Fig. 5: Performance scores on benchmark tasks.
From: Distributed representations of atoms and materials for machine learning
A comparison between the results of the methods described in the current work and existing state-of-the-art results on benchmark tasks. TBG refers to the Theoretical Band Gap task (MAE in eV), BM to the Bulk Modulus task (MAE in log(GPa)), SM to the Shear Modulus task (MAE in log(GPa)), RI to the Refractive Index task (MAE in n), and TM to the Theoretical Metallicity task (ROC-AUC). These tasks make use of structure information. EBG refers to the Experimental Band Gap task (MAE in eV), BMGF to the Bulk Metallic Glass Formation task (ROC-AUC), EM to the Experimental Metallicity task (ROC-AUC). These tasks make use of composition only. The results that are outlined in bold represent the best score for that task. Italicized results represent an improvement over existing best scores. As described in the “Methods” section of this report, the same methodology was used to obtain the results for all of the algorithms in the table.
