dmlc--dgl
xnouhz
0b47e86803
* [example] arma * update * update * update * update * update * [example] dimenet * [docs] update dimenet * [docs] update tf results * update * update * update * update * update * update * update * update * update * update * update * update * update * update * update Co-authored-by: Mufei Li <mufeili1996@gmail.com>
35 行
604 B
YAML
35 行
604 B
YAML
name: "dimenet"
|
|
|
|
model:
|
|
emb_size: 128
|
|
num_blocks: 6
|
|
num_bilinear: 8
|
|
num_spherical: 7
|
|
num_radial: 6
|
|
envelope_exponent: 5
|
|
cutoff: 5.0
|
|
num_before_skip: 1
|
|
num_after_skip: 2
|
|
num_dense_output: 3
|
|
# ['mu', 'alpha', 'homo', 'lumo', 'gap', 'r2', 'zpve', 'U0', 'U', 'H', 'G', 'Cv']
|
|
targets: ['U0']
|
|
|
|
train:
|
|
num_train: 110000
|
|
num_valid: 10000
|
|
data_seed: 42
|
|
lr: 0.001
|
|
weight_decay: 0.0001
|
|
ema_decay: 0
|
|
batch_size: 45
|
|
epochs: 300
|
|
early_stopping: 20
|
|
num_workers: 18
|
|
gpu: 0
|
|
interval: 50
|
|
step_size: 100
|
|
gamma: 0.3
|
|
|
|
pretrain:
|
|
flag: False
|
|
path: 'pretrained/converted/' |