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3ac1d94 | 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 31 32 33 34 35 36 37 38 39 40 | model:
hidden_channels: 256
encoder:
name: egnn
num_layers: 6
hidden_dim: 256
edge_dim: 0
num_r_gaussian: 64
act_fn: relu
norm: False
cutoff: 10.0
knn: 48 # kNN Graph
train:
seed: 2021
batch_size: 4
num_workers: 4
max_epochs: 200
report_iter: 200
val_freq: 1
pos_noise_std: 0.1
max_grad_norm: 10.
optimizer:
type: adam
lr: 1.e-4
weight_decay: 0
beta1: 0.99
beta2: 0.999
scheduler:
type: plateau
factor: 0.6
patience: 10
min_lr: 1.e-5
dataset:
name: pdbbind
heavy_only: True
path: ${ONESCIENCE_DATASETS_DIR}/targetdiff/data/pdbbind_v2020/pocket_10_general
split: ${ONESCIENCE_DATASETS_DIR}/targetdiff/data/pdbbind_v2020/pocket_10_general/split.pt
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