Then we propose a platform, coined Geom3D, which enables benchmarking the effectiveness of geometric strategies.

It is common that these data themselves have inherently complicated 3D geometric structures.

It is common that these data themselves have inherently complicated 3D geometric structures.

The Kohn-Sham equations underlie many important applications such as the discovery of new catalysts.

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering.

Although GNNs are powerful tools for these "forward" prediction tasks, few works discuss the "backward" (or inverse) problem defined on trained GNNs.

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research.