VLDB 2026 Research / reviewers in the wild / expert
Stephan Thaler
dblp:239/5206
· DBLP profile ↗
1ranked-venue papers
0as first author
1since 2021 · last 2024
—ORCID · none
Domains — the database's venue-derived domains; a paper can count in several
Artificial intelligence and machine learning · 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.
| Artificial intelligence
1 paper |
Generative modeling · 100% | |
| Interdisciplinary, comprehensive, and emerging computing
1 paper |
Bioinformatics and computational biology · 100% |
Topics — the 5 heaviest of 6, each with the papers that count most for it
| Topic | Weight | Papers | Last | Evidence papers |
|---|---|---|---|---|
Machine learning › Generative modeling › flow matching
equivariant flow matching |
0.8 | 1 | 2024 | ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation · NeurIPS 2024 |
Machine learning › Generative modeling
flow matching |
0.8 | 1 | 2024 | ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation · NeurIPS 2024 |
Machine learning › Generative modeling › diffusion model
molecular conformation generation |
0.8 | 1 | 2024 | ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation · NeurIPS 2024 |
Bioinformatics and computational biology › drug discovery
computational drug discovery |
0.8 | 1 | 2024 | ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation · NeurIPS 2024 |
Bioinformatics and computational biology › molecular informatics › molecular modeling
molecular conformation generation |
0.8 | 1 | 2024 | ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation · NeurIPS 2024 |
Methods — techniques the papers use, named apart from their topics
harmonic prior · 1.5flow matching · 1.5equivariant transformer · 1.5
| Year | Publication | Venue | Position |
|---|---|---|---|
| 2024 | ET-Flow: Equivariant Flow-Matching for Molecular Conformer GenerationabstractPredicting low-energy molecular conformations given a molecular graph is an
important but challenging task in computational drug discovery. Existing state-
of-the-art approaches either resort to large scale transformer-based models that
diffuse over conformer fields, or use computationally expensive methods to gen-
erate initial structures and diffuse over torsion angles. In this work, we introduce
Equivariant Transformer Flow (ET-Flow). We showcase that a well-designed
flow matching approach with equivariance and harmonic prior alleviates the need
for complex internal geometry calculations and large architectures, contrary to
the prevailing methods in the field. Our approach results in a straightforward
and scalable method that directly operates on all-atom coordinates with minimal
assumptions. With the advantages of equivariance and flow matching, ET-Flow
significantly increases the precision and physical validity of the generated con-
formers, while being a lighter model and faster at inference. Code is available
https://github.com/shenoynikhil/ETFlow. Majdi Hassan, Nikhil Shenoy, Jungyoon Lee, Hannes Stärk, Stephan Thaler, Dominique Beaini |
NeurIPS | 5 |