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1,248 claims from 785 papers are on the record. 46 have been checked so far; the other 1,202 have no check with a result yet.
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Keyword: machine learning interatomic potentials Clear all
4 claims from 2 papers
Materials Science › Machine Learning in Materials Science
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
Bartók, Payne, Kondor and Cśanyi · Physical Review Letters · 2010
The paper introduces interatomic potentials generated automatically from quantum mechanical data, tests them on carbon, silicon and germanium, and reports large savings in computational cost.
Unchecked3 claimsShow 3 claims
- UncheckedThe model has no fixed functional form, so the paper says it can represent complex potential energy landscapes.“The resulting model does not have a fixed functional form and hence is capable of modeling complex potential energy landscapes.”
- UncheckedThe paper says its data-driven atomic interaction model can be made steadily more accurate by giving it more data.“It is systematically improvable with more data.”
- Unchecked“Using the interatomic potential to generate the long molecular dynamics trajectories required for such calculations saves orders of magnitude in computational cost.”
Materials Science › Machine Learning in Materials Science
Enhancing materials property prediction by leveraging computational and experimental data using deep transfer learning
Jha, Choudhary, Tavazza et al. · Nature Communications · 2019
The authors use deep transfer learning to combine large DFT-computed data sets, smaller DFT sets and experimental observations, building models that predict materials properties such as formation energy.
Unchecked1 claimShow the claim
- UncheckedA deep transfer learning model predicts formation energy from composition with a 0.07 eV/atom error on 1,643 experimental observations, near DFT's own error.“We build a highly accurate model for predicting formation energy of materials from their compositions; using an experimental data set of $$1,643$$ 1 , 643 observations, the proposed approach yields a mean absolute error (MAE) of $$0.07$$ 0.07 eV/atom, which is significantly better than existing mac…”
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