Real-world networks show community structures – groups of nodes that are densely intra-connected and sparsely inter-connected to other groups. Nevertheless, Community Detection (CD) is non-trivial, since identifying these groups of nodes according to …
Some of the most common applications of machine learning (ML) algorithms dealing with small molecules usually fall within two distinct domains, namely, the prediction of molecular properties and the design of novel molecules with some desirable …
Machine learning as a tool for chemical space exploration broadens horizons to work with known and unknown molecules. At its core lies molecular representation, an essential key to improve learning about structure–property relationships. Recently, …
Most machine learning applications in quantum-chemistry (QC) data sets rely on a single statistical error parameter such as the mean square error (MSE) to evaluate their performance. However, this approach has limitations or can even yield incorrect …
The protein kinase (PK) superfamily is one of the largest superfamilies in plants and the core regulator of cellular signaling. Despite this substantial importance, the kinomes of sugarcane and sorghum have not been profiled. Here, we identified and …
Topological analysis and community detection in mobility complex networks have an essential role in many contexts, from economics to the environmental agenda. However, in many cases, the dynamic component of mobility data is not considered directly. …
Force-directed algorithms are a class of methods widely used to solve problems modeled via physics laws and resolved by particle simulation. Visualization of general graphs is one of the research fields which uses such algorithms and provides a vast …
Our atomistic understanding of the physical–chemical parameters that drives the changes in the relative stability of clusters induced by adsorbed molecules is far from satisfactory. In this work, we employed density functional theory calculations to …
The amount of quantum chemistry (QC) data is increasing year by year due to the continuous increase of computational power and development of new algorithms. However, in most cases, our atom-level knowledge of molecular systems has been obtained by …
Fact-checking verifies a multitude of claims and remains a promising solution to fight fake news. The spread of rumors, hoaxes, and conspiracy theories online is evident in times of crisis, when fake news ramped up across platforms, increasing fear …