Fig. 4. Discovery of low-energy isomers for an unseen composition.

We sample C₇O₂H₁₀ isomers with cG-SchNet conditioned on atomic composition and relative atomic energy (see text for details), where the training dataset was restricted to contain no C₇O₂H₁₀ conformations. a The distribution of the relative atomic energy for C₇O₂H₁₀ isomers in the test set (orange) and for three sets of isomers generated with cG-SchNet (blue curves) when targeting the composition C₇O₂H₁₀ and three different relative atomic energy values as marked with color-matching dots on the x-axis. The generated isomer closest to the respective target is depicted above each curve. b The absolute number of C₇O₂H₁₀ isomers in the test set (red dotted line) for increasing relative atomic energy thresholds. The black solid line shows how many of these were generated by cG-SchNet (target energy −0.1 eV). c Bar plot of the absolute number of C₇O₂H₁₀ isomers with relative atomic energy ≤0.05 eV in the test set (orange) and generated by cG-SchNet (target energy −0.1 eV, purple). The bar for generated molecules is divided into isomers that can be found in the test set (unseen isomers), isomers that have different stereochemistry but share the same bonding pattern as test set structures (novel stereoisomers), and novel constitutional isomers that are not in QM9 (novel isomers). d Relaxed example low-energy isomers generated by cG-SchNet (target energy −0.1 eV, blue dots) and structures from the test set (orange dots) along with their relative atomic energy.