ArticleChemical science2021
Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles.
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 9 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.
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Who cites it
9 citing papers in PubMed.
- BOS-TMC Data Set: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States.Journal of chemical information and modeling · 2026Article
- Adapting hybrid density functionals with machine learning.Science advances · 2025Article
- Identifying and embedding transferability in data-driven representations of chemical space.Chemical science · 2024Article
- Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets.Journal of cheminformatics · 2023Article
- Article
- QM/MM study of N501 involved intermolecular interaction between SARS-CoV-2 receptor binding domain and antibody of human origin.Computational biology and chemistry · 2023Article
- Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost.Chemical science · 2022Article
- Unlocking the computational design of metal-organic cages.Chemical communications (Cambridge, England) · 2022Review
- Chalcogen Bonding in the Molecular Dimers of WChInternational journal of molecular sciences · 2022Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a single density functional approximation (DFA). Nevertheless, properties evaluated with different DFAs can be expected to disagree for cases with challenging electronic structure (
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.