ArticleProceedings of the National Academy of Sciences of the United States of America2025
Graph neural networks for predicting metal-ligand coordination of transition metal complexes.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Article
- Mitochondria-Targeting Metal Complexes: Design Principles, Mechanisms of Action, and Translational Perspectives.Biomolecules · 2026Review
- Graph neural networks for predicting metal-ligand coordination of transition metal complexes.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Machine learning in chemistry.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
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Authors and funding
5 authors.
Funding
Abstract
High-throughput virtual screening campaigns are invaluable for surveying the combinatorial space of possible transition metal complexes (TMCs), but they rely on accurate metal-ligand connectivity for meaningful results. Here, we curate a dataset of 70,069 unique ligands of known coordination from experimental structures of TMCs deposited in the Cambridge Structural Database. Using this dataset, we train separate graph neural network models to predict the total number and individual identities of ligand coordinating atoms with high accuracy and precision. Interpreting each model in terms of the learned molecular representations uncovers trends aligned with our understanding of coordination chemistry as well as chemical insights. Next, we integrate the trained models with the high-throughput screening software molSimplify and illustrate their utility by generating 1,175 TMCs and validating their geometries with density functional theory calculations. We anticipate these models will accelerate computational screening of TMCs with de novo combinations of metals and ligands in physically realistic coordination.
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