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Retrieving molecular structures from tandem mass spectra is a crucial step in rapid compound identification. Existing retrieval methods, such as traditional mass spectral library matching, suffer from limited spectral library coverage,…
Recently, entropic descriptors based the Monte Carlo hybrid reconstruction of the microstructure of a binary/greyscale pattern has been proposed (Piasecki 2011 Proc. R. Soc. A 467 806). We try to speed up this method applied in this…
To perform uncertainty, sensitivity or optimization analysis on scalar variables calculated by a cpu time expensive computer code, a widely accepted methodology consists in first identifying the most influential uncertain inputs (by…
Gradient porous structured materials possess significant potential of being applied in many engineering fields. To accelerate the design process of infill graded microstructures, a novel asymptotic homogenisation topology optimisation…
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions…
Corporate credit underwriting requires analysts to extract actionable evidence from long, heterogeneous financial documents spanning hundreds of pages and multiple languages. Standard Retrieval-Augmented Generation (RAG) pipelines optimize…
The cellular composition of the tumor microenvironment can directly impact cancer progression and the efficacy of therapeutics. Understanding immune cell activity, the body's natural defense mechanism, in the vicinity of cancerous cells is…
Recent developments for mathematical modeling and numerical simulation of biomolecular systems raise new demands for qualified, stable, and efficient surface meshing, especially in implicit-solvent modeling. In our former work, we have…
The advent of highly accurate protein structure prediction methods has fueled an exponential expansion of the protein structure database. Consequently, there is a rising demand for rapid and precise structural homolog search. Traditional…
Graph-based representations such as Scene Graphs enable localization in structured indoor environments by matching a locally observed graph, constructed from sensor data, to a prior map. This process is particularly challenging in…
Retrieving procedure-oriented evidence from materials science papers is difficult because key synthesis details are often scattered across long, context-heavy documents and are not well captured by paragraph-only dense retrieval. We present…
MPC (Magneto-Photonic Crystal) Optimisation is a feature-rich Windows software application designed to enable researchers to analyze the optical and magneto-optical spectral properties of multilayers containing gyrotropic constituents. A…
Large language models (LLMs) have recently achieved remarkable results in complex multi-step tasks, such as mathematical reasoning and agentic software engineering. However, they often struggle to maintain consistent performance across…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
The main contribution of this paper, is to propose a novel semantic approach based on a Natural Language Processing technique in order to ensure a semantic unification of unstructured process patterns which are expressed not only in…
In this paper, we propose a multiscale empirical interpolation method for solving nonlinear multiscale partial differential equations. The proposed method combines empirical interpolation techniques and local multiscale methods, such as the…
Virtual screening of small molecules against protein targets can accelerate drug discovery and development by predicting drug-target interactions (DTIs). However, structure-based methods like molecular docking are too slow to allow for…
Nowadays integration of mass matrix components in the element domain is performed using various numerical integration schemes, each one possess different level of accuracy, alters in number of integration (Gauss) points and requires…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
Structural Equation Modeling (SEM) is an umbrella term that includes numerous multivariate statistical techniques that are employed throughout a plethora of research areas, ranging from social to natural sciences. Until recently, SEM…