Fig. 2: Advantages of MAGECS.
a Structures generated by CDVAE (colored dots) are optimized by BSA and supervised models (arrows), facilitating the global and efficient exploration of the property space. The contour lines represent the topography of the property space, where the peaks correspond to materials with desirable properties (e.g., high performance), and the valleys indicate regions of lower property values. The density of the contour lines reflects the gradient of the property landscape, with closer lines indicating steeper changes in properties. b T-SNE visualization of the structures in dataset (blue points) and MAGECS generated structures (orange points) using our framework. The darker the color of the point, the better the CO2RR activity. c Comparison of the distribution of |ΔECO + 0.67 | , the average value of |ΔECO + 0.67| (X-axis of columns) and the proportion of structures satisfying |ΔECO + 0.67 | ≤ 0.15 eV (Y-axis of columns) among MAGECS, CDVAE generated structures and training set structures. From top to bottom, the four figures illustrate the comparison where MAGECS generated 100, 1000, 10,000, and 50,000 structures, respectively.
