ArticleNature communications2023
Architector for high-throughput cross-periodic table 3D complex building.
Article in Nature communications, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Policy-mediated resilience memory in strategic mineral supply chains: How China's rare earth sector learns from disruption.iScience · 2026Article
- 3DOpt: Benchmark for Automated Design of 3D Molecular Structures across the Periodic Table.Journal of chemical information and modeling · 2026Article
- ELECTRUM: an electron configuration-based universal metal fingerprint for transition metal compounds.Digital discovery · 2025Article
- Evaluation of Multidentate Ligands Derived from Ethyl 1,2,4-triazine-3-carboxylate Building Blocks as Potential An(III)-Selective Extractants for Nuclear Reprocessing.ChemistryOpen · 2025Article
- Data-Driven Virtual Screening of Conformational Ensembles of Transition-Metal Complexes.Journal of chemical theory and computation · 2025Article
- Tailoring Nanomaterial Cross-Linkers through Lanthanide-Ligand Pairs: Guidance for Fine-Tuning the Structures and Properties of Luminescent Nanocomposite Hydrogels.Inorganic chemistry · 2025Article
- On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity.JACS Au · 2025Article
- CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer Generation.Journal of chemical information and modeling · 2025Article
- Data Generation for Machine Learning Interatomic Potentials and Beyond.Chemical reviews · 2024Review
- Partial to Total Generation of 3D Transition-Metal Complexes.Journal of chemical theory and computation · 2024Article
- Identifying and embedding transferability in data-driven representations of chemical space.Chemical science · 2024Article
- Insights into coordination and ligand trends of lanthanide complexes from the Cambridge Structural Database.Scientific reports · 2024Article
- MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and Its Applications in Computational Catalysis.Journal of chemical theory and computation · 2024Article
Corrections and comments
- Erratum issued
Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Rare-earth and actinide complexes are critical for a wealth of clean-energy applications. Three-dimensional (3D) structural generation and prediction for these organometallic systems remains a challenge, limiting opportunities for computational chemical discovery. Here, we introduce Architector, a high-throughput in-silico synthesis code for s-, p-, d-, and f-block mononuclear organometallic complexes capable of capturing nearly the full diversity of the known experimental chemical space. Beyond known chemical space, Architector performs in-silico design of new complexes including any chemically accessible metal-ligand combinations. Architector leverages metal-center symmetry, interatomic force fields, and tight binding methods to build many possible 3D conformers from minimal 2D inputs including metal oxidation and spin state. Over a set of more than 6,000 x-ray diffraction (XRD)-determined complexes spanning the periodic table, we demonstrate quantitative agreement between Architector-predicted and experimentally observed structures. Further, we demonstrate out-of-the box conformer generation and energetic rankings of non-minimum energy conformers produced from Architector, which are critical for exploring potential energy surfaces and training force fields. Overall, Architector represents a transformative step towards cross-periodic table computational design of metal complex chemistry.
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