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Sirine Ayadi

dblp:396/8714 · DBLP profile ↗
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1ranked-venue papers
1as 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 first-author · 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%
Artificial intelligence
1 paper
Generative modeling · 100%

Topics — the 4 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling
diffusion model
0.812024
Unified Guidance for Geometry-Conditioned Molecular Generation · NeurIPS 2024
Bioinformatics and computational biology › drug discovery
drug design
0.812024
Unified Guidance for Geometry-Conditioned Molecular Generation · NeurIPS 2024
Bioinformatics and computational biology › drug discovery › drug design
fragment-based drug design
0.812024
Unified Guidance for Geometry-Conditioned Molecular Generation · NeurIPS 2024
Bioinformatics and computational biology › drug discovery › drug design
structure-based drug design
0.812024
Unified Guidance for Geometry-Conditioned Molecular Generation · NeurIPS 2024

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

diffusion model · 1.5classifier guidance · 1.5
YearPublicationVenuePosition
2024 Unified Guidance for Geometry-Conditioned Molecular Generation
abstract
Effectively designing molecular geometries is essential to advancing pharmaceutical innovations, a domain, which has experienced great attention through the success of generative models and, in particular, diffusion models. However, current molecular diffusion models are tailored towards a specific downstream task and lack adaptability. We introduce UniGuide, a framework for controlled geometric guidance of unconditional diffusion models that allows flexible conditioning during inference without the requirement of extra training or networks. We show how applications such as structure-based, fragment-based, and ligand-based drug design are formulated in the UniGuide framework and demonstrate on-par or superior performance compared to specialised models. Offering a more versatile approach, UniGuide has the potential to streamline the development of molecular generative models, allowing them to be readily used in diverse application scenarios.
Sirine Ayadi, Leon Hetzel, Johanna Sommer, Fabian J. Theis, Stephan Günnemann
NeurIPS1