File size: 1,675 Bytes
f15d29e | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 | _target_: model.denoiser.GemNetTDenoiser
hidden_dim: 512
gemnet:
_target_: model.common.gemnet.gemnet.GemNetT
num_targets: 1
latent_dim: ${eval:'${..hidden_dim} * (1 + len(${..property_embeddings}))'} # 1 is for time encoding.
atom_embedding:
_target_: onescience.modules.layer.mattergen.embedding_block.AtomEmbedding
emb_size: ${...hidden_dim}
with_mask_type: ${eval:'${...denoise_atom_types} and "${...atom_type_diffusion}" == "mask"'}
emb_size_atom: ${..hidden_dim}
emb_size_edge: ${..hidden_dim}
max_neighbors: 50
max_cell_images_per_dim: 5
cutoff: 7.
num_blocks: 4
regress_stress: true
otf_graph: true
scale_file: ${oc.env:PROJECT_ROOT}/common/gemnet/gemnet-dT.json
denoise_atom_types: true
atom_type_diffusion: mask
property_embeddings_adapt: {}
property_embeddings: {}
defaults: [] # NOTE: to train a conditional model, unccoment entries such as property_embeddings@property_embeddings.chemical_system: chemical_system below and edit/add properties to the defaults list as desired.
# see https://stackoverflow.com/questions/71356361/selecting-multiple-configs-from-a-config-group-in-hydra-without-using-an-explici
# add via config override: +lightning_module/diffusion_module/model/property_embeddings@lightning_module.diffusion_module.model.property_embeddings.dft_bulk_modulus=dft_bulk_modulus
# delete via config override: ~lightning_module/diffusion_module/model/property_embeddings@lightning_module.diffusion_module.model.property_embeddings.chemical_system
# - property_embeddings@property_embeddings.chemical_system: chemical_system
# - property_embeddings@property_embeddings.dft_bulk_modulus: dft_bulk_modulus
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