MatInvent / diffcsp_mp20 /hparams.yaml
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model:
decoder:
_target_: models.diffcsp.cspnet.CSPNet
hidden_dim: 512
latent_dim: 0
max_atoms: 100
num_layers: 6
act_fn: silu
dis_emb: sin
num_freqs: 128
edge_style: fc
max_neighbors: 20
cutoff: ${model.radius}
ln: true
ip: true
beta_scheduler:
_target_: models.diffcsp.scheduler.BetaScheduler
timesteps: ${model.timesteps}
scheduler_mode: cosine
sigma_scheduler:
_target_: models.diffcsp.scheduler.SigmaScheduler
timesteps: ${model.timesteps}
sigma_begin: 0.005
sigma_end: 0.5
_target_: models.diffcsp.diffusion.DiffCSPModule
time_dim: 256
latent_dim: 0
cost_coord: 1.0
cost_lattice: 1.0
cost_type: 20
max_neighbors: 20
radius: 7.0
timesteps: 1000
optim:
optimizer:
_target_: torch.optim.Adam
lr: 0.001
betas:
- 0.9
- 0.999
eps: 1.0e-08
weight_decay: 0
use_lr_scheduler: true
lr_scheduler:
_target_: torch.optim.lr_scheduler.ReduceLROnPlateau
factor: 0.6
patience: 30
min_lr: 0.0001