Disconnected GNN: Catalyst-Adsorbate separator #44
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…. Changed a config file to reflect this.
AlvaroC-ML
changed the title
AlvaroC-ML
changed the title
…in yaml files. Also modified some yaml experiment files.
…oint for every (catalyst, adsorbate, cell) tuple.
…dataset for training purposes
…e them easier to replicate
…s get concatenated, and then passed through a 2-layer MLP to return a single value. Testing still needed.
…o=concat feature work.
…for other types of disconnected models
…model doesn't use it, and we start writing the independent model.
Import changes to prepare for gfn
vict0rsch
changed the title
Disconnected per adsorbate dataset: import changes from #48
…into disconnected_gnn
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By adding --is_disconnected as a parameter, a data transform is activated that deletes the edges between catalyst and adsorbate vertices.