This has been a previous area of research for Google (https://ai.googleblog.com/2017/04/predicting-properties-of-molecules-with.html https://ai.googleblog.com/2

This has been a previous area of research for Google (https://ai.googleblog.com/2017/04/predicting-properties-of-molecules-with.html https://ai.googleblog.com/2017/04/predicting-properties-of-m...). It remains routine to benchmark GNNs and other molecular machine learning models on predicting quantum mechanical properties including energies (which speed up geometry optimization)