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Stephan Thaler

dblp:239/5206 · DBLP profile ↗
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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

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling › flow matching
equivariant flow matching
0.812024
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation · NeurIPS 2024
Machine learning › Generative modeling
flow matching
0.812024
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation · NeurIPS 2024
Machine learning › Generative modeling › diffusion model
molecular conformation generation
0.812024
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation · NeurIPS 2024
Bioinformatics and computational biology › drug discovery
computational drug discovery
0.812024
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation · NeurIPS 2024
Bioinformatics and computational biology › molecular informatics › molecular modeling
molecular conformation generation
0.812024
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
YearPublicationVenuePosition
2024 ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation
abstract
Predicting 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
NeurIPS5