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1,678 claims from 1,032 papers are on the record. 46 have been checked so far; the other 1,632 have no check with a result yet.

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Status: Unchecked ×Keyword: high-throughput materials discovery ×Clear all

7 claims from 3 papers

1. Materials Science › Machine Learning in Materials Science

   Combinatorial screening for new materials in unconstrained composition space with machine learning

   Meredig, Agrawal, Kirklin et al. · Physical Review B · 2014

   The authors trained a machine learning model on thousands of DFT calculations, used it to scan about 1.6 million ternary compositions, and predicted 4500 new stable materials.

   Unchecked2 claims
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   1. UncheckedA machine learning model trained on DFT data can predict the thermodynamic stability of any composition, using about a millionth of the computer time DFT needs.“The resulting model can predict the thermodynamic stability of arbitrary compositions without any other input and with six orders of magnitude less computer time than DFT.”
   2. UncheckedA machine learning model screened about 1.6 million candidate compositions and predicted 4500 new stable ternary compounds.“We use this model to scan roughly 1.6 million candidate compositions for novel ternary compounds (${A}_{x}{B}_{y}{C}_{z}$), and predict 4500 new stable materials.”

2. Materials Science › Machine Learning in Materials Science

   Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials

   Schmidt, Hoffmann, Wang et al. · Advanced Materials · 2023

   The authors built a more balanced dataset to train crystal-graph neural networks on stability, then used them to search a billion candidate materials and find new stable compounds.

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   1. UncheckedCrystal-graph neural networks trained on the authors' new, more balanced dataset reach what the paper calls unprecedented generalisation accuracy.“Crystal‐graph neural networks trained with this dataset show unprecedented generalization accuracy.”
   2. Unchecked“In this way, the number of vertices of the global T = 0 K phase diagram is increased by 30% and find more than ≈150 000 compounds with a distance to the convex hull of stability of less than 50 meV atom −1 .”

3. Materials Science › Machine Learning in Materials Science

   Physically Informed Machine Learning Prediction of Electronic Density of States

   Fung, Ganesh and Sumpter · Chemistry of Materials · 2022

   The paper presents a graph neural network that predicts electronic density of states from atomic positions as a fast stand-in for DFT, with a scheme that nudges predictions towards physically reasonable results.

   Unchecked3 claims
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   1. UncheckedThe authors built a graph neural network that predicts a material's electronic density of states from atomic positions alone, about a million times faster than DFT.“To fulfill this demand, we develop a general machine learning method based on graph neural networks for predicting the DOS purely from atomic positions, six orders of magnitude faster than DFT.”
   2. UncheckedThe authors say their graph neural network method for predicting electronic density of states can use large databases and apply to any element and material type.“This approach can effectively use large materials databases and be applied generally across the entire periodic table to materials classes of arbitrary compositional and structural diversity.”
   3. Unchecked“We furthermore devise a highly adaptable scheme for physically informed learning which encourages the DOS prediction to favor physically reasonable solutions defined by any set of desired constraints.”