ArticleJournal of chemical information and modeling2024
COSMIC: Molecular Conformation Space Modeling in Internal Coordinates with an Adversarial Framework.
Article in Journal of chemical information and modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models.Proceedings of the ... AAAI Conference on Artificial Intelligence. AAAI Conference on Artificial Intelligence · 2026Article
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7 authors.
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Abstract
The fast and accurate conformation space modeling is an essential part of computational approaches for solving ligand and structure-based drug discovery problems. Recent state-of-the-art diffusion models for molecular conformation generation show promising distribution coverage and physical plausibility metrics but suffer from a slow sampling procedure. We propose a novel adversarial generative framework, COSMIC, that shows comparable generative performance but provides a time-efficient sampling and training procedure. Given a molecular graph and random noise, the generator produces a conformation in two stages. First, it constructs a conformation in a rotation and translation invariant representation─
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