Related papers: Towards Mass Spectrum Analysis with ASP
A natural extension of the descriptors used in the Spectral Neighbor Analysis Potential (SNAP) method is derived to treat atomic interactions in chemically complex systems. Atomic environment descriptors within SNAP are obtained from a…
Most controlled natural languages (CNLs) are processed with the help of a pipeline architecture that relies on different software components. We investigate in this paper in an experimental way how well answer set programming (ASP) is…
In recent years, Answer Set Programming (ASP), logic programming under the stable model or answer set semantics, has seen several extensions by generalizing the notion of an atom in these programs: be it aggregate atoms, HEX atoms,…
For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…
Automated molecular structure elucidation remains challenging, as existing approaches often depend on pre-compiled databases or restrict themselves to single spectroscopic modalities. Here we introduce SpectraLLM, a large language model…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
Answer Set Programming (ASP) is a widely used declarative programming paradigm that has shown great potential in solving complex computational problems. However, the inability to natively support non-integer arithmetic has been highlighted…
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…
We study sparse principal component analysis in the high-dimensional, sample-limited regime, aiming to recover a leading component supported on a few coordinates. Despite extensive progress, most methods and analyses are tailored to the…
This paper explores the contributions of Answer Set Programming (ASP) to the study of an established theory from the field of Second Language Acquisition: Input Processing. The theory describes default strategies that learners of a second…
Answer-set programming (ASP) paradigm is a way of using logic to solve search problems. Given a search problem, to solve it one designs a theory in the logic so that models of this theory represent problem solutions. To compute a solution…
The identification and property prediction of chemical molecules is of central importance in the advancement of drug discovery and material science, where the tandem mass spectrometry technology gives valuable fragmentation cues in the form…
Answer Set Programming (ASP) has demonstrated its potential as an effective tool for concisely representing and reasoning about real-world problems. In this paper, we present an application in which ASP has been successfully used in the…
Spectroscopic ptychography is a powerful technique to determine the chemical composition of a sample with high spatial resolution. In spectro-ptychography, a sample is rastered through a focused x-ray beam with varying photon energy so that…
Identifying molecules from mass spectrometry (MS) data remains a fundamental challenge due to the semantic gap between physical spectral peaks and underlying chemical structures. Existing deep learning approaches often treat spectral…
Mass spectrometry is a widely used method to study molecules and processes in medicine, life sciences, chemistry, catalysis, and industrial product quality control, among many other applications. One of the main features of some mass…
Answer set programming (ASP) with disjunction offers a powerful tool for declaratively representing and solving hard problems. Many NP-complete problems can be encoded in the answer set semantics of logic programs in a very concise and…
Molecular assembly offers a promising path to detect life beyond Earth, while minimizing assumptions based on terrestrial life. As mass spectrometers will be central to upcoming Solar System missions, predicting molecular assembly from…
Tip-Enhanced Raman Spectroscopy (TERS) provides nanoscale chemical fingerprints alongside high-resolution topographic mapping of molecules, offering a powerful tool for materials discovery. However, TERS image datasets are challenging to…
Atom probe tomography (APT) is a 3D analysis technique that offers unique chemical accuracy and sensitivity with sub-nanometer spatial resolution. Recently, there is an increasing interest in the application of APT to complex oxides…