ArticlePhysical chemistry chemical physics : PCCP2024
Deep Mind 21 functional does not extrapolate to transition metal chemistry.
Article in Physical chemistry chemical physics : PCCP, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 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
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
11 citing papers in PubMed.
- Data-Driven Learning of Optimal Position-Dependent Exact-Exchange Energy Density Mixing for Improved Density Functionals.The journal of physical chemistry. A · 2026Review
- Contemporary DFT: learning from traditional and recent trends for the development and assessment of accurate exchange-correlation functionals.Physical chemistry chemical physics : PCCP · 2026Review
- Local-Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong-Correlation Model.Journal of computational chemistry · 2026Article
- Real-space machine learning of correlation density functionals.Nature communications · 2025Article
- Understanding DFT Uncertainties for More Reliable Reactivity Predictions by Advancing the Analysis of Error Sources.Journal of chemical theory and computation · 2025Article
- Learning local and semi-local density functionals from exact exchange-correlation potentials and energies.Science advances · 2025Article
- Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing.The journal of physical chemistry letters · 2025Review
- Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation Functionals.Journal of chemical theory and computation · 2025Article
- Ab Initio Calculation of Coupling-Constant Averaged Exchange-Correlation Holes for Spherically Symmetric Atoms.The journal of physical chemistry. A · 2024Article
- Identifying and embedding transferability in data-driven representations of chemical space.Chemical science · 2024Article
- Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density.Accounts of chemical research · 2024Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The development of density functional approximations stands at a crossroads: while machine-learned functionals show potential to surpass their human-designed counterparts, their extrapolation to unseen chemistry lags behind. Here we assess how well the recent Deep Mind 21 (DM21) machine-learned functional [
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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.