Demo Data from EDBT 2026 / reviewers in the wild / expert
Roberto Álvarez Boto
dblp:161/5060
· DBLP profile ↗
1ranked-venue papers
0as first author
0since 2021 · last 2014
0000-0002-8012-1499ORCID · reported
Domains — the database's venue-derived domains; a paper can count in several
Graphics, computer vision, multimedia, augmented reality and games · 1
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.
| Computer graphics and multimedia
1 paper |
Visualization and visual analytics · 100% | |
| Interdisciplinary, comprehensive, and emerging computing
1 paper |
Computational science and engineering · 100% |
Topics — the 2 heaviest of 3, each with the papers that count most for it
| Topic | Weight | Papers | Last | Evidence papers |
|---|---|---|---|---|
Visualization and visual analytics › topological data analysis
scalar field topology |
0.2 | 1 | 2014 | Characterizing Molecular Interactions in Chemical Systems · IEEE Trans. Vis. Comput. Graph. 2014 |
Visualization and visual analytics
topological data analysis |
0.2 | 1 | 2014 | Characterizing Molecular Interactions in Chemical Systems · IEEE Trans. Vis. Comput. Graph. 2014 |
Methods — techniques the papers use, named apart from their topics
critical point analysis · 0.4combinatorial algorithm · 0.4
| Year | Publication | Venue | Position |
|---|---|---|---|
| 2014 | Characterizing Molecular Interactions in Chemical SystemsabstractInteractions between atoms have a major influence on the chemical properties of molecular systems. While covalent interactions impose the structural integrity of molecules, noncovalent interactions govern more subtle phenomena such as protein folding, bonding or self assembly. The understanding of these types of interactions is necessary for the interpretation of many biological processes and chemical design tasks. While traditionally the electron density is analyzed to interpret the quantum chemistry of a molecular system, noncovalent interactions are characterized by low electron densities and only slight variations of them--challenging their extraction and characterization. Recently, the signed electron density and the reduced gradient, two scalar fields derived from the electron density, have drawn much attention in quantum chemistry since they enable a qualitative visualization of these interactions even in complex molecular systems and experimental measurements. In this work, we present the first combinatorial algorithm for the automated extraction and characterization of covalent and noncovalent interactions in molecular systems. The proposed algorithm is based on a joint topological analysis of the signed electron density and the reduced gradient. Combining the connectivity information of the critical points of these two scalar fields enables to visualize, enumerate, classify and investigate molecular interactions in a robust manner. Experiments on a variety of molecular systems, from simple dimers to proteins or DNA, demonstrate the ability of our technique to robustly extract these interactions and to reveal their structural relations to the atoms and bonds forming the molecules. For simple systems, our analysis corroborates the observations made by the chemists while it provides new visual and quantitative insights on chemical interactions for larger molecular systems. David Günther, Roberto Álvarez Boto, Julia Contreras-García, Jean-Philip Piquemal, Julien Tierny |
IEEE Trans. Vis. Comput. Graph. | 2 |