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Article . 2024
License: CC BY
Data sources: Datacite
ZENODO
Article . 2024
License: CC BY
Data sources: Datacite
ZENODO
Article . 2024
License: CC BY
Data sources: Datacite
ZENODO
Article . 2024
License: CC BY
Data sources: Datacite
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Replication Data for: Geometry-Complete Diffusion for 3D Molecule Generation and Optimization

Authors: Alex Morehead; Jianlin Cheng;

Replication Data for: Geometry-Complete Diffusion for 3D Molecule Generation and Optimization

Abstract

Included are the Geometry-Complete Diffusion Model (GCDM) checkpoint files and Geometric Latent Diffusion Model (GeoLDM) checkpoint files referenced in our accompanying GCDM manuscript for 3D molecule generation and optimization (https://arxiv.org/abs/2302.04313). Additionally, included with the GCDM checkpoint files are EGNN molecular property prediction checkpoint files trained with three random seeds per property (18 in total). Lastly, GCDM (and EGNN baseline) checkpoint files for structure-based drug design experiments are included (8 in total).

Related Organizations
Keywords

Generative Modeling, Equivariance, Computational Biology, Geometric Deep Learning, Graph Neural Networks

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average
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