Related papers: ChemRecon: a Consolidated Meta-Database Platform f…
Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various…
Given a graph rewrite system, a graph G is a quine graph if it has a non-void maximal collection of non-conflicting matches of left patterns of graphs rewrites, such that after the parallel application of the rewrites we obtain a graph…
The Chem2Bio2RDF portal is a Linked Open Data (LOD) portal for systems chemical biology aiming for facilitating drug discovery. It converts around 25 different datasets on genes, compounds, drugs, pathways, side effects, diseases, and…
In many scientific fields, there is an interest in understanding the way in which complex chemical networks evolve. The chemical networks which researchers focus upon, have become increasingly complex and this has motivated the development…
Developing accurate models for chemical reactors is often challenging due to the complexity of reaction kinetics and process dynamics. Traditional approaches require retraining models for each new system, limiting generalizability and…
The Bond Graph approach and the Chemical Reaction Network approach to modelling biomolecular systems developed independently. This paper brings together the two approaches by providing a bond graph interpretation of the chemical reaction…
A proper fusion of complex data is of interest to many researchers in diverse fields, including computational statistics, computational geometry, bioinformatics, machine learning, pattern recognition, quality management, engineering,…
Data harmonization remains a major bottleneck for integrative analysis due to heterogeneity in schemas, value representations, and domain-specific conventions. BDI-Kit provides an extensible toolkit for schema and value matching. It exposes…
Medication recommendation is a crucial task for assisting physicians in making timely decisions from longitudinal patient medical records. However, real-world EHR data present significant challenges due to the presence of rarely observed…
Referring Expression Comprehension (REC) aims to localize specified entities or regions in an image based on natural language descriptions. While existing methods handle single-entity localization, they often ignore complex inter-entity…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Terpenes are a widespread class of natural products with significant chemical and biological diversity and many of these molecules have already made their way into medicines. Given the thousands of molecules already described, the full…
Interdisciplinary scientific research is increasingly important in knowledge production, funding policies, and academic discussions on scholarly communication. While many studies focus on interdisciplinary corpora defined a priori --…
The scale and quality of datasets are crucial for training robust perception models. However, obtaining large-scale annotated data is both costly and time-consuming. Generative models have emerged as a powerful tool for data augmentation by…
Rapid discovery of new reactions and molecules in recent years has been facilitated by the advancements in high throughput screening, accessibility to a much more complex chemical design space, and the development of accurate molecular…
This paper introduces a new platform to accelerate the modeling of complex aerothermochemical interactions in new turbomachines, turbo-reactors, to decarbonise chemical processes. While previous work has aerothermally demonstrated the…
Understanding mechanistic relationships among genes and their impacts on biological pathways is essential for elucidating disease mechanisms and advancing precision medicine. Despite the availability of extensive molecular interaction and…
A hypercomplex representation of DNA is proposed to facilitate comparison of DNA sequences with fuzzy composition. Using hypercomplex number representation, conventional sequence analysis method, such as, dot matrix analysis, dynamic…
Modern applications commonly need to manage dataset types composed of heterogeneous data and schemas, making it difficult to access them in an integrated way. A single data store to manage heterogeneous data using a common data model is not…
Chemistry as an unconventional computing medium presently lacks a systematic approach to gather, store, and sort data over time. To build more complicated systems in chemistries, the ability to look at data in the past would be a valuable…