describes translation of IUPAC (International Union of Pure and Applied Chemistry) name into Two-dimensional structure of substance that consists of graphical entities. OpenGL graphical language is wont to generate graphical structure of IUPAC name. Chemical names square measure a typical manner of act chemical structure data. Basic graphical entities square measure wont to generate 2nd graphical structure of IUPAC name from Intermediate Graphical Language. computer file is generated on analyzing IUPAC name. computer file is OpenGL graphical functions to show graphical entities. This translation is achieved victimisation Syntax – Directed Translation theme by associating linguistics action. This offers internet 2nd graphical illustration of IUPAC name. This paper proposes a strategy for achieving this translation. DOI: 10.17762/ijritcc2321-8169.150512

A Failed Encounter in Mathematics and Chemistry: The Folded Models of van ‘t Hoff and Sachse

Three-dimensional material models of molecules were used throughout the 19th century, either functioning as a mere representation or opening new epistemic horizons. In this paper, two case studies are examined: the 1875 models of van ‘t Hoff and the 1890 models of Sachse. What is unique in these two case studies is that both models were not only folded, but were also conceptualized mathematically. When viewed in light of the chemical research of that period not only were both of these aspects, considered in their singularity, exceptional, but also taken together may be thought of as a subversion of the way molecules were chemically investigated in the 19th century. Concentrating on this unique shared characteristic in the models of van ‘t Hoff and the models of Sachse, this paper deals with the shifts and displacements between their operational methods and existence: between their technical and epistemological aspects and the fact that they were folded, which was forgotten or simply ignored in the subsequent development of chemistry

SELFIES and the future of molecular string representations

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the design of new molecules. The machine needs to read and write fluently in a chemical language for each of these tasks. Strings are a common tool to represent molecular graphs, and the most popular molecular string representation, SMILES, has powered cheminformatics since the late 1980s. However, in the context of AI and ML in chemistry, SMILES has several shortcomings -- most pertinently, most combinations of symbols lead to invalid results with no valid chemical interpretation. To overcome this issue, a new language for molecules was introduced in 2020 that guarantees 100\% robustness: SELFIES (SELF-referencIng Embedded Strings). SELFIES has since simplified and enabled numerous new applications in chemistry. In this manuscript, we look to the future and discuss molecular string representations, along with their respective opportunities and challenges. We propose 16 concrete Future Projects for robust molecular representations. These involve the extension toward new chemical domains, exciting questions at the interface of AI and robust languages and interpretability for both humans and machines. We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science.Comment: 34 pages, 15 figures, comments and suggestions for additional references are welcome

SELFIES and the future of molecular string representations

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the design of new molecules. The machine needs to read and write fluently in a chemical language for each of these tasks. Strings are a common tool to represent molecular graphs, and the most popular molecular string representation, SMILES, has powered cheminformatics since the late 1980s. However, in the context of AI and ML in chemistry, SMILES has several shortcomings -- most pertinently, most combinations of symbols lead to invalid results with no valid chemical interpretation. To overcome this issue, a new language for molecules was introduced in 2020 that guarantees 100\% robustness: SELFIES (SELF-referencIng Embedded Strings). SELFIES has since simplified and enabled numerous new applications in chemistry. In this manuscript, we look to the future and discuss molecular string representations, along with their respective opportunities and challenges. We propose 16 concrete Future Projects for robust molecular representations. These involve the extension toward new chemical domains, exciting questions at the interface of AI and robust languages and interpretability for both humans and machines. We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science

Paraphrase or parasite? The Semiotic Stories of Translation

Translation, for Saussure, assumed the codified rule of language respecting the difference between synchronic and diachronic linguistics. Translation may be regarded as a theoretical possibility, though impossible for the creative speech of language speakers. Peirce’s logical semiotics reasoned the linguistic-and-cultural (linguïcultural) interpretants of received signs. Semiotranslation is a semiotic game to change the symbiosis of two languages into one language. Identified with both Saussure and Peirce, Jakobson’s intralingual, interlingual, and intersemiotic forms of translation propose rewording, translation proper, and transmutation. Peirce’s semiosis creates simple and complex symbols but navigates between translation, semiotranslation, and transduction. Translation derives from the para-functions of replicas in “paraphrase” and “parasite” to signify the multiplicity of ideas and trends in biotranslation. The source text can be re-organized into the iconic activity of Saussurean paraphrase; or the target text can be indexically recontextualized in the parasitical evolution of Peirce’s instinct and facts of life applied to arts — neither approaching pure science.publishedVersio

Ontology based model framework for conceptual design of treatment flow sheets

The primary objective of wastewater treatment is the removal of pollutants to meet given legal effluent standards. To further reduce operators costs additional recovery of resources and energy is desired by industrial and municipal wastewater treatment. Hence the objective in early stage of planning of treatment facilities lies in the identification and evaluation of promising configurations of treatment units. Obviously this early stage of planning may best be supported by software tools to be able to deal with a variety of different treatment configurations. In chemical process engineering various design tools are available that automatically identify feasible process configurations for the purpose to obtain desired products from given educts. In contrast, the adaptation of these design tools for the automatic generation of treatment unit configurations (process chains) to achieve preset effluent standards is hampered by the following three reasons. First, pollutants in wastewater are usually not defined as chemical substances but by compound parameters according to equal properties (e.g. all particulate matter). Consequently the variation of a single compound parameter leads to a change of related parameters (e.g. relation between Chemical Oxygen Demand and Total Suspended Solids). Furthermore, mathematical process models of treatment processes are tailored towards fractions of compound parameters. This hampers the generic representation of these process models which in turn is essential for automatic identification of treatment configurations. Second, treatment technologies for wastewater treatment rely on a variety of chemical, biological, and physical phenomena. Approaches to mathematically describe these phenomena cover a wide range of modeling techniques including stochastic, conceptual or deterministic approaches. Even more the consideration of temporal and spatial resolutions differ. This again hampers a generic representation of process models. Third, the automatic identification of treatment configurations may either be achieved by the use of design rules or by permutation of all possible combinations of units stored within a database of treatment units. The first approach depends on past experience translated into design rules. Hence, no innovative new treatment configurations can be identified. The second approach to identify all possible configurations collapses by extremely high numbers of treatment configurations that cannot be mastered. This is due to the phenomena of combinatorial explosion. It follows therefrom that an appropriate planning algorithm should function without the need of additional design rules and should be able to identify directly feasible configurations while discarding those impractical. This work presents a planning tool for the identification and evaluation of treatment configurations that tackles the before addressed problems. The planning tool comprises two major parts. An external declarative knowledge base and the actual planning tool that includes a goal oriented planning algorithm. The knowledge base describes parameters for wastewater characterization (i.e. material model) and a set of treatment units represented by process models (i.e. process model). The formalization of the knowledge base is achieved by the Web Ontology Language (OWL). The developed data model being the organization structure of the knowledge base describes relations between wastewater parameters and process models to enable for generic representation of process models. Through these parameters for wastewater characterization as well as treatment units can be altered or added to the knowledge base without the requirement to synchronize already included parameter representations or process models. Furthermore the knowledge base describes relations between parameters and properties of water constituents. This allows to track changes of all wastewater parameters which result from modeling of removal efficiency of applied treatment units. So far two generic treatment units have been represented within the knowledge base. These are separation and conversion units. These two raw types have been applied to represent different types of clarifiers and biological treatment units. The developed planning algorithm is based on a Means-Ends Analysis (MEA). This is a goal oriented search algorithm that posts goals from wastewater state and limit value restrictions to select those treatment units only that are likely to solve the treatment problem. Regarding this, all treatment units are qualified according to postconditions that describe the effect of each unit. In addition, units are also characterized by preconditions that state the application range of each unit. The developed planning algorithm furthermore allows for the identification of simple cycles to account for moving bed reactor systems (e.g. functional unit of aeration tank and clarifier). The evaluation of identified treatment configurations is achieved by total estimated cost of each configuration. The planning tool has been tested on five use cases. Some use cases contained multiple sources and sinks. This showed the possibility to identify water reuse capabilities as well as to identify solutions that go beyond end of pipe solutions. Beyond the originated area of application, the planning tool may be used for advanced interrogations. Thereby the knowledge base and planning algorithm may be further developed to address the objectives to identify configurations for any type of material and energy recovery

SELFIES and the future of molecular string representations

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the design of new molecules. The machine needs to read and write fluently in a chemical language for each of these tasks. Strings are a common tool to represent molecular graphs, and the most popular molecular string representation, Smiles, has powered cheminformatics since the late 1980s. However, in the context of AI and ML in chemistry, Smiles has several shortcomings—most pertinently, most combinations of symbols lead to invalid results with no valid chemical interpretation. To overcome this issue, a new language for molecules was introduced in 2020 that guarantees 100% robustness: SELF-referencing embedded string (Selfies). Selfies has since simplified and enabled numerous new applications in chemistry. In this perspective, we look to the future and discuss molecular string representations, along with their respective opportunities and challenges. We propose 16 concrete future projects for robust molecular representations. These involve the extension toward new chemical domains, exciting questions at the interface of AI and robust languages, and interpretability for both humans and machines. We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science

SELFIES and the future of molecular string representations

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the design of new molecules. The machine needs to read and write fluently in a chemical language for each of these tasks. Strings are a common tool to represent molecular graphs, and the most popular molecular string representation, Smiles, has powered cheminformatics since the late 1980s. However, in the context of AI and ML in chemistry, Smiles has several shortcomings—most pertinently, most combinations of symbols lead to invalid results with no valid chemical interpretation. To overcome this issue, a new language for molecules was introduced in 2020 that guarantees 100% robustness: SELF-referencing embedded string (Selfies). Selfies has since simplified and enabled numerous new applications in chemistry. In this perspective, we look to the future and discuss molecular string representations, along with their respective opportunities and challenges. We propose 16 concrete future projects for robust molecular representations. These involve the extension toward new chemical domains, exciting questions at the interface of AI and robust languages, and interpretability for both humans and machines. We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science

The Hierarchy of Models in Chemistry

Chemists make sense of the world with the aid of a variety of models, which may be pictorial, verbal, or mathematical. We develop criteria for useful models and describe in general terms several prevalent models widely used in chemistry. These include the structural formula ; classical and staitistical thermodynamics; and a variety of bonding models. Finally, we describe the possibilities and potential advantages of encoding the chemist\u27s essentially non - numerical conceptual models of bonding as computer programs according to the methods of Artificial Intelligence research