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fix(dpmodel): fix normalize scale of initial parameters #4774

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Merged
wanghan-iapcm merged 2 commits into from
May 30, 2025
Merged

fix(dpmodel): fix normalize scale of initial parameters #4774

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9d52e82
fix scale of initial parameters
njzjz May 27, 2025
ae7a403
Update deepmd/dpmodel/utils/network.py
njzjz May 28, 2025
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15 changes: 12 additions & 3 deletions deepmd/dpmodel/utils/network.py
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Original file line number Diff line number Diff line change
Expand Up @@ -105,9 +105,18 @@ def __init__(
# only use_timestep when skip connection is established.
use_timestep = use_timestep and (num_out == num_in or num_out == num_in * 2)
rng = np.random.default_rng(seed)
self.w = rng.normal(size=(num_in, num_out)).astype(prec)
self.b = rng.normal(size=(num_out,)).astype(prec) if bias else None
self.idt = rng.normal(size=(num_out,)).astype(prec) if use_timestep else None
scale_factor = 1.0 / np.sqrt(num_out + num_in)
self.w = rng.normal(size=(num_in, num_out), scale=scale_factor).astype(prec)
self.b = (
rng.normal(size=(num_out,), scale=scale_factor).astype(prec)
if bias
else None
)
self.idt = (
rng.normal(size=(num_out,), scale=scale_factor).astype(prec)
if use_timestep
else None
)
self.activation_function = (
activation_function if activation_function is not None else "none"
)
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