Incorrect Value Replacement in edge_types

[FilippNikitin]

Description

The line:

edge_types[edge_types == 4] = 1.5

fails because edge_types is a long tensor, truncating 1.5 to 1. This replaces 4 with 1 instead of 1.5, affecting logic and results.

Impact:
This propagates incorrect values, impacting downstream research like molecule and atom stabilities in works such as EQGAT-Diff and Semla-Flow.

Suggested Fix:

Convert edge_types to a floating-point tensor before replacement:

edge_types = edge_types.float()
edge_types[edge_types == 4] = 1.5

MiDi/midi/metrics/molecular_metrics.py

Line 304 in 775b731

edge_types[edge_types == 4] = 1.5