Detect the Interactions that Matter in Matter: Geometric Attention for Many-Body Systems

Understand

Attention mechanisms are developing into a viable alternative to convolutional layers as elementary building block of NNs.

• Their main advantage is that they are not restricted to capture local dependencies in the input, but can draw arbitrary connections.
• This unprecedented capability coincides with the long-standing problem of modeling global atomic interactions in molecular force fields and other many-body problems.
• In its original formulation, however, attention is not applicable to the continuous domains in which the atoms live.