Source code for deepmd.pt.model.network.init

# SPDX-License-Identifier: LGPL-3.0-or-later
import math
import warnings
from typing import Optional as _Optional

import torch
from torch import (
    Tensor,
)

# Copyright (c) 2024 The PyTorch Authors. All rights reserved.
#
# This file includes source code from PyTorch of version v2.3.0, which is released under the BSD-3-Clause license.
# For more information about PyTorch, visit https://pytorch.org/.


# These no_grad_* functions are necessary as wrappers around the parts of these
# functions that use `with torch.no_grad()`. The JIT doesn't support context
# managers, so these need to be implemented as builtins. Using these wrappers
# lets us keep those builtins small and re-usable.
[docs] def _no_grad_uniform_(tensor, a, b, generator=None): with torch.no_grad(): return tensor.uniform_(a, b, generator=generator)
[docs] def _no_grad_normal_(tensor, mean, std, generator=None): with torch.no_grad(): return tensor.normal_(mean, std, generator=generator)
[docs] def _no_grad_trunc_normal_(tensor, mean, std, a, b, generator=None): # Method based on https://people.sc.fsu.edu/~jburkardt/presentations/truncated_normal.pdf def norm_cdf(x): # Computes standard normal cumulative distribution function return (1.0 + math.erf(x / math.sqrt(2.0))) / 2.0 if (mean < a - 2 * std) or (mean > b + 2 * std): warnings.warn( "mean is more than 2 std from [a, b] in nn.init.trunc_normal_. " "The distribution of values may be incorrect.", stacklevel=2, ) with torch.no_grad(): # Values are generated by using a truncated uniform distribution and # then using the inverse CDF for the normal distribution. # Get upper and lower cdf values l = norm_cdf((a - mean) / std) u = norm_cdf((b - mean) / std) # Uniformly fill tensor with values from [l, u], then translate to # [2l-1, 2u-1]. tensor.uniform_(2 * l - 1, 2 * u - 1, generator=generator) # Use inverse cdf transform for normal distribution to get truncated # standard normal tensor.erfinv_() # Transform to proper mean, std tensor.mul_(std * math.sqrt(2.0)) tensor.add_(mean) # Clamp to ensure it's in the proper range tensor.clamp_(min=a, max=b) return tensor
[docs] def _no_grad_zero_(tensor): with torch.no_grad(): return tensor.zero_()
[docs] def _no_grad_fill_(tensor, val): with torch.no_grad(): return tensor.fill_(val)
[docs] def calculate_gain(nonlinearity, param=None): r"""Return the recommended gain value for the given nonlinearity function. The values are as follows: ================= ==================================================== nonlinearity gain ================= ==================================================== Linear / Identity :math:`1` Conv{1,2,3}D :math:`1` Sigmoid :math:`1` Tanh :math:`\frac{5}{3}` ReLU :math:`\sqrt{2}` Leaky Relu :math:`\sqrt{\frac{2}{1 + \text{negative\_slope}^2}}` SELU :math:`\frac{3}{4}` ================= ==================================================== .. warning:: In order to implement `Self-Normalizing Neural Networks`_ , you should use ``nonlinearity='linear'`` instead of ``nonlinearity='selu'``. This gives the initial weights a variance of ``1 / N``, which is necessary to induce a stable fixed point in the forward pass. In contrast, the default gain for ``SELU`` sacrifices the normalization effect for more stable gradient flow in rectangular layers. Args: nonlinearity: the non-linear function (`nn.functional` name) param: optional parameter for the non-linear function Examples -------- >>> gain = nn.init.calculate_gain( ... "leaky_relu", 0.2 ... ) # leaky_relu with negative_slope=0.2 .. _Self-Normalizing Neural Networks: https://papers.nips.cc/paper/2017/hash/5d44ee6f2c3f71b73125876103c8f6c4-Abstract.html """ linear_fns = [ "linear", "conv1d", "conv2d", "conv3d", "conv_transpose1d", "conv_transpose2d", "conv_transpose3d", ] if nonlinearity in linear_fns or nonlinearity == "sigmoid": return 1 elif nonlinearity == "tanh": return 5.0 / 3 elif nonlinearity == "relu": return math.sqrt(2.0) elif nonlinearity == "leaky_relu": if param is None: negative_slope = 0.01 elif ( not isinstance(param, bool) and isinstance(param, int) or isinstance(param, float) ): # True/False are instances of int, hence check above negative_slope = param else: raise ValueError(f"negative_slope {param} not a valid number") return math.sqrt(2.0 / (1 + negative_slope**2)) elif nonlinearity == "selu": return ( 3.0 / 4 ) # Value found empirically (https://github.com/pytorch/pytorch/pull/50664) else: raise ValueError(f"Unsupported nonlinearity {nonlinearity}")
[docs] def _calculate_fan_in_and_fan_out(tensor): dimensions = tensor.dim() if dimensions < 2: raise ValueError( "Fan in and fan out can not be computed for tensor with fewer than 2 dimensions" ) num_input_fmaps = tensor.size(1) num_output_fmaps = tensor.size(0) receptive_field_size = 1 if tensor.dim() > 2: # math.prod is not always available, accumulate the product manually # we could use functools.reduce but that is not supported by TorchScript for s in tensor.shape[2:]: receptive_field_size *= s fan_in = num_input_fmaps * receptive_field_size fan_out = num_output_fmaps * receptive_field_size return fan_in, fan_out
[docs] def _calculate_correct_fan(tensor, mode): mode = mode.lower() valid_modes = ["fan_in", "fan_out"] if mode not in valid_modes: raise ValueError(f"Mode {mode} not supported, please use one of {valid_modes}") fan_in, fan_out = _calculate_fan_in_and_fan_out(tensor) return fan_in if mode == "fan_in" else fan_out
[docs] def zeros_(tensor: Tensor) -> Tensor: r"""Fill the input Tensor with the scalar value `0`. Args: tensor: an n-dimensional `torch.Tensor` Examples -------- >>> w = torch.empty(3, 5) >>> nn.init.zeros_(w) """ return _no_grad_zero_(tensor)
[docs] def ones_(tensor: Tensor) -> Tensor: r"""Fill the input Tensor with the scalar value `1`. Args: tensor: an n-dimensional `torch.Tensor` Examples -------- >>> w = torch.empty(3, 5) >>> nn.init.ones_(w) """ return _no_grad_fill_(tensor, 1.0)
[docs] def constant_(tensor: Tensor, val: float) -> Tensor: r"""Fill the input Tensor with the value :math:`\text{val}`. Args: tensor: an n-dimensional `torch.Tensor` val: the value to fill the tensor with Examples -------- >>> w = torch.empty(3, 5) >>> nn.init.constant_(w, 0.3) """ if torch.overrides.has_torch_function_variadic(tensor): return torch.overrides.handle_torch_function( constant_, (tensor,), tensor=tensor, val=val ) return _no_grad_fill_(tensor, val)
[docs] def normal_( tensor: Tensor, mean: float = 0.0, std: float = 1.0, generator: _Optional[torch.Generator] = None, ) -> Tensor: r"""Fill the input Tensor with values drawn from the normal distribution. :math:`\mathcal{N}(\text{mean}, \text{std}^2)`. Args: tensor: an n-dimensional `torch.Tensor` mean: the mean of the normal distribution std: the standard deviation of the normal distribution generator: the torch Generator to sample from (default: None) Examples -------- >>> w = torch.empty(3, 5) >>> nn.init.normal_(w) """ if torch.overrides.has_torch_function_variadic(tensor): return torch.overrides.handle_torch_function( normal_, (tensor,), tensor=tensor, mean=mean, std=std, generator=generator ) return _no_grad_normal_(tensor, mean, std, generator)
[docs] def trunc_normal_( tensor: Tensor, mean: float = 0.0, std: float = 1.0, a: float = -2.0, b: float = 2.0, generator: _Optional[torch.Generator] = None, ) -> Tensor: r"""Fill the input Tensor with values drawn from a truncated normal distribution. The values are effectively drawn from the normal distribution :math:`\mathcal{N}(\text{mean}, \text{std}^2)` with values outside :math:`[a, b]` redrawn until they are within the bounds. The method used for generating the random values works best when :math:`a \leq \text{mean} \leq b`. Args: tensor: an n-dimensional `torch.Tensor` mean: the mean of the normal distribution std: the standard deviation of the normal distribution a: the minimum cutoff value b: the maximum cutoff value generator: the torch Generator to sample from (default: None) Examples -------- >>> w = torch.empty(3, 5) >>> nn.init.trunc_normal_(w) """ return _no_grad_trunc_normal_(tensor, mean, std, a, b, generator=generator)
[docs] def kaiming_uniform_( tensor: Tensor, a: float = 0, mode: str = "fan_in", nonlinearity: str = "leaky_relu", generator: _Optional[torch.Generator] = None, ): r"""Fill the input `Tensor` with values using a Kaiming uniform distribution. The method is described in `Delving deep into rectifiers: Surpassing human-level performance on ImageNet classification` - He, K. et al. (2015). The resulting tensor will have values sampled from :math:`\mathcal{U}(-\text{bound}, \text{bound})` where .. math:: \text{bound} = \text{gain} \times \sqrt{\frac{3}{\text{fan\_mode}}} Also known as He initialization. Args: tensor: an n-dimensional `torch.Tensor` a: the negative slope of the rectifier used after this layer (only used with ``'leaky_relu'``) mode: either ``'fan_in'`` (default) or ``'fan_out'``. Choosing ``'fan_in'`` preserves the magnitude of the variance of the weights in the forward pass. Choosing ``'fan_out'`` preserves the magnitudes in the backwards pass. nonlinearity: the non-linear function (`nn.functional` name), recommended to use only with ``'relu'`` or ``'leaky_relu'`` (default). generator: the torch Generator to sample from (default: None) Examples -------- >>> w = torch.empty(3, 5) >>> nn.init.kaiming_uniform_(w, mode="fan_in", nonlinearity="relu") """ if torch.overrides.has_torch_function_variadic(tensor): return torch.overrides.handle_torch_function( kaiming_uniform_, (tensor,), tensor=tensor, a=a, mode=mode, nonlinearity=nonlinearity, generator=generator, ) if 0 in tensor.shape: warnings.warn("Initializing zero-element tensors is a no-op") return tensor fan = _calculate_correct_fan(tensor, mode) gain = calculate_gain(nonlinearity, a) std = gain / math.sqrt(fan) bound = math.sqrt(3.0) * std # Calculate uniform bounds from standard deviation with torch.no_grad(): return tensor.uniform_(-bound, bound, generator=generator)
[docs] def kaiming_normal_( tensor: Tensor, a: float = 0, mode: str = "fan_in", nonlinearity: str = "leaky_relu", generator: _Optional[torch.Generator] = None, ): r"""Fill the input `Tensor` with values using a Kaiming normal distribution. The method is described in `Delving deep into rectifiers: Surpassing human-level performance on ImageNet classification` - He, K. et al. (2015). The resulting tensor will have values sampled from :math:`\mathcal{N}(0, \text{std}^2)` where .. math:: \text{std} = \frac{\text{gain}}{\sqrt{\text{fan\_mode}}} Also known as He initialization. Args: tensor: an n-dimensional `torch.Tensor` a: the negative slope of the rectifier used after this layer (only used with ``'leaky_relu'``) mode: either ``'fan_in'`` (default) or ``'fan_out'``. Choosing ``'fan_in'`` preserves the magnitude of the variance of the weights in the forward pass. Choosing ``'fan_out'`` preserves the magnitudes in the backwards pass. nonlinearity: the non-linear function (`nn.functional` name), recommended to use only with ``'relu'`` or ``'leaky_relu'`` (default). generator: the torch Generator to sample from (default: None) Examples -------- >>> w = torch.empty(3, 5) >>> nn.init.kaiming_normal_(w, mode="fan_out", nonlinearity="relu") """ if 0 in tensor.shape: warnings.warn("Initializing zero-element tensors is a no-op") return tensor fan = _calculate_correct_fan(tensor, mode) gain = calculate_gain(nonlinearity, a) std = gain / math.sqrt(fan) with torch.no_grad(): return tensor.normal_(0, std, generator=generator)
[docs] def xavier_uniform_( tensor: Tensor, gain: float = 1.0, generator: _Optional[torch.Generator] = None ) -> Tensor: r"""Fill the input `Tensor` with values using a Xavier uniform distribution. The method is described in `Understanding the difficulty of training deep feedforward neural networks` - Glorot, X. & Bengio, Y. (2010). The resulting tensor will have values sampled from :math:`\mathcal{U}(-a, a)` where .. math:: a = \text{gain} \times \sqrt{\frac{6}{\text{fan\_in} + \text{fan\_out}}} Also known as Glorot initialization. Args: tensor: an n-dimensional `torch.Tensor` gain: an optional scaling factor generator: the torch Generator to sample from (default: None) Examples -------- >>> w = torch.empty(3, 5) >>> nn.init.xavier_uniform_(w, gain=nn.init.calculate_gain("relu")) """ fan_in, fan_out = _calculate_fan_in_and_fan_out(tensor) std = gain * math.sqrt(2.0 / float(fan_in + fan_out)) a = math.sqrt(3.0) * std # Calculate uniform bounds from standard deviation return _no_grad_uniform_(tensor, -a, a, generator)
[docs] def xavier_normal_( tensor: Tensor, gain: float = 1.0, generator: _Optional[torch.Generator] = None, ) -> Tensor: r"""Fill the input `Tensor` with values using a Xavier normal distribution. The method is described in `Understanding the difficulty of training deep feedforward neural networks` - Glorot, X. & Bengio, Y. (2010). The resulting tensor will have values sampled from :math:`\mathcal{N}(0, \text{std}^2)` where .. math:: \text{std} = \text{gain} \times \sqrt{\frac{2}{\text{fan\_in} + \text{fan\_out}}} Also known as Glorot initialization. Args: tensor: an n-dimensional `torch.Tensor` gain: an optional scaling factor generator: the torch Generator to sample from (default: None) Examples -------- >>> w = torch.empty(3, 5) >>> nn.init.xavier_normal_(w) """ fan_in, fan_out = _calculate_fan_in_and_fan_out(tensor) std = gain * math.sqrt(2.0 / float(fan_in + fan_out)) return _no_grad_normal_(tensor, 0.0, std, generator)