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Gregor Lied

dblp:410/5679 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2025
—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 · 77% Representation and self-supervised learning · 12% 3D vision · 12%
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
diffusion model
0.912025
Sampling 3D Molecular Conformers with Diffusion Transformers · NeurIPS 2025
Machine learning › Generative modeling › diffusion model
diffusion transformer
0.912025
Sampling 3D Molecular Conformers with Diffusion Transformers · NeurIPS 2025
Bioinformatics and computational biology › molecular informatics › molecular modeling
molecular conformation generation
0.912025
Sampling 3D Molecular Conformers with Diffusion Transformers · NeurIPS 2025
Machine learning › Representation and self-supervised learning › equivariance
equivariant representation
0.312025
Sampling 3D Molecular Conformers with Diffusion Transformers · NeurIPS 2025
Computer vision › 3D vision › geometric deep learning
SO(3)-equivariant networks
0.312025
Sampling 3D Molecular Conformers with Diffusion Transformers · NeurIPS 2025

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

graph-based conditioning · 1.7equivariant attention · 1.7diffusion transformer · 1.7
YearPublicationVenuePosition
2025 Sampling 3D Molecular Conformers with Diffusion Transformers
abstract
Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer generation. However, applying DiTs to molecules introduces novel challenges, such as integrating discrete molecular graph information with continuous 3D geometry, handling Euclidean symmetries, and designing conditioning mechanisms that generalize across molecules of varying sizes and structures. We propose DiTMC, a framework that adapts DiTs to address these challenges through a modular architecture that separates the processing of 3D coordinates from conditioning on atomic connectivity. To this end, we introduce two complementary graph-based conditioning strategies that integrate seamlessly with the DiT architecture. These are combined with different attention mechanisms, including both standard non-equivariant and SO(3)-equivariant formulations, enabling flexible control over the trade-off between between accuracy and computational efficiency. Experiments on standard conformer generation benchmarks (GEOM-QM9, -DRUGS, -XL) demonstrate that DiTMC achieves state-of-the-art precision and physical validity. Our results highlight how architectural choices and symmetry priors affect sample quality and efficiency, suggesting promising directions for large-scale generative modeling of molecular structures. Code is available at [https://github.com/ML4MolSim/dit_mc](https://github.com/ML4MolSim/dit_mc).
J. Thorben Frank, Winfried Ripken, Gregor Lied, Klaus-Robert Müller, Oliver T. Unke, Stefan Chmiela
NeurIPS3