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Malgorzata Olejniczak

dblp:339/8016 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2026
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Graphics, computer vision, multimedia, augmented reality and games · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%
Computer graphics and multimedia
1 paper
Visualization and visual analytics · 100%
Theoretical computer science
1 paper
Graph algorithms and graph theory · 100%

Topics — the 3 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology › structural bioinformatics
molecular structure analysis
1.012026
BondMatcher: H-Bond Stability Analysis in Molecular Systems · IEEE Trans. Vis. Comput. Graph. 2026
Visualization and visual analytics › scientific visualization
molecular visualization
1.012026
BondMatcher: H-Bond Stability Analysis in Molecular Systems · IEEE Trans. Vis. Comput. Graph. 2026
Graph algorithms and graph theory
graph isomorphism
0.312026
BondMatcher: H-Bond Stability Analysis in Molecular Systems · IEEE Trans. Vis. Comput. Graph. 2026

Methods — techniques the papers use, named apart from their topics

quantum theory of atoms in molecules · 3.0partial isomorphism estimation · 3.0
YearPublicationVenuePosition
2026 BondMatcher: H-Bond Stability Analysis in Molecular Systems
abstract
This application paper investigates the stability of hydrogen bonds (H-bonds), as characterized by the Quantum Theory of Atoms in Molecules (QTAIM). First, we contribute a database of 4544 electron densities associated to four isomers of water hexamers (the so-called Ring, Book, Cage and Prism), generated by distorting their equilibrium geometry under various structural perturbations, modeling the natural dynamic behavior of molecular systems. Second, we present a new stability measure, called bond occurrence rate, associating each bond path present at equilibrium with its rate of occurrence within the input ensemble. We also provide an algorithm, called BondMatcher, for its automatic computation, based on a tailored, geometry-aware partial isomorphism estimation between the extremum graphs of the considered electron densities. Our new stability measure allows for the automatic identification of densities lacking H-bond paths, enabling further visual inspections. Specifically, the topological analysis enabled by our framework corroborates experimental observations and provides refined geometrical criteria for characterizing the disappearance of H-bond paths. Our electron density database and our C++ implementation are available at this address: https://github.com/thom-dani/BondMatcher.
Thomas Daniel, Malgorzata Olejniczak, Julien Tierny
IEEE Trans. Vis. Comput. Graph.2