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linear layer+ activation layer embedding

时间: 2025-07-06 17:52:22 浏览: 6
### 如何在嵌入中使用线性层和激活层 #### 嵌入的概念及其作用 嵌入是一种将离散变量转换成连续向量表示的方法。通过这种方式,可以捕捉到数据之间的语义关系并减少维度。通常情况下,在自然语言处理任务中,词会被映射为固定长度的实数向量。 #### 线性变换的作用于嵌入空间 在线性层的帮助下,输入特征可以通过矩阵乘法被投影至新的潜在空间内[^1]。对于给定大小为 \(d_{\text{in}}\) 的输入张量以及目标维度 \(d_{\text{out}}\) ,线性层会学习一个形状为 \((d_{\text{in}}, d_{\text{out}})\) 的权重矩阵 W 和偏置 b 。当应用于嵌入时,这允许调整原始嵌入的空间结构以更好地适应下游任务的需求: ```python import torch.nn as nn class EmbeddingWithLinear(nn.Module): def __init__(self, vocab_size, embed_dim, output_dim): super(EmbeddingWithLinear, self).__init__() self.embedding = nn.Embedding(vocab_size, embed_dim) self.linear = nn.Linear(embed_dim, output_dim) def forward(self, x): embedded = self.embedding(x) # (batch_size, seq_len, embed_dim) transformed = self.linear(embedded) # (batch_size, seq_len, output_dim) return transformed ``` #### 激活函数引入非线性特性 仅靠线性操作无法表达复杂的模式;因此,在实际应用中往往会在每一层之后加入激活函数来增加模型容量。ReLU 是一种常用的激活方法因为它能够有效缓解梯度消失问题并且计算效率高: ```python import torch.nn.functional as F def apply_activation(layer_output): activated = F.relu(layer_output) return activated ``` 结合上述两部分代码片段可得如下完整的实现方案: ```python class EmbeddingLayerWithActivation(nn.Module): def __init__(self, vocab_size, embed_dim, hidden_dim): super().__init__() self.embeddings = nn.Embedding(vocab_size, embed_dim) self.fc = nn.Linear(embed_dim, hidden_dim) def forward(self, text): embedded = self.embeddings(text).squeeze() # 应用嵌入层 linear_transformed = self.fc(embedded) # 进行线性变化 final_output = F.relu(linear_transformed) # 添加激活功能 return final_output ``` 此架构不仅实现了从词汇索引到低维稠密向量的有效映射,还利用了线性和非线性的组合提高了表征能力。
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I am an AI language model and cannot create images directly. However, I can describe the structure of the DeepNeuralNet class in a text format, which you can use as a guide to drawing the network structure. The structure looks like this: 1. Input Layer: This is where the network receives user and item inputs. Each input goes through an embedding layer, with n_users and n_items as the number of embeddings, and n_factors as the size of the embeddings. 2. Concatenation Layer: The output of the user and item embedding layers is concatenated, resulting in a tensor of shape (batch_size, n_factors*2). 3. Fully Connected Hidden Layers: The concatenated tensor is then passed through a series of fully connected layers. In your case, you have two hidden layers of sizes 64 and 32. Each layer is defined as a Linear layer with a specified number of input and output features, and these layers are stored in a ModuleList (fc_layers). 4. Dropout Layer: After passing through the hidden layers, the network goes through a dropout layer with probability 0.2. This randomly sets some elements to zero during training to prevent overfitting. 5. Output Layer: After the dropout layer, the network passes through another Linear layer, which reduces the tensor's dimension to 1. 6. Sigmoid Activation: Finally, the output goes through a sigmoid activation function, which squashes the output value between 0 and 1. The sigmoid activation is applied to make the output ready for predicting ratings or binary outcomes such as preferences. To draw the structure, you can use rectangles to represent the Linear layers and circles for activation functions. Label the rectangles with the number of input and output features, and label the circles with the activation function's name. Connect the rectangles with lines to visualize the information flow.用图展示这个网络层·

from BaseNN import nn import numpy as np import torch # 初始化模型 model = nn('cls') # 正确加载模型(三步法) # 1. 加载权重字典 state_dict = torch.load('model.pth', map_location='cpu') # 确保CPU兼容性[^1] # 2. 重建模型结构(必须与训练时一致) # 示例结构,需替换为您的实际结构 model.add('linear', input_size=100, output_size=50, activation='relu') model.add('linear', input_size=50, output_size=10, activation='softmax') # 3. 将权重注入模型 model.model.load_state_dict(state_dict) # 关键步骤[^2] # 设置推理设备 device = torch.device("cuda" if torch.cuda.is_available() else "cpu") model.model = model.model.to(device) # 转移模型到设备[^3] model.model.eval() # 设置为评估模式 # 执行推理 input_data = '长' with torch.no_grad(): # 禁用梯度计算 result = model.inference(data=input_data) # 处理输出 output = result[0].detach().cpu().numpy() # 确保数据在CPU上 print("output: ", output) index = np.argmax(output) w = model.ix2word[index] # 确保ix2word已定义 print("word:", w) --------------------------------------------------------------------------- KeyError Traceback (most recent call last) Cell In[14], line 14 10 state_dict = torch.load('model.pth', map_location='cpu') # 确保CPU兼容性[^1] 12 # 2. 重建模型结构(必须与训练时一致) 13 # 示例结构,需替换为您的实际结构 ---> 14 model.add('linear', input_size=100, output_size=50, activation='relu') 15 model.add('linear', input_size=50, output_size=10, activation='softmax') 17 # 3. 将权重注入模型 File /opt/conda/envs/mmedu/lib/python3.8/site-packages/BaseNN/BaseNN.py:308, in nn.add(self, layer, activation, optimizer, **kw) 306 if layer == 'linear': 307 self.model.add_module('reshape', Reshape(self.batchsize)) --> 308 self.model.add_module('linear' + str(self.layers_num), torch.nn.Linear(kw['size'][0], kw['size'][1])) 309 self.last_channel = kw['size'][1] 310 print("增加全连接层,输入维度:{},输出维度:{}。".format(kw['size'][0], kw['size'][1])) KeyError: 'size'

import torch as th import torch.nn as nn import torch.functional as F import dgl import dgl.nn as dglnn import sklearn.linear_model as lm import sklearn.metrics as skm import tqdm import torch, gc class SAGE(nn.Module): def __init__(self, in_feats, n_hidden, n_classes, classes, n_layers, activation, dropout, aggregator_type='gcn'): super().__init__() self.init(in_feats, n_hidden, n_classes,classes, n_layers, activation, dropout, aggregator_type) def init(self, in_feats, n_hidden, n_classes,classes, n_layers, activation, dropout, aggregator_type): self.n_layers = n_layers self.n_hidden = n_hidden self.n_classes = n_classes self.classes=classes self.layers = nn.ModuleList() if n_layers > 1: self.layers.append(dglnn.SAGEConv(in_feats, n_hidden, aggregator_type)) for i in range(1, n_layers - 1): self.layers.append(dglnn.SAGEConv(n_hidden, n_hidden, aggregator_type)) self.layers.append(dglnn.SAGEConv(n_hidden, n_classes, aggregator_type)) else: self.layers.append(dglnn.SAGEConv(in_feats, n_classes, aggregator_type)) self.fc=nn.Linear(n_hidden,classes) self.dropout = nn.Dropout(dropout) self.activation = activation def get_e(self): return self.embedding_x def get_pre(self): return self.pre def forward(self, blocks, x): h = self.dropout(x) for l, (layer, block) in enumerate(zip(self.layers, blocks)): h = layer(block, h) if l != len(self.layers) - 1: h = self.activation(h) h = self.dropout(h) self.embedding_x=h self.pre=self.fc(h) return h def forward_smc(self, g, x): h = h = self.dropout(x) for l, layer in enumerate(self.layers): h = layer(g, h) if l != len(self.layers) - 1: h = self.activation(h) h = self.dropout(h) self.embedding_x=h return h def inference(self, g, x, device, batch_size, num_workers): """ Inference with the GraphSAGE model on full neighbors (i.e. without neighbor sampling). g : the entire graph. x : the input of entire node set. The inference code is written in a fashion that it could handle any number of nodes and layers. """ # During inference with sampling, multi-layer blocks are very inefficient because # lots of computations in the first few layers are repeated. # Therefore, we compute the representation of all nodes layer by layer. The nodes # on each layer are of course splitted in batches. # TODO: can we standardize this? for l, layer in enumerate(self.layers): y = th.zeros(g.num_nodes(), self.n_hidden if l != len(self.layers) - 1 else self.n_classes) sampler = dgl.dataloading.MultiLayerFullNeighborSampler(1) dataloader = dgl.dataloading.NodeDataLoader( g, th.arange(g.num_nodes()).to(g.device), sampler, device=device if num_workers == 0 else None, batch_size=batch_size, shuffle=False, drop_last=False, num_workers=num_workers) for input_nodes, output_nodes, blocks in dataloader:#tqdm.tqdm(dataloader): block = blocks[0] block = block.int().to(device) h = x[input_nodes].to(device) h = layer(block, h) if l != len(self.layers) - 1: h = self.activation(h) h = self.dropout(h) y[output_nodes] = h.cpu() #gc.collect() #torch.cuda.empty_cache() x = y return y def compute_acc_unsupervised(emb, labels, train_nids, val_nids, test_nids): """ Compute the accuracy of prediction given the labels. """ emb = emb.cpu().numpy() labels = labels.cpu().numpy() train_nids = train_nids.cpu().numpy() train_labels = labels[train_nids] val_nids = val_nids.cpu().numpy() val_labels = labels[val_nids] test_nids = test_nids.cpu().numpy() test_labels = labels[test_nids] emb = (emb - emb.mean(0, keepdims=True)) / emb.std(0, keepdims=True) lr = lm.LogisticRegression(multi_class='multinomial', max_iter=10000) lr.fit(emb[train_nids], train_labels) pred = lr.predict(emb) f1_micro_eval = skm.f1_score(val_labels, pred[val_nids], average='micro') f1_micro_test = skm.f1_score(test_labels, pred[test_nids], average='micro') return f1_micro_eval, f1_micro_test输出运行结果

import torch import torch.nn as nn import torch.nn.init as init from TransformerBlock import MultiheadAttention from .NeuralNetwork import NeuralNetwork import torch.nn.functional as F from .GAT import GATConv import torch_geometric.utils as utils class Attention(nn.Module): def __init__(self, in_features, hidden_size): super(Attention, self).__init__() self.linear1 = nn.Linear(in_features*2, hidden_size) self.linear2 = nn.Linear(hidden_size, 1) self.activation = nn.ReLU() self.dropout = nn.Dropout(0.5) self.reset_parameters() def reset_parameters(self): init.xavier_normal_(self.linear1.weight) init.xavier_normal_(self.linear2.weight) def forward(self, K, V, mask = None): ''' :param K: (batch_size, d) :param V: (batch_size, hist_len, d) :return: (batch_size, d) ''' K = K.unsqueeze(dim=1).expand(V.size()) fusion = torch.cat([K, V], dim=-1) fc1 = self.activation(self.linear1(fusion)) score = self.linear2(fc1) if mask is not None: mask = mask.unsqueeze(dim=-1) score = score.masked_fill(mask, -2 ** 32 + 1) alpha = F.softmax(score, dim=1) alpha = self.dropout(alpha) att = (alpha * V).sum(dim=1) return att class GLAN(NeuralNetwork): def __init__(self, config, graph): super(GLAN, self).__init__() self.config = config embedding_weights = config['embedding_weights'] V, D = embedding_weights.shape maxlen = config['maxlen'] dropout_rate = config['dropout'] alpha = 0.4 self.graph = graph self.word_embedding = nn.Embedding(V, D, padding_idx=0, _weight=torch.from_numpy(embedding_weights)) self.user_tweet_embedding = nn.Embedding(graph.num_nodes, 300, padding_idx=0) self.mh_attention = MultiheadAttention(input_size=300, output_size=300) self.linear_fuse = nn.Lin

A. Encoding Network of PFSPNet The encoding network is divided into three parts. In the part I, RNN is adopted to model the processing time pij of job i on all machines, which can be converted into a fixed dimensional vector pi. In the part II, the number of machines m is integrated into the vector pi through the fully connected layer, and the fixed dimensional vector p˜i is output. In the part III, p˜i is fed into the convolution layer to improve the expression ability of the network, and the final output η p= [ η p1, η p2,..., η pn] is obtained. Fig. 2 illustrates the encoding network. In the part I, the modelling process for pij is described as follows, where WB, hij , h0 are k-dimensional vectors, h0, U, W, b and WB are the network parameters, and f() is the mapping from RNN input to hidden layer output. The main steps of the part I are shown as follows. Step 1: Input pij to the embedding layer and then obtain the output yij = WB pij ; Step 2: Input yi1 and h0 to the RNN and then obtain the hidden layer output hi1 = f(yi1,h0; U,W, b). Let p1 = h1m ; Step 3: Input yij and hi,j−1, j = 2, 3 ··· , m into RNN in turn, and then obtain the hidden layer output hij = f(yij ,hi,j−1; U,W, b), j = 2, 3 ··· , m. Let pi = him . In the part II, the number of machines m and the vector pi are integrated by the fully connected layer. The details are described as follows. WB and h˜i are d-dimensional vectors, WB W and ˜b are network parameters, and g() denotes the mapping from the input to the output of full connection layer. Step 1: Input the number of machines m to the embedding layer, and the output m = WB m is obtained。Step 2: Input m and pi to the fully connected layer and then obtain the output hi = g([m, pi];W, b); Step 3: Let pi = Relu(hi). In the part III, pi, i = 1, 2,...,n are input into onedimensional convolution layer. The final output vector η pi, i = 1, 2, ··· , n are obtained after the output of convolutional layer goes through the Relu layer.首先逐行仔细的分析此过程,其次怎么使用pytorch用EncoderNetwork类完全实现这个过程的所有功能和步骤

# Copyright 2020 Huawei Technologies Co., Ltd # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # http://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing, software # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and # limitations under the License. # ============================================================================ """wide and deep model""" import time import numpy as np from mindspore import nn, context from mindspore import Parameter, ParameterTuple import mindspore.common.dtype as mstype import mindspore.ops as ops from mindspore.nn import Dropout from mindspore.nn.optim import Adam, FTRL from mindspore.common.initializer import Uniform, initializer from mindspore.context import ParallelMode from mindspore.nn.wrap.grad_reducer import DistributedGradReducer from mindspore.communication.management import get_group_size np_type = np.float32 ms_type = mstype.float32 def init_method(method, shape, name, max_val=1.0): ''' parameter init method ''' if method in ['uniform']: params = Parameter(initializer( Uniform(max_val), shape, ms_type), name=name) elif method == "one": params = Parameter(initializer("ones", shape, ms_type), name=name) elif method == 'zero': params = Parameter(initializer("zeros", shape, ms_type), name=name) elif method == "normal": params = Parameter(initializer("normal", shape, ms_type), name=name) return params def init_var_dict(init_args, in_vars): ''' var init function ''' var_map = {} _, _max_val = init_args for _, item in enumerate(in_vars): key, shape, method = item if key not in var_map.keys(): if method in ['random', 'uniform']: var_map[key] = Parameter(initializer( Uniform(_max_val), shape, ms_type), name=key) elif method == "one": var_map[key] = Parameter(initializer( "ones", shape, ms_type), name=key) elif method == "zero": var_map[key] = Parameter(initializer( "zeros", shape, ms_type), name=key) elif method == 'normal': var_map[key] = Parameter(initializer( "normal", shape, ms_type), name=key) return var_map class DenseLayer(nn.Cell): """ Dense Layer for Deep Layer of WideDeep Model; Containing: activation, matmul, bias_add; Args: """ def __init__(self, input_dim, output_dim, weight_bias_init, act_str, keep_prob=0.5, use_activation=True, convert_dtype=True, drop_out=False): super(DenseLayer, self).__init__() weight_init, bias_init = weight_bias_init self.weight = init_method( weight_init, [input_dim, output_dim], name="weight") self.bias = init_method(bias_init, [output_dim], name="bias") self.act_func = self._init_activation(act_str) self.matmul = ops.MatMul(transpose_b=False) self.bias_add = ops.BiasAdd() self.cast = ops.Cast() self.dropout = Dropout(keep_prob=(1 - keep_prob)) self.use_activation = use_activation self.convert_dtype = convert_dtype self.drop_out = drop_out def _init_activation(self, act_str): act_str = act_str.lower() if act_str == "relu": act_func = ops.ReLU() elif act_str == "sigmoid": act_func = ops.Sigmoid() elif act_str == "tanh": act_func = ops.Tanh() return act_func def construct(self, x): ''' Construct Dense layer ''' if self.training and self.drop_out: x = self.dropout(x) if self.convert_dtype: x = self.cast(x, mstype.float16) weight = self.cast(self.weight, mstype.float16) bias = self.cast(self.bias, mstype.float16) wx = self.matmul(x, weight) wx = self.bias_add(wx, bias) if self.use_activation: wx = self.act_func(wx) wx = self.cast(wx, mstype.float32) else: wx = self.matmul(x, self.weight) wx = self.bias_add(wx, self.bias) if self.use_activation: wx = self.act_func(wx) return wx class WideDeepModel(nn.Cell): """ From paper: " Wide & Deep Learning for Recommender Systems" Args: config (Class): The default config of Wide&Deep """ def __init__(self, config): super(WideDeepModel, self).__init__() self.batch_size = config.batch_size host_device_mix = bool(config.host_device_mix) parameter_server = bool(config.parameter_server) parallel_mode = context.get_auto_parallel_context("parallel_mode") is_auto_parallel = parallel_mode in (ParallelMode.SEMI_AUTO_PARALLEL, ParallelMode.AUTO_PARALLEL) if is_auto_parallel: self.batch_size = self.batch_size * get_group_size() sparse = config.sparse self.field_size = config.field_size self.emb_dim = config.emb_dim self.weight_init, self.bias_init = config.weight_bias_init self.deep_input_dims = self.field_size * self.emb_dim self.all_dim_list = [self.deep_input_dims] + config.deep_layer_dim + [1] init_acts = [('Wide_b', [1], config.emb_init)] var_map = init_var_dict(config.init_args, init_acts) self.wide_b = var_map["Wide_b"] self.dense_layer_1 = DenseLayer(self.all_dim_list[0], self.all_dim_list[1], config.weight_bias_init, config.deep_layer_act, convert_dtype=True, drop_out=config.dropout_flag) self.dense_layer_2 = DenseLayer(self.all_dim_list[1], self.all_dim_list[2], config.weight_bias_init, config.deep_layer_act, convert_dtype=True, drop_out=config.dropout_flag) self.dense_layer_3 = DenseLayer(self.all_dim_list[2], self.all_dim_list[3], config.weight_bias_init, config.deep_layer_act, convert_dtype=True, drop_out=config.dropout_flag) self.dense_layer_4 = DenseLayer(self.all_dim_list[3], self.all_dim_list[4], config.weight_bias_init, config.deep_layer_act, convert_dtype=True, drop_out=config.dropout_flag) self.dense_layer_5 = DenseLayer(self.all_dim_list[4], self.all_dim_list[5], config.weight_bias_init, config.deep_layer_act, use_activation=False, convert_dtype=True, drop_out=config.dropout_flag) self.wide_mul = ops.Mul() self.deep_mul = ops.Mul() self.reduce_sum = ops.ReduceSum(keep_dims=False) self.reshape = ops.Reshape() self.deep_reshape = ops.Reshape() self.square = ops.Square() self.concat = ops.Concat(axis=1) self.unique = ops.Unique().shard(((1,),)) self.wide_gatherv2 = ops.Gather() self.deep_gatherv2 = ops.Gather() if is_auto_parallel and sparse and not config.field_slice and not parameter_server: target = 'CPU' if host_device_mix else 'DEVICE' self.wide_embeddinglookup = nn.EmbeddingLookup(config.vocab_size, 1, target=target, slice_mode=nn.EmbeddingLookup.TABLE_ROW_SLICE) if config.deep_table_slice_mode == "column_slice": self.deep_embeddinglookup = nn.EmbeddingLookup(config.vocab_size, self.emb_dim, target=target, slice_mode=nn.EmbeddingLookup.TABLE_COLUMN_SLICE) if config.use_sp: self.dense_layer_1.matmul.shard(((1, get_group_size()), (get_group_size(), 1))) self.dense_layer_1.bias_add.shard(((get_group_size(), 1), (1,))) self.deep_mul.shard(((1, 1, get_group_size()), (1, 1, 1))) else: self.dense_layer_1.dropout.dropout.shard(((1, get_group_size()),)) self.dense_layer_1.matmul.shard(((1, get_group_size()), (get_group_size(), 1))) self.deep_mul.shard(((1, 1, get_group_size()), (1, 1, 1))) self.dense_layer_1.matmul.add_prim_attr("field_size", self.field_size) self.deep_reshape.add_prim_attr("skip_redistribution", True) else: self.deep_embeddinglookup = nn.EmbeddingLookup(config.vocab_size, self.emb_dim, target=target, slice_mode=nn.EmbeddingLookup.TABLE_ROW_SLICE) self.reduce_sum.add_prim_attr("cross_batch", True) self.embedding_table = self.deep_embeddinglookup.embedding_table elif is_auto_parallel and host_device_mix and config.field_slice and config.full_batch and config.manual_shape: manual_shapes = tuple((s[0] for s in config.manual_shape)) self.deep_embeddinglookup = nn.EmbeddingLookup(config.vocab_size, self.emb_dim, slice_mode=nn.EmbeddingLookup.FIELD_SLICE, manual_shapes=manual_shapes) self.wide_embeddinglookup = nn.EmbeddingLookup(config.vocab_size, 1, slice_mode=nn.EmbeddingLookup.FIELD_SLICE, manual_shapes=manual_shapes) self.deep_mul.shard(((1, get_group_size(), 1), (1, get_group_size(), 1))) self.wide_mul.shard(((1, get_group_size(), 1), (1, get_group_size(), 1))) self.reduce_sum.shard(((1, get_group_size(), 1),)) self.dense_layer_1.dropout.dropout.shard(((1, get_group_size()),)) self.dense_layer_1.matmul.shard(((1, get_group_size()), (get_group_size(), 1))) self.embedding_table = self.deep_embeddinglookup.embedding_table elif parameter_server: cache_enable = config.vocab_cache_size > 0 target = 'DEVICE' if cache_enable else 'CPU' if not cache_enable: sparse = True if is_auto_parallel and config.full_batch and cache_enable: self.deep_embeddinglookup = nn.EmbeddingLookup(config.vocab_size, self.emb_dim, target=target, slice_mode=nn.EmbeddingLookup.TABLE_ROW_SLICE, sparse=sparse, vocab_cache_size=config.vocab_cache_size) self.wide_embeddinglookup = nn.EmbeddingLookup(config.vocab_size, 1, target=target, slice_mode=nn.EmbeddingLookup.TABLE_ROW_SLICE, sparse=sparse, vocab_cache_size=config.vocab_cache_size) else: self.deep_embeddinglookup = nn.EmbeddingLookup(config.vocab_size, self.emb_dim, target=target, sparse=sparse, vocab_cache_size=config.vocab_cache_size) self.wide_embeddinglookup = nn.EmbeddingLookup(config.vocab_size, 1, target=target, sparse=sparse, vocab_cache_size=config.vocab_cache_size) self.embedding_table = self.deep_embeddinglookup.embedding_table self.deep_embeddinglookup.embedding_table.set_param_ps() self.wide_embeddinglookup.embedding_table.set_param_ps() else: self.deep_embeddinglookup = nn.EmbeddingLookup(config.vocab_size, self.emb_dim, target='DEVICE', sparse=sparse, vocab_cache_size=config.vocab_cache_size) self.wide_embeddinglookup = nn.EmbeddingLookup(config.vocab_size, 1, target='DEVICE', sparse=sparse, vocab_cache_size=config.vocab_cache_size) self.embedding_table = self.deep_embeddinglookup.embedding_table def construct(self, id_hldr, wt_hldr): """ Args: id_hldr: batch ids; wt_hldr: batch weights; """ # Wide layer wide_id_weight = self.wide_embeddinglookup(id_hldr) # Deep layer deep_id_embs = self.deep_embeddinglookup(id_hldr) mask = self.reshape(wt_hldr, (self.batch_size, self.field_size, 1)) # Wide layer wx = self.wide_mul(wide_id_weight, mask) wide_out = self.reshape(self.reduce_sum(wx, 1) + self.wide_b, (-1, 1)) # Deep layer vx = self.deep_mul(deep_id_embs, mask) deep_in = self.deep_reshape(vx, (-1, self.field_size * self.emb_dim)) deep_in = self.dense_layer_1(deep_in) deep_in = self.dense_layer_2(deep_in) deep_in = self.dense_layer_3(deep_in) deep_in = self.dense_layer_4(deep_in) deep_out = self.dense_layer_5(deep_in) out = wide_out + deep_out return out, self.embedding_table class NetWithLossClass(nn.Cell): """" Provide WideDeep training loss through network. Args: network (Cell): The training network config (Class): WideDeep config """ def __init__(self, network, config): super(NetWithLossClass, self).__init__(auto_prefix=False) host_device_mix = bool(config.host_device_mix) parameter_server = bool(config.parameter_server) sparse = config.sparse parallel_mode = context.get_auto_parallel_context("parallel_mode") is_auto_parallel = parallel_mode in (ParallelMode.SEMI_AUTO_PARALLEL, ParallelMode.AUTO_PARALLEL) self.no_l2loss = (is_auto_parallel if (host_device_mix or config.field_slice) else parameter_server) if sparse: self.no_l2loss = True self.network = network self.l2_coef = config.l2_coef self.loss = ops.SigmoidCrossEntropyWithLogits() self.square = ops.Square() self.reduceMean_false = ops.ReduceMean(keep_dims=False) if is_auto_parallel: self.reduceMean_false.add_prim_attr("cross_batch", True) self.reduceSum_false = ops.ReduceSum(keep_dims=False) def construct(self, batch_ids, batch_wts, label): ''' Construct NetWithLossClass ''' predict, embedding_table = self.network(batch_ids, batch_wts) log_loss = self.loss(predict, label) wide_loss = self.reduceMean_false(log_loss) if self.no_l2loss: deep_loss = wide_loss else: l2_loss_v = self.reduceSum_false(self.square(embedding_table)) / 2 deep_loss = self.reduceMean_false(log_loss) + self.l2_coef * l2_loss_v return wide_loss, deep_loss class IthOutputCell(nn.Cell): def __init__(self, network, output_index): super(IthOutputCell, self).__init__() self.network = network self.output_index = output_index def construct(self, x1, x2, x3): predict = self.network(x1, x2, x3)[self.output_index] return predict class TrainStepWrap(nn.Cell): """ Encapsulation class of WideDeep network training. Append Adam and FTRL optimizers to the training network after that construct function can be called to create the backward graph. Args: network (Cell): The training network. Note that loss function should have been added. sens (Number): The adjust parameter. Default: 1024.0 host_device_mix (Bool): Whether run in host and device mix mode. Default: False parameter_server (Bool): Whether run in parameter server mode. Default: False """ def __init__(self, network, sens=1024.0, host_device_mix=False, parameter_server=False, sparse=False, cache_enable=False): super(TrainStepWrap, self).__init__() parallel_mode = context.get_auto_parallel_context("parallel_mode") is_auto_parallel = parallel_mode in (ParallelMode.SEMI_AUTO_PARALLEL, ParallelMode.AUTO_PARALLEL) self.network = network self.network.set_train() self.trainable_params = network.trainable_params() weights_w = [] weights_d = [] for params in self.trainable_params: if 'wide' in params.name: weights_w.append(params) else: weights_d.append(params) self.weights_w = ParameterTuple(weights_w) self.weights_d = ParameterTuple(weights_d) if (sparse and is_auto_parallel) or (sparse and parameter_server): self.optimizer_d = Adam( self.weights_d, learning_rate=5e-4, eps=1e-8, loss_scale=sens, use_lazy=True) self.optimizer_w = FTRL(learning_rate=1e-3, params=self.weights_w, l1=1e-8, l2=1e-8, initial_accum=1.0, loss_scale=sens) if host_device_mix or (parameter_server and not cache_enable): self.optimizer_w.target = "CPU" self.optimizer_d.target = "CPU" else: self.optimizer_d = Adam( self.weights_d, learning_rate=5e-4, eps=1e-8, loss_scale=sens) self.optimizer_w = FTRL(learning_rate=1e-3, params=self.weights_w, l1=1e-8, l2=1e-8, initial_accum=1.0, loss_scale=sens) self.hyper_map = ops.HyperMap() self.grad_w = ops.GradOperation(get_by_list=True, sens_param=True) self.grad_d = ops.GradOperation(get_by_list=True, sens_param=True) self.sens = sens self.loss_net_w = IthOutputCell(network, output_index=0) self.loss_net_d = IthOutputCell(network, output_index=1) self.loss_net_w.set_grad() self.loss_net_d.set_grad() self.reducer_flag = False self.grad_reducer_w = None self.grad_reducer_d = None self.reducer_flag = parallel_mode in (ParallelMode.DATA_PARALLEL, ParallelMode.HYBRID_PARALLEL) if self.reducer_flag: mean = context.get_auto_parallel_context("gradients_mean") degree = context.get_auto_parallel_context("device_num") self.grad_reducer_w = DistributedGradReducer(self.optimizer_w.parameters, mean, degree) self.grad_reducer_d = DistributedGradReducer(self.optimizer_d.parameters, mean, degree) def construct(self, batch_ids, batch_wts, label): ''' Construct wide and deep model ''' weights_w = self.weights_w weights_d = self.weights_d loss_w, loss_d = self.network(batch_ids, batch_wts, label) sens_w = ops.Fill()(ops.DType()(loss_w), ops.Shape()(loss_w), self.sens) sens_d = ops.Fill()(ops.DType()(loss_d), ops.Shape()(loss_d), self.sens) grads_w = self.grad_w(self.loss_net_w, weights_w)(batch_ids, batch_wts, label, sens_w) grads_d = self.grad_d(self.loss_net_d, weights_d)(batch_ids, batch_wts, label, sens_d) if self.reducer_flag: grads_w = self.grad_reducer_w(grads_w) grads_d = self.grad_reducer_d(grads_d) return ops.depend(loss_w, self.optimizer_w(grads_w)), ops.depend(loss_d, self.optimizer_d(grads_d)) class PredictWithSigmoid(nn.Cell): """ Predict definition """ def __init__(self, network): super(PredictWithSigmoid, self).__init__() self.network = network self.sigmoid = ops.Sigmoid() parallel_mode = context.get_auto_parallel_context("parallel_mode") full_batch = context.get_auto_parallel_context("full_batch") is_auto_parallel = parallel_mode in (ParallelMode.SEMI_AUTO_PARALLEL, ParallelMode.AUTO_PARALLEL) if is_auto_parallel and full_batch: self.sigmoid.shard(((1, 1),)) def construct(self, batch_ids, batch_wts, labels): logits, _, = self.network(batch_ids, batch_wts) pred_probs = self.sigmoid(logits) return logits, pred_probs, labels # Pre processing def pre_process_criteo_wide_deep(x): return x class WideDeepPostProcess: def __init__(self): self.good = 0 self.total = 0 self.roc_auc = 0 self.results = [] self.labels = [] def __call__(self, results, expected=None, result_dict=None): processed_results = [] n = len(results) for idx in range(0, n): result = results['auc'] processed_results.append(result) self.good += 1 self.total += 1 return processed_results def add_results(self, labels, results): self.results.append(results) self.labels.append(labels) def start(self): self.good = 0 self.total = 0 self.roc_auc = 0 self.results = [] def finalize(self, result_dict, ds=False, output_dir=None): result_dict["good"] = self.good result_dict["total"] = self.total 我在将模型和权重转化成onnx文件时需要将模型代码中的训练部分去除么?

import os os.system(“python ./GPPT.py”)运行结果是什么?#GPPT.py为上面的第二个代码import argparse import get_args import time import numpy as np import networkx as nx import torch import torch.nn as nn from torch.nn import init import torch.nn.functional as F import dgl.function as fn import dgl from dgl import DGLGraph from dgl.data import register_data_args, load_data from dgl.nn.pytorch.conv import SAGEConv import dgl.nn.pytorch as dglnn from model import SAGE import matplotlib.pyplot as plt import pandas as pd import random import os import sklearn.linear_model as lm import sklearn.metrics as skm import utils import warnings warnings.filterwarnings("ignore") from sklearn.cluster import KMeans class GraphSAGE(nn.Module): def __init__(self, in_feats, n_hidden, n_classes, n_layers, activation, dropout, aggregator_type,center_num): super(GraphSAGE, self).__init__() self.layers = nn.ModuleList() self.dropout = nn.Dropout(dropout) self.activation = activation self.n_classes=n_classes self.center_num=center_num # input layer self.layers.append(SAGEConv(in_feats, n_hidden, aggregator_type)) # hidden layers for i in range(n_layers - 1): self.layers.append(SAGEConv(n_hidden, n_hidden, aggregator_type)) self.prompt=nn.Linear(n_hidden,self.center_num,bias=False) self.pp = nn.ModuleList() for i in range(self.center_num): self.pp.append(nn.Linear(2*n_hidden,n_classes,bias=False)) def model_to_array(self,args): s_dict = torch.load('./data_smc/'+args.dataset+'_model_'+args.file_id+'.pt')#,map_location='cuda:0') keys = list(s_dict.keys()) res = s_dict[keys[0]].view(-1) for i in np.arange(1, len(keys), 1): res = torch.cat((res, s_dict[keys[i]].view(-1))) return res def array_to_model(self, args): arr=self.model_to_array(args) m_m=torch.load('./data_smc/'+args.dataset+'_model_'+args.file_id+'.pt')#,map_location='cuda:0')#+str(args.gpu)) indice = 0 s_dict = self.state_dict() for name, param in m_m.items(): length = torch.prod(torch.tensor(param.shape)) s_dict[name] = arr[indice:indice + length].view(param.shape) indice = indice + length self.load_state_dict(s_dict) def load_parameters(self, args): self.args=args self.array_to_model(args) def weigth_init(self,graph,inputs,label,index): h = self.dropout(inputs) for l, layer in enumerate(self.layers): h = layer(graph, h) if l != len(self.layers) - 1: h = self.activation(h) h = self.dropout(h) h = self.activation(h) graph.ndata['h']=h graph.update_all(fn.copy_u('h', 'm'), fn.mean('m', 'neighbor')) neighbor=graph.ndata['neighbor'] h=torch.cat((h,neighbor),dim=1) features=h[index] labels=label[index.long()] cluster = KMeans(n_clusters=self.center_num,random_state=0).fit(features.detach().cpu()) temp=torch.FloatTensor(cluster.cluster_centers_).cuda() self.prompt.weight.data.copy(temp) p=[] for i in range(self.n_classes): p.append(features[labels==i].mean(dim=0).view(1,-1)) temp=torch.cat(p,dim=0) for i in range(self.center_num): self.pp[i].weight.data.copy(temp) def update_prompt_weight(self,h): cluster = KMeans(n_clusters=self.center_num,random_state=0).fit(h.detach().cpu()) temp=torch.FloatTensor(cluster.cluster_centers_).cuda() self.prompt.weight.data.copy(temp) def get_mul_prompt(self): pros=[] for name,param in self.named_parameters(): if name.startswith('pp.'): pros.append(param) return pros def get_prompt(self): for name,param in self.named_parameters(): if name.startswith('prompt.weight'): pro=param return pro def get_mid_h(self): return self.fea def forward(self, graph, inputs): if self.dropout==False: h=inputs else: h = self.dropout(inputs) for l, layer in enumerate(self.layers): h_dst = h[:graph[l].num_dst_nodes()] # <--- h = layer(graph[l], (h, h_dst)) if l != len(self.layers) - 1: h = self.activation(h) if self.dropout!=False: h = self.dropout(h) h = self.activation(h) h_dst = self.activation(h_dst) neighbor=h_dst h=torch.cat((h,neighbor),dim=1) self.fea=h out=self.prompt(h) index=torch.argmax(out, dim=1) out=torch.FloatTensor(h.shape[0],self.n_classes).cuda() for i in range(self.center_num): out[index==i]=self.pp[i](h[index==i]) return out def main(args): utils.seed_torch(args.seed) g,features,labels,in_feats,n_classes,n_edges,train_nid,val_nid,test_nid,device=utils.get_init_info(args) sampler = dgl.dataloading.MultiLayerNeighborSampler(args.sample_list) train_dataloader = dgl.dataloading.NodeDataLoader(g,train_nid.int(),sampler,device=device,batch_size=args.batch_size,shuffle=True,drop_last=False,num_workers=0) model = GraphSAGE(in_feats,args.n_hidden,n_classes,args.n_layers,F.relu,args.dropout,args.aggregator_type,args.center_num) model.to(device) model.load_parameters(args) model.weigth_init(g,features,labels,train_nid) optimizer = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.weight_decay) acc_all=[] loss_all=[] for epoch in range(args.n_epochs): model.train() acc = utils.evaluate(model, g, test_nid, args.batch_size, device, args.sample_list) acc_all.append(acc) t0 = time.time() for step, (input_nodes, output_nodes, mfgs) in enumerate(train_dataloader): inputs = mfgs[0].srcdata['feat'] lab = mfgs[-1].dstdata['label'] logits = model(mfgs, inputs) loss = F.cross_entropy(logits, lab) loss_all.append(loss.cpu().data) loss=loss+args.lr_c*utils.constraint(device,model.get_mul_prompt()) optimizer.zero_grad() loss.backward() optimizer.step() embedding_save=model.get_mid_h().detach().clone().cpu().numpy() data=pd.DataFrame(embedding_save) label=pd.DataFrame(lab.detach().clone().cpu().numpy()) data.to_csv("./data.csv",index=None,header=None) label.to_csv("./label.csv",index=None,header=None) pd.DataFrame(torch.cat(model.get_mul_prompt(),axis=1).detach().clone().cpu().numpy()).to_csv("./data_p.csv",index=None,header=None) model.update_prompt_weight(model.get_mid_h()) print("Epoch {:03d} | Time(s) {:.4f} | Loss {:.4f} | Accuracy {:.4f} ".format(epoch, time.time() - t0, loss.item(),acc)) pd.DataFrame(acc_all).to_csv('./res/gs_pre_pro_mul_pro_center_c_nei_'+args.dataset+'.csv',index=None,header=None) pd.DataFrame(loss_all).to_csv('./res/gs_pre_pro_mul_pro_center_c_nei_'+args.dataset+'_loss.csv',index=None,header=None) acc = utils.evaluate(model, g, test_nid, args.batch_size, device, args.sample_list) print("Test Accuracy {:.4f}".format(np.mean(acc_all[-10:]))) if __name__ == '__main__': args=get_args.get_my_args() main(args)

# 这是一个示例 Python 脚本。 # 按 Shift+F10 执行或将其替换为您的代码。 # 按 双击 Shift 在所有地方搜索类、文件、工具窗口、操作和设置。 import argparse import math import pickle import torch import torch.nn as nn import torch.nn.functional as F from tqdm import tqdm from omegaconf import OmegaConf from sklearn.metrics import f1_score from torch.utils.data import Dataset, DataLoader from torch.nn import TransformerEncoderLayer, TransformerEncoder restypes = [ 'A', 'R', 'N', 'D', 'C', 'Q', 'E', 'G', 'H', 'I', 'L', 'K', 'M', 'F', 'P', 'S', 'T', 'W', 'Y', 'V' ] unsure_restype = 'X' unknown_restype = 'U' def make_dataset(data_config, train_rate=0.7, valid_rate=0.2): data_path = data_config.data_path with open(data_path, 'rb') as f: data = pickle.load(f) total_number = len(data) train_sep = int(total_number * train_rate) valid_sep = int(total_number * (train_rate + valid_rate)) train_data_dicts = data[:train_sep] valid_data_dicts = data[train_sep:valid_sep] test_data_dicts = data[valid_sep:] train_dataset = DisProtDataset(train_data_dicts) valid_dataset = DisProtDataset(valid_data_dicts) test_dataset = DisProtDataset(test_data_dicts) return train_dataset, valid_dataset, test_dataset class DisProtDataset(Dataset): def __init__(self, dict_data): sequences = [d['sequence'] for d in dict_data] labels = [d['label'] for d in dict_data] assert len(sequences) == len(labels) self.sequences = sequences self.labels = labels self.residue_mapping = {'X':20} self.residue_mapping.update(dict(zip(restypes, range(len(restypes))))) def __len__(self): return len(self.sequences) def __getitem__(self, idx): sequence = torch.zeros(len(self.sequences[idx]), len(self.residue_mapping)) for i, c in enumerate(self.sequences[idx]): if c not in restypes: c = 'X' sequence[i][self.residue_mapping[c]] = 1 label = torch.tensor([int(c) for c in self.labels[idx]], dtype=torch.long) return sequence, label class PositionalEncoding(nn.Module): def __init__(self, d_model, dropout=0.0, max_len=40): super().__init__() position = torch.arange(max_len).unsqueeze(1) div_term = torch.exp( torch.arange(0, d_model, 2) * (-math.log(10000.0) / d_model) ) pe = torch.zeros(1, max_len, d_model) pe[0, :, 0::2] = torch.sin(position * div_term) pe[0, :, 1::2] = torch.cos(position * div_term) self.register_buffer("pe", pe) self.dropout = nn.Dropout(p=dropout) def forward(self, x): if len(x.shape) == 3: x = x + self.pe[:, : x.size(1)] elif len(x.shape) == 4: x = x + self.pe[:, :x.size(1), None, :] return self.dropout(x) class DisProtModel(nn.Module): def __init__(self, model_config): super().__init__() self.d_model = model_config.d_model self.n_head = model_config.n_head self.n_layer = model_config.n_layer self.input_layer = nn.Linear(model_config.i_dim, self.d_model) self.position_embed = PositionalEncoding(self.d_model, max_len=20000) self.input_norm = nn.LayerNorm(self.d_model) self.dropout_in = nn.Dropout(p=0.1) encoder_layer = TransformerEncoderLayer( d_model=self.d_model, nhead=self.n_head, activation='gelu', batch_first=True) self.transformer = TransformerEncoder(encoder_layer, num_layers=self.n_layer) self.output_layer = nn.Sequential( nn.Linear(self.d_model, self.d_model), nn.GELU(), nn.Dropout(p=0.1), nn.Linear(self.d_model, model_config.o_dim) ) def forward(self, x): x = self.input_layer(x) x = self.position_embed(x) x = self.input_norm(x) x = self.dropout_in(x) x = self.transformer(x) x = self.output_layer(x) return x def metric_fn(pred, gt): pred = pred.detach().cpu() gt = gt.detach().cpu() pred_labels = torch.argmax(pred, dim=-1).view(-1) gt_labels = gt.view(-1) score = f1_score(y_true=gt_labels, y_pred=pred_labels, average='micro') return score if __name__ == '__main__': device = 'cuda' if torch.cuda.is_available() else 'cpu' parser = argparse.ArgumentParser('IDRs prediction') parser.add_argument('--config_path', default='./config.yaml') args = parser.parse_args() config = OmegaConf.load(args.config_path) train_dataset, valid_dataset, test_dataset = make_dataset(config.data) train_dataloader = DataLoader(dataset=train_dataset, **config.train.dataloader) valid_dataloader = DataLoader(dataset=valid_dataset, batch_size=1, shuffle=False) model = DisProtModel(config.model) model = model.to(device) optimizer = torch.optim.AdamW(model.parameters(), lr=config.train.optimizer.lr, weight_decay=config.train.optimizer.weight_decay) loss_fn = nn.CrossEntropyLoss() model.eval() metric = 0. with torch.no_grad(): for sequence, label in valid_dataloader: sequence = sequence.to(device) label = label.to(device) pred = model(sequence) metric += metric_fn(pred, label) print("init f1_score:", metric / len(valid_dataloader)) for epoch in range(config.train.epochs): # train loop progress_bar = tqdm( train_dataloader, initial=0, desc=f"epoch:{epoch:03d}", ) model.train() total_loss = 0. for sequence, label in progress_bar: sequence = sequence.to(device) label = label.to(device) pred = model(sequence) loss = loss_fn(pred.permute(0, 2, 1), label) progress_bar.set_postfix(loss=loss.item()) total_loss += loss.item() optimizer.zero_grad() loss.backward() optimizer.step() avg_loss = total_loss / len(train_dataloader) # valid loop model.eval() metric = 0. with torch.no_grad(): for sequence, label in valid_dataloader: sequence = sequence.to(device) label = label.to(device) pred = model(sequence) metric += metric_fn(pred, label) print(f"avg_training_loss: {avg_loss}, f1_score: {metric / len(valid_dataloader)}") # 保存当前 epoch 的模型 save_path = f"model.pkl" torch.save(model.state_dict(), save_path) print(f"Model saved to {save_path}") 帮我分析一下这个代码是干什么的

import json import torch from typing import Dict, List, Optional, Tuple from torch.utils.data import Dataset from collections import defaultdict import transformers from peft import LoraConfig, TaskType, get_peft_model from torch.utils.data import DataLoader from transformers import Trainer, TrainingArguments from lora_plus import LoraPlusTrainer from swanlab.integration.transformers import SwanLabCallback import swanlab import numpy as np import pandas as pd import re from tqdm import tqdm from transformers import PreTrainedTokenizer, AutoTokenizer import torch.nn as nn from transformers import PreTrainedModel from torch.nn import CrossEntropyLoss, MSELoss # 分子公式解析函数 def parse_chem_formula(formula): pattern = r'([A-Z][a-z]?)(\d*)' matches = re.findall(pattern, formula) element_counts = defaultdict(int) for (element, count) in matches: count = int(count) if count else 1 element_counts[element] += count return element_counts def generate_element_list(formula): element_counts = parse_chem_formula(formula) elements = [] for element, count in element_counts.items(): if element != "H": elements.extend([element] * count) return ''.join(elements) # 初始化SwanLab swanlab.init("Finetune-Llama3.2-with-Encoder") swanlab_callback = SwanLabCallback( project="Finetune-Llama3.2-with-Encoder", experiment_name="Finetune-Llama3.2-with-Encoder" ) # 常量定义 CHEM_FORMULA_SIZE = r"([A-Z][a-z]*)([0-9]*)" VALID_ELEMENTS = ["C", "N", "P", "O", "S", "Si", "I", "H", "Cl", "F", "Br", "B", "Se", "Fe", "Co", "As", "K", "Na"] element_to_idx = {elem: idx for idx, elem in enumerate(VALID_ELEMENTS)} # 化学式转密集向量 def formula_to_dense(chem_formula: str) -> torch.Tensor: dense_vec = torch.zeros(len(VALID_ELEMENTS), dtype=torch.float32) matches = re.findall(CHEM_FORMULA_SIZE, chem_formula) for chem_symbol, num_str in matches: num = 1 if num_str == "" else int(num_str) if chem_symbol in element_to_idx: idx = element_to_idx[chem_symbol] dense_vec[idx] += num return dense_vec # 位置编码生成 def positional_encoding(max_position: int, d_model: int, min_freq: float = 1e-4) -> torch.Tensor: position = torch.arange(max_position).unsqueeze(1) div_term = torch.exp(torch.arange(0, d_model, 2) * (-torch.log(torch.tensor(min_freq)) / d_model)) pos_enc = torch.zeros(max_position, d_model) pos_enc[:, 0::2] = torch.sin(position * div_term) pos_enc[:, 1::2] = torch.cos(position * div_term) return pos_enc # 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压缩为1D向量 spec_matrix = self.spec_encoded[idx] element_list = self.element_lists[idx] element_text = f"<|Spectrum|>{element_list}" selfies_str = self.df.iloc[idx]['SELFIES'] selfies_text = f"{selfies_str}" input_text = f"{element_text}{selfies_text}" encoding = self.tokenizer( input_text, add_special_tokens=False, padding='max_length', truncation=True, max_length=self.max_seq_len, return_tensors='pt' ) input_ids = encoding['input_ids'].squeeze(0) attention_mask = encoding['attention_mask'].squeeze(0) labels = input_ids.clone() labels[labels == self.pad_token_id] = -100 element_len = self.element_lengths[idx] element_end = 3 + element_len # , <|Spectrum|>, 元素列表 if element_end < len(labels): labels[:element_end] = -100 return { 'encoder1_inputs': formula_vec, # 注意:现在是1D向量 'encoder2_inputs': spec_matrix, 'input_ids': input_ids, 'attention_mask': attention_mask, 'labels': labels, 'formula_labels': formula_vec, # 添加元素计数标签 } # 加载tokenizer tokenizer = AutoTokenizer.from_pretrained('/root/workspace/d21lv5s7v38s73b4ddlg/checkpoint-2500') if tokenizer.mask_token is None: tokenizer.add_special_tokens({"mask_token": "<mask>"}) # 创建数据集 dataset = MolecularDataset('/root/workspace/d21lv5s7v38s73b4ddlg/SELFIES-SFT.csv', tokenizer) def custom_collator(features: List[Dict]) -> Dict: batch = { 'encoder1_inputs': torch.stack([f['encoder1_inputs'] for f in features]), # 形状: (batch_size, 18) 'encoder2_inputs': torch.stack([f['encoder2_inputs'] for f in features]), 'input_ids': torch.stack([f['input_ids'] for f in features]), 'attention_mask': torch.stack([f['attention_mask'] for f in features]), 'labels': torch.stack([f['labels'] for f in features]), 'formula_labels': torch.stack([f['formula_labels'] for f in features]), # 形状: (batch_size, 18) } return batch class ElementPredictionHead(nn.Module): """化学元素计数预测头部""" def __init__(self, hidden_size, output_size=18): super().__init__() self.dense = nn.Linear(hidden_size, hidden_size) self.activation = nn.ReLU() self.layer_norm = nn.LayerNorm(hidden_size) self.out_proj = nn.Linear(hidden_size, output_size) def forward(self, hidden_states): x = self.dense(hidden_states) x = self.activation(x) x = self.layer_norm(x) x = self.out_proj(x) return x class LlamaWithEncoder(PreTrainedModel): def __init__(self, base_model, encoder1_dim=18, encoder2_dim=256, hidden_dim=512): self.config = base_model.config super().__init__(self.config) self.model = base_model # 分子式编码器 encoder1_layer = nn.TransformerEncoderLayer( d_model=encoder1_dim, nhead=3, dim_feedforward=hidden_dim, batch_first=True ) self.encoder1 = nn.TransformerEncoder(encoder1_layer, num_layers=2) # 质谱编码器 encoder2_layer = nn.TransformerEncoderLayer( d_model=encoder2_dim, nhead=8, dim_feedforward=hidden_dim, batch_first=True ) self.encoder2 = nn.TransformerEncoder(encoder2_layer, num_layers=2) # 投影层 self.proj1 = nn.Linear(encoder1_dim, base_model.config.hidden_size) self.proj2 = nn.Linear(encoder2_dim, base_model.config.hidden_size) # 嵌入层 self.embed_tokens = nn.Embedding( num_embeddings=base_model.config.vocab_size, embedding_dim=base_model.config.hidden_size, padding_idx=base_model.config.pad_token_id ) self.embed_tokens.weight.data = base_model.get_input_embeddings().weight.data.clone() # 添加元素计数预测头 self.element_head = ElementPredictionHead(base_model.config.hidden_size) # PEFT所需方法 def get_input_embeddings(self): return self.embed_tokens def set_input_embeddings(self, value): self.embed_tokens = value def get_output_embeddings(self): return self.model.get_output_embeddings() def set_output_embeddings(self, new_embeddings): self.model.set_output_embeddings(new_embeddings) def get_base_model(self): return self.model def forward( self, input_ids: Optional[torch.LongTensor] = None, attention_mask: Optional[torch.FloatTensor] = None, encoder1_inputs: Optional[torch.FloatTensor] = None, encoder2_inputs: Optional[torch.FloatTensor] = None, labels: Optional[torch.LongTensor] = None, formula_labels: Optional[torch.FloatTensor] = None, # 新增:元素计数标签 past_key_values: Optional[Tuple[Tuple[torch.FloatTensor]]] = None, output_attentions: Optional[bool] = None, output_hidden_states: Optional[bool] = None, return_dict: Optional[bool] = None, **kwargs ): return_dict = return_dict if return_dict is not None else self.config.use_return_dict # 1. 编码器处理 enc1_out = self.encoder1(encoder1_inputs.unsqueeze(1)) # 添加序列维度 enc1_out = enc1_out.mean(dim=1) # (batch_size, encoder1_dim) enc1_proj = self.proj1(enc1_out) # (batch_size, hidden_size) enc2_out = self.encoder2(encoder2_inputs) # (batch_size, 501, encoder2_dim) enc2_out = enc2_out.mean(dim=1) # (batch_size, encoder2_dim) enc2_proj = self.proj2(enc2_out) # (batch_size, hidden_size) # 合并编码器输出 mask_replacement = (enc1_proj + enc2_proj) / 2 # (batch_size, hidden_size) # 2. 获取原始嵌入 embeddings = self.embed_tokens(input_ids) # (batch_size, seq_len, hidden_size) batch_size, seq_len, hidden_size = embeddings.size() # 3. 替换<mask> token if seq_len > 2: mask_embed = mask_replacement.unsqueeze(1) # (batch_size, 1, hidden_size) part1 = embeddings[:, :2, :] # (batch_size, 2, hidden_size) part2 = mask_embed # (batch_size, 1, hidden_size) part3 = embeddings[:, 3:, :] # (batch_size, seq_len-3, hidden_size) new_embeddings = torch.cat([part1, part2, part3], dim=1) # (batch_size, seq_len, hidden_size) else: new_embeddings = embeddings # 4. 调用基础模型 model_output = self.model( inputs_embeds=new_embeddings, attention_mask=attention_mask, labels=labels, past_key_values=past_key_values, output_attentions=output_attentions, output_hidden_states=True, # 必须返回隐藏状态用于元素预测 return_dict=return_dict, **kwargs ) # 5. 元素计数预测 element_pred = None element_loss = None if formula_labels is not None: # 获取最后一个非填充token的隐藏状态 seq_lengths = attention_mask.sum(dim=1) - 1 # 最后一个有效token的索引 batch_indices = torch.arange(batch_size, device=model_output.hidden_states[-1].device) last_token_hidden = model_output.hidden_states[-1][batch_indices, seq_lengths] # (batch_size, hidden_size) # 预测元素计数 element_pred = self.element_head(last_token_hidden) # (batch_size, 18) # 计算元素计数损失(MSE损失) element_loss = MSELoss()(element_pred, formula_labels) # 组合总损失:语言模型损失 + 元素计数损失 total_loss = model_output.loss + 0.5 * element_loss else: total_loss = model_output.loss # 返回结果 if not return_dict: output = (model_output.logits,) if element_pred is not None: output += (element_pred,) return (total_loss,) + output if total_loss is not None else output return { 'loss': total_loss, 'logits': model_output.logits, 'element_pred': element_pred, 'element_loss': element_loss, 'hidden_states': model_output.hidden_states, 'past_key_values': model_output.past_key_values, 'attentions': model_output.attentions } # 加载预训练模型 base_model = transformers.AutoModelForCausalLM.from_pretrained( "/root/workspace/d21lv5s7v38s73b4ddlg/checkpoint-2500", trust_remote_code=True, torch_dtype=torch.bfloat16, ) model = LlamaWithEncoder(base_model) # 配置LoRA lora_config = LoraConfig( r=8, lora_alpha=16, target_modules="all-linear", lora_dropout=0.0, bias="none", task_type="CAUSAL_LM" ) model = get_peft_model(model, lora_config) model.print_trainable_parameters() # 训练参数 training_args = TrainingArguments( output_dir="./llama3.2-SELFIES-SFT", per_device_train_batch_size=24, gradient_accumulation_steps=24, num_train_epochs=12, learning_rate=5.0e-05, optim="adamw_torch", logging_steps=10, bf16=True, save_strategy="steps", lr_scheduler_type='cosine', max_grad_norm=1.0, save_steps=2000, warmup_steps=0 ) class CustomTrainer(LoraPlusTrainer): def get_train_dataloader(self) -> DataLoader: return DataLoader( self.train_dataset, batch_size=self.args.train_batch_size, shuffle=True, collate_fn=self.data_collator, drop_last=False, ) # 训练模型 lp_trainer = CustomTrainer( model, training_args, train_dataset=dataset, tokenizer=tokenizer, data_collator=custom_collator, callbacks=[swanlab_callback], ) lp_trainer.train() lp_trainer.save_model(output_dir='./llama3.2-SELFIES-SFT') # 合并LoRA权重并移除元素预测头 model = model.merge_and_unload() model.element_head = None # 移除元素预测头 # 保存模型(不包括元素预测头) save_directory = './llama3.2-SELFIES' model.save_pretrained(save_directory, safe_serialization=True) tokenizer.save_pretrained(save_directory)不对,要对应修改为 element_text = f"<|User|><mask>{element_list}" # SELFIES目标序列并添加标记 selfies_str = self.df.iloc[idx]['SELFIES'] selfies_text = f"<|Assistant|>{selfies_str}",同时化学元素计数预测模型的输入token取<|Assistant|>token之后的,写出完整的修改代码

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