ArticleChemical science2021
Troubleshooting unstable molecules in chemical space.
Article in Chemical science, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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Who cites it
2 citing papers in PubMed.
- Quantum Topological Atomic Properties of 44K molecules.Scientific data · 2024Article
- Machine learning based energy-free structure predictions of molecules, transition states, and solids.Nature communications · 2021Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A key challenge in automated chemical compound space explorations is ensuring veracity in minimum energy geometries-to preserve intended bonding connectivities. We discuss an iterative high-throughput workflow for connectivity preserving geometry optimizations exploiting the nearness between quantum mechanical models. The methodology is benchmarked on the QM9 dataset comprising DFT-level properties of 133 885 small molecules, wherein 3054 have questionable geometric stability. Of these, we successfully troubleshoot 2988 molecules while maintaining a bijective mapping with the Lewis formulae. Our workflow, based on DFT and post-DFT methods, identifies 66 molecules as unstable; 52 contain -NNO-, and the rest are strained due to pyramidal sp
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Registered trials
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