deepmd.pt.model.network package

Submodules

deepmd.pt.model.network.mlp module

class deepmd.pt.model.network.mlp.MLP(*args, **kwargs)

Bases: NN

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
call(x)	Forward pass.
children()	Return an iterator over immediate children modules.
clear()	Clear the network parameters to zero.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
deserialize(data)	Deserialize the network from a dict.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x)	Forward pass.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
serialize()	Serialize the network to a dict.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__
check_shape_consistency

forward(x)

Forward pass.

Parameters

xnp.ndarray

The input.

Returns

np.ndarray

The output.

training: bool

class deepmd.pt.model.network.mlp.MLPLayer(num_in, num_out, bias: bool = True, use_timestep: bool = False, activation_function: Optional[str] = None, resnet: bool = False, bavg: float = 0.0, stddev: float = 1.0, precision: str = 'float64')

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
deserialize(data)	Deserialize the layer from a dict.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(xx)	One MLP layer used by DP model.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
serialize()	Serialize the layer to a dict.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__
check_type_consistency
dim_in
dim_out

check_type_consistency()

classmethod deserialize(data: dict) → MLPLayer

Deserialize the layer from a dict.

Parameters

datadict

The dict to deserialize from.

dim_in() → int

dim_out() → int

forward(xx: Tensor) → Tensor

One MLP layer used by DP model.

Parameters

xxtorch.Tensor

The input.

Returns

yy: torch.Tensor

The output.

serialize() → dict

Serialize the layer to a dict.

Returns

dict

The serialized layer.

training: bool

class deepmd.pt.model.network.mlp.NetworkCollection(*args, **kwargs)

Bases: NetworkCollection, Module

PyTorch implementation of NetworkCollection.

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
check_completeness()	Check whether the collection is complete.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
deserialize(data)	Deserialize the networks from a dict.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(*input)	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
serialize()	Serialize the networks to a dict.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

NETWORK_TYPE_MAP: ClassVar[Dict[str, type]] = {'embedding_network': <class 'deepmd.dpmodel.utils.network.make_embedding_network.<locals>.EN'>, 'fitting_network': <class 'deepmd.dpmodel.utils.network.make_fitting_network.<locals>.FN'>, 'network': <class 'deepmd.pt.model.network.mlp.MLP'>}

deepmd.pt.model.network.mlp.empty_t(shape, precision)

deepmd.pt.model.network.network module

class deepmd.pt.model.network.network.AtomAttention(q_dim: int, k_dim: int, v_dim: int, pair_dim: int, head_dim: int, num_heads: int, gating: bool = False, dropout: float = 0.0)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(q, k, v, nlist, pair[, mask])	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(q: Tensor, k: Tensor, v: Tensor, nlist: Tensor, pair: Tensor, mask: Optional[Tensor] = None) → Tensor

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.Attention(q_dim: int, k_dim: int, v_dim: int, head_dim: int, num_heads: int, gating: bool = False, dropout: float = 0.0)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(q, k, v, bias[, mask])	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(q: Tensor, k: Tensor, v: Tensor, bias: Tensor, mask: Optional[Tensor] = None) → Tensor

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.DropPath(prob=None)

Bases: Module

Drop paths (Stochastic Depth) per sample (when applied in main path of residual blocks).

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x)	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

extra_repr() → str

Set the extra representation of the module.

To print customized extra information, you should re-implement this method in your own modules. Both single-line and multi-line strings are acceptable.

forward(x)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.Dropout(p)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x[, inplace])	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(x, inplace: bool = False)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.Embedding(num_embeddings: int, embedding_dim: int, padding_idx: Optional[int] = None, dtype=torch.float64)

Bases: Embedding

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(input)	Define the computation performed at every call.
from_pretrained(embeddings[, freeze, ...])	Create Embedding instance from given 2-dimensional FloatTensor.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__
reset_parameters

embedding_dim: int

freeze: bool

max_norm: Optional[float]

norm_type: float

num_embeddings: int

padding_idx: Optional[int]

scale_grad_by_freq: bool

sparse: bool

weight: Tensor

class deepmd.pt.model.network.network.EnergyHead(input_dim, output_dim)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x)	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(x)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.Evoformer2bEncoder(nnei: int, layer_num: int = 6, attn_head: int = 8, atomic_dim: int = 1024, pair_dim: int = 100, feature_dim: int = 1024, ffn_dim: int = 2048, post_ln: bool = False, final_layer_norm: bool = True, final_head_layer_norm: bool = False, emb_layer_norm: bool = False, atomic_residual: bool = False, evo_residual: bool = False, residual_factor: float = 1.0, activation_function: str = 'gelu')

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(atomic_rep, pair_rep, nlist, ...)	Encoder the atomic and pair representations.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(atomic_rep, pair_rep, nlist, nlist_type, nlist_mask)

Encoder the atomic and pair representations.

Args: - atomic_rep: Atomic representation with shape [nframes, nloc, atomic_dim]. - pair_rep: Pair representation with shape [nframes, nloc, nnei, pair_dim]. - nlist: Neighbor list with shape [nframes, nloc, nnei]. - nlist_type: Neighbor types with shape [nframes, nloc, nnei]. - nlist_mask: Neighbor mask with shape [nframes, nloc, nnei], False if blank.

Returns

• atomic_rep: Atomic representation after encoder with shape [nframes, nloc, feature_dim].

• transformed_atomic_rep: Transformed atomic representation after encoder with shape [nframes, nloc, atomic_dim].

• pair_rep: Pair representation after encoder with shape [nframes, nloc, nnei, attn_head].

• delta_pair_rep: Delta pair representation after encoder with shape [nframes, nloc, nnei, attn_head].

• norm_x: Normalization loss of atomic_rep.

• norm_delta_pair_rep: Normalization loss of delta_pair_rep.

training: bool

class deepmd.pt.model.network.network.Evoformer3bEncoder(nnei, layer_num=6, attn_head=8, atomic_dim=768, pair_dim=64, pair_hidden_dim=32, ffn_embedding_dim=3072, dropout: float = 0.1, droppath_prob: float = 0.0, pair_dropout: float = 0.25, attention_dropout: float = 0.1, activation_dropout: float = 0.1, pre_ln: bool = True, tri_update: bool = True, **kwargs)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x, pair[, attn_mask, pair_mask, ...])	Encoder the atomic and pair representations.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(x, pair, attn_mask=None, pair_mask=None, atom_mask=None)

Encoder the atomic and pair representations.

Parameters

• x – Atomic representation with shape [ncluster, natoms, atomic_dim].

• pair – Pair representation with shape [ncluster, natoms, natoms, pair_dim].

• attn_mask – Attention mask (with -inf for softmax) with shape [ncluster, head, natoms, natoms].

• pair_mask – Pair mask (with 1 for real atom pair and 0 for padding) with shape [ncluster, natoms, natoms].

• atom_mask – Atom mask (with 1 for real atom and 0 for padding) with shape [ncluster, natoms].

Returns

x: Atomic representation with shape [ncluster, natoms, atomic_dim].

pair: Pair representation with shape [ncluster, natoms, natoms, pair_dim].

training: bool

class deepmd.pt.model.network.network.Evoformer3bEncoderLayer(nnei, embedding_dim: int = 768, pair_dim: int = 64, pair_hidden_dim: int = 32, ffn_embedding_dim: int = 3072, num_attention_heads: int = 8, dropout: float = 0.1, droppath_prob: float = 0.0, pair_dropout: float = 0.25, attention_dropout: float = 0.1, activation_dropout: float = 0.1, pre_ln: bool = True, tri_update: bool = True)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x, pair[, nlist, attn_mask, ...])	Encoder the atomic and pair representations.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__
shared_dropout
update_pair

forward(x: Tensor, pair: Tensor, nlist: Optional[Tensor] = None, attn_mask: Optional[Tensor] = None, pair_mask: Optional[Tensor] = None, op_mask: float = 1.0, op_norm: float = 1.0)

Encoder the atomic and pair representations.

Args: - x: Atomic representation with shape [ncluster, natoms, embed_dim]. - pair: Pair representation with shape [ncluster, natoms, natoms, pair_dim]. - attn_mask: Attention mask with shape [ncluster, head, natoms, natoms]. - pair_mask: Neighbor mask with shape [ncluster, natoms, natoms].

shared_dropout(x, shared_dim, dropout)

training: bool

update_pair(x, pair, nlist, op_mask, op_norm)

class deepmd.pt.model.network.network.EvoformerEncoderLayer(feature_dim: int = 768, ffn_dim: int = 2048, attn_head: int = 8, activation_fn: str = 'gelu', post_ln: bool = False)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x[, attn_bias, nlist_mask, nlist, ...])	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(x, attn_bias: Optional[Tensor] = None, nlist_mask: Optional[Tensor] = None, nlist: Optional[Tensor] = None, return_attn=True)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.GatedSelfAttetion(nnei, embed_dim, hidden_dim, dotr=False, do_mask=False, scaling_factor=1.0, head_num=1, normalize=True, temperature=None, bias=True, smooth=True)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(query, nei_mask[, input_r, sw, ...])	param query input G, [nframes * nloc, nnei, embed_dim].
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(query, nei_mask, input_r: Optional[Tensor] = None, sw: Optional[Tensor] = None, attnw_shift: float = 20.0)

Parameters

• query – input G, [nframes * nloc, nnei, embed_dim].

• nei_mask – neighbor mask, [nframes * nloc, nnei].

• input_r – normalized radial, [nframes, nloc, nei, 3].

Returns

type_embedding:

training: bool

class deepmd.pt.model.network.network.GaussianEmbedding(rcut, kernel_num, num_pair, embed_dim, pair_embed_dim, sel, ntypes, atomic_sum_gbf)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(coord_selected, atom_feature, ...)	Calculate decoded embedding for each atom.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(coord_selected, atom_feature, edge_type_2dim, edge_feature)

Calculate decoded embedding for each atom. :param coord_selected: Clustered atom coordinates with shape [nframes*nloc, natoms, 3]. :param atom_feature: Previous calculated atomic features with shape [nframes*nloc, natoms, embed_dim]. :param edge_type_2dim: Edge index for gbf calculation with shape [nframes*nloc, natoms, natoms, 2]. :param edge_feature: Previous calculated edge features with shape [nframes*nloc, natoms, natoms, pair_dim].

Returns

atom_feature: Updated atomic features with shape [nframes*nloc, natoms, embed_dim].

attn_bias: Updated edge features as attention bias with shape [nframes*nloc, natoms, natoms, pair_dim].

delta_pos: Delta position for force/vector prediction with shape [nframes*nloc, natoms, natoms, 3].

training: bool

class deepmd.pt.model.network.network.GaussianKernel(K=128, num_pair=512, std_width=1.0, start=0.0, stop=9.0)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x, atom_pair)	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(x, atom_pair)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.Identity

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x)	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(x)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.Linear(d_in: int, d_out: int, bias: bool = True, init: str = 'default')

Bases: Linear

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(input)	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__
reset_parameters

in_features: int

out_features: int

weight: Tensor

class deepmd.pt.model.network.network.LocalSelfMultiheadAttention(feature_dim, attn_head, scaling_factor=1.0)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(query[, attn_bias, nlist_mask, ...])	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(query, attn_bias: Optional[Tensor] = None, nlist_mask: Optional[Tensor] = None, nlist: Optional[Tensor] = None, return_attn=True)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.MaskLMHead(embed_dim, output_dim, activation_fn, weight=None)

Bases: Module

Head for masked language modeling.

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(features[, masked_tokens])	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(features, masked_tokens: Optional[Tensor] = None, **kwargs)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.NeighborWiseAttention(layer_num, nnei, embed_dim, hidden_dim, dotr=False, do_mask=False, post_ln=True, ffn=False, ffn_embed_dim=1024, activation='tanh', scaling_factor=1.0, head_num=1, normalize=True, temperature=None)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(input_G, nei_mask[, input_r, sw])	param input_G Input G, [nframes * nloc, nnei, embed_dim].
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(input_G, nei_mask, input_r: Optional[Tensor] = None, sw: Optional[Tensor] = None)

Parameters

• input_G – Input G, [nframes * nloc, nnei, embed_dim].

• nei_mask – neighbor mask, [nframes * nloc, nnei].

• input_r – normalized radial, [nframes, nloc, nei, 3].

Returns

out: Output G, [nframes * nloc, nnei, embed_dim]

training: bool

class deepmd.pt.model.network.network.NeighborWiseAttentionLayer(nnei, embed_dim, hidden_dim, dotr=False, do_mask=False, post_ln=True, ffn=False, ffn_embed_dim=1024, activation='tanh', scaling_factor=1.0, head_num=1, normalize=True, temperature=None)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x, nei_mask[, input_r, sw])	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

ffn: Final[bool]

forward(x, nei_mask, input_r: Optional[Tensor] = None, sw: Optional[Tensor] = None)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

class deepmd.pt.model.network.network.NodeTaskHead(embed_dim: int, pair_dim: int, num_head: int)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(query, pair, delta_pos[, attn_mask])	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__
zero_init

forward(query: Tensor, pair: Tensor, delta_pos: Tensor, attn_mask: Optional[Tensor] = None) → Tensor

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

zero_init()

class deepmd.pt.model.network.network.NonLinear(input, output_size, hidden=None)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x)	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__
zero_init

forward(x)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

zero_init()

class deepmd.pt.model.network.network.NonLinearHead(input_dim, out_dim, activation_fn, hidden=None)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x)	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(x)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.OuterProduct(d_atom, d_pair, d_hid=32)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(m, nlist, op_mask, op_norm)	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(m: Tensor, nlist: Tensor, op_mask: float, op_norm: float) → Tensor

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.ResidualDeep(type_id, embedding_width, neuron, bias_atom_e, out_dim=1, resnet_dt=False)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(inputs)	Calculate decoded embedding for each atom.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(inputs)

Calculate decoded embedding for each atom.

Args: - inputs: Embedding net output per atom. Its shape is [nframes*nloc, self.embedding_width].

Returns

• torch.Tensor: Output layer with shape [nframes*nloc, self.neuron[-1]].

training: bool

class deepmd.pt.model.network.network.ResidualLinear(num_in, num_out, bavg=0.0, stddev=1.0, resnet_dt=False)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(inputs)	Return X ?+ X*W+b.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(inputs)

Return X ?+ X*W+b.

resnet: Final[int]

class deepmd.pt.model.network.network.SimpleLinear(num_in, num_out, bavg=0.0, stddev=1.0, use_timestep=False, activate=None, bias: bool = True)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(inputs)	Return X*W+b.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(inputs)

Return X*W+b.

use_timestep: Final[bool]

deepmd.pt.model.network.network.Tensor(*shape)

class deepmd.pt.model.network.network.Transition(d_in, n, dropout=0.0)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(x)	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(x: Tensor) → Tensor

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.TriangleMultiplication(d_pair, d_hid)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(z[, mask])	Define the computation performed at every call.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(z: Tensor, mask: Optional[Tensor] = None) → Tensor

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

training: bool

class deepmd.pt.model.network.network.TypeEmbedNet(type_nums, embed_dim, bavg=0.0, stddev=1.0)

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(atype)	param atype Type of each input, [nframes, nloc] or [nframes, nloc, nnei].
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
share_params(base_class, shared_level[, resume])	Share the parameters of self to the base_class with shared_level during multitask training.
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(atype)

Parameters

atype – Type of each input, [nframes, nloc] or [nframes, nloc, nnei].

Returns

type_embedding:

share_params(base_class, shared_level, resume=False)

Share the parameters of self to the base_class with shared_level during multitask training. If not start from checkpoint (resume is False), some seperated parameters (e.g. mean and stddev) will be re-calculated across different classes.

training: bool

class deepmd.pt.model.network.network.TypeFilter(offset, length, neuron, return_G=False, tebd_dim=0, use_tebd=False, tebd_mode='concat')

Bases: Module

Methods

add_module(name, module)	Add a child module to the current module.
apply(fn)	Apply fn recursively to every submodule (as returned by .children()) as well as self.
bfloat16()	Casts all floating point parameters and buffers to bfloat16 datatype.
buffers([recurse])	Return an iterator over module buffers.
children()	Return an iterator over immediate children modules.
compile(*args, **kwargs)	Compile this Module's forward using torch.compile().
cpu()	Move all model parameters and buffers to the CPU.
cuda([device])	Move all model parameters and buffers to the GPU.
double()	Casts all floating point parameters and buffers to double datatype.
eval()	Set the module in evaluation mode.
extra_repr()	Set the extra representation of the module.
float()	Casts all floating point parameters and buffers to float datatype.
forward(inputs[, atype_tebd, nlist_tebd])	Calculate decoded embedding for each atom.
get_buffer(target)	Return the buffer given by target if it exists, otherwise throw an error.
get_extra_state()	Return any extra state to include in the module's state_dict.
get_parameter(target)	Return the parameter given by target if it exists, otherwise throw an error.
get_submodule(target)	Return the submodule given by target if it exists, otherwise throw an error.
half()	Casts all floating point parameters and buffers to half datatype.
ipu([device])	Move all model parameters and buffers to the IPU.
load_state_dict(state_dict[, strict, assign])	Copy parameters and buffers from state_dict into this module and its descendants.
modules()	Return an iterator over all modules in the network.
named_buffers([prefix, recurse, ...])	Return an iterator over module buffers, yielding both the name of the buffer as well as the buffer itself.
named_children()	Return an iterator over immediate children modules, yielding both the name of the module as well as the module itself.
named_modules([memo, prefix, remove_duplicate])	Return an iterator over all modules in the network, yielding both the name of the module as well as the module itself.
named_parameters([prefix, recurse, ...])	Return an iterator over module parameters, yielding both the name of the parameter as well as the parameter itself.
parameters([recurse])	Return an iterator over module parameters.
register_backward_hook(hook)	Register a backward hook on the module.
register_buffer(name, tensor[, persistent])	Add a buffer to the module.
register_forward_hook(hook, *[, prepend, ...])	Register a forward hook on the module.
register_forward_pre_hook(hook, *[, ...])	Register a forward pre-hook on the module.
register_full_backward_hook(hook[, prepend])	Register a backward hook on the module.
register_full_backward_pre_hook(hook[, prepend])	Register a backward pre-hook on the module.
register_load_state_dict_post_hook(hook)	Register a post hook to be run after module's load_state_dict is called.
register_module(name, module)	Alias for add_module().
register_parameter(name, param)	Add a parameter to the module.
register_state_dict_pre_hook(hook)	Register a pre-hook for the load_state_dict() method.
requires_grad_([requires_grad])	Change if autograd should record operations on parameters in this module.
set_extra_state(state)	Set extra state contained in the loaded state_dict.
share_memory()	See torch.Tensor.share_memory_().
state_dict(*args[, destination, prefix, ...])	Return a dictionary containing references to the whole state of the module.
to(*args, **kwargs)	Move and/or cast the parameters and buffers.
to_empty(*, device[, recurse])	Move the parameters and buffers to the specified device without copying storage.
train([mode])	Set the module in training mode.
type(dst_type)	Casts all parameters and buffers to dst_type.
xpu([device])	Move all model parameters and buffers to the XPU.
zero_grad([set_to_none])	Reset gradients of all model parameters.

__call__

forward(inputs, atype_tebd: Optional[Tensor] = None, nlist_tebd: Optional[Tensor] = None)

Calculate decoded embedding for each atom.

Args: - inputs: Descriptor matrix. Its shape is [nframes*natoms[0], len_descriptor].

Returns

• torch.Tensor: Embedding contributed by me. Its shape is [nframes*natoms[0], 4, self.neuron[-1]].

tebd_mode: Final[str]

use_tebd: Final[bool]

deepmd.pt.model.network.network.checkpoint_sequential(functions, input_x, enabled=True)

deepmd.pt.model.network.network.softmax_dropout(input_x, dropout_prob, is_training=True, mask=None, bias=None, inplace=True)