import typing import logging import torch import torch.nn as nn from .modeling_utils import ProteinConfig from .modeling_utils import ProteinModel from .modeling_utils import get_activation_fn from .modeling_utils import MLMHead from .modeling_utils import LayerNorm from .modeling_utils import ValuePredictionHead from .modeling_utils import SequenceClassificationHead from .modeling_utils import SequenceToSequenceClassificationHead from .modeling_utils import PairwiseContactPredictionHead from ..registry import registry logger = logging.getLogger(__name__) RESNET_PRETRAINED_CONFIG_ARCHIVE_MAP: typing.Dict[str, str] = {} RESNET_PRETRAINED_MODEL_ARCHIVE_MAP: typing.Dict[str, str] = {} class ProteinResNetConfig(ProteinConfig): pretrained_config_archive_map = RESNET_PRETRAINED_CONFIG_ARCHIVE_MAP def __init__(self, vocab_size: int = 30, hidden_size: int = 512, num_hidden_layers: int = 30, hidden_act: str = "gelu", hidden_dropout_prob: float = 0.1, initializer_range: float = 0.02, layer_norm_eps: float = 1e-12, temporal_pooling: str = 'attention', freeze_embedding: bool = False, **kwargs): super().__init__(**kwargs) self.vocab_size = vocab_size self.num_hidden_layers = num_hidden_layers self.hidden_size = hidden_size self.hidden_act = hidden_act self.hidden_dropout_prob = hidden_dropout_prob self.initializer_range = initializer_range self.layer_norm_eps = layer_norm_eps self.temporal_pooling = temporal_pooling self.freeze_embedding = freeze_embedding class MaskedConv1d(nn.Conv1d): def forward(self, x, input_mask=None): if input_mask is not None: x = x * input_mask return super().forward(x) class ProteinResNetLayerNorm(nn.Module): def __init__(self, config): super().__init__() self.norm = LayerNorm(config.hidden_size) def forward(self, x): return self.norm(x.transpose(1, 2)).transpose(1, 2) class ProteinResNetBlock(nn.Module): def __init__(self, config): super().__init__() self.conv1 = MaskedConv1d( config.hidden_size, config.hidden_size, 3, padding=1, bias=False) # self.bn1 = nn.BatchNorm1d(config.hidden_size) self.bn1 = ProteinResNetLayerNorm(config) self.conv2 = MaskedConv1d( config.hidden_size, config.hidden_size, 3, padding=1, bias=False) # self.bn2 = nn.BatchNorm1d(config.hidden_size) self.bn2 = ProteinResNetLayerNorm(config) self.activation_fn = get_activation_fn(config.hidden_act) def forward(self, x, input_mask=None): identity = x out = self.conv1(x, input_mask) out = self.bn1(out) out = self.activation_fn(out) out = self.conv2(out, input_mask) out = self.bn2(out) out += identity out = self.activation_fn(out) return out class ProteinResNetEmbeddings(nn.Module): """Construct the embeddings from word, position and token_type embeddings. """ def __init__(self, config): super().__init__() embed_dim = config.hidden_size self.word_embeddings = nn.Embedding(config.vocab_size, embed_dim, padding_idx=0) inverse_frequency = 1 / (10000 ** (torch.arange(0.0, embed_dim, 2.0) / embed_dim)) self.register_buffer('inverse_frequency', inverse_frequency) self.layer_norm = LayerNorm(embed_dim, eps=config.layer_norm_eps) self.dropout = nn.Dropout(config.hidden_dropout_prob) def forward(self, input_ids): words_embeddings = self.word_embeddings(input_ids) seq_length = input_ids.size(1) position_ids = torch.arange( seq_length - 1, -1, -1.0, dtype=words_embeddings.dtype, device=words_embeddings.device) sinusoidal_input = torch.ger(position_ids, self.inverse_frequency) position_embeddings = torch.cat([sinusoidal_input.sin(), sinusoidal_input.cos()], -1) position_embeddings = position_embeddings.unsqueeze(0) embeddings = words_embeddings + position_embeddings embeddings = self.layer_norm(embeddings) embeddings = self.dropout(embeddings) return embeddings class ProteinResNetPooler(nn.Module): def __init__(self, config): super().__init__() self.attention_weights = nn.Linear(config.hidden_size, 1) self.dense = nn.Linear(config.hidden_size, config.hidden_size) self.activation = nn.Tanh() self.temporal_pooling = config.temporal_pooling self._la_w1 = nn.Conv1d(config.hidden_size, int(config.hidden_size/2), 5, padding=2) self._la_w2 = nn.Conv1d(config.hidden_size, int(config.hidden_size/2), 5, padding=2) self._la_mlp = nn.Linear(config.hidden_size, config.hidden_size) def forward(self, hidden_states, mask=None): # We "pool" the model by simply taking the hidden state corresponding # to the first token. if self.temporal_pooling == 'mean': return hidden_states.mean(dim=1) if self.temporal_pooling == 'max': return hidden_states.max(dim=1) if self.temporal_pooling == 'concat': _temp = hidden_states.reshape(hidden_states.shape[0], -1) return torch.nn.functional.pad(_temp, (0, 2048 - _temp.shape[1])) if self.temporal_pooling == 'meanmax': _mean = hidden_states.mean(dim=1) _max = hidden_states.max(dim=1) return torch.cat([_mean, _max]) if self.temporal_pooling == 'topmax': val, _ = torch.topk(hidden_states, k=5, dim=1) return val.mean(dim=1) if self.temporal_pooling == 'light_attention': _temp = hidden_states.permute(0,2,1) a = self._la_w1(_temp).softmax(dim=-1) v = self._la_w2(_temp) v_max = v.max(dim=-1).values v_sum = (a * v).sum(dim=-1) return self._la_mlp(torch.cat([v_max, v_sum], dim=1)) attention_scores = self.attention_weights(hidden_states) if mask is not None: attention_scores += -10000. * (1 - mask) attention_weights = torch.softmax(attention_scores, -1) weighted_mean_embedding = torch.matmul( hidden_states.transpose(1, 2), attention_weights).squeeze(2) pooled_output = self.dense(weighted_mean_embedding) pooled_output = self.activation(pooled_output) return pooled_output class ResNetEncoder(nn.Module): def __init__(self, config): super().__init__() self.output_hidden_states = config.output_hidden_states self.layer = nn.ModuleList( [ProteinResNetBlock(config) for _ in range(config.num_hidden_layers)]) def forward(self, hidden_states, input_mask=None): all_hidden_states = () for layer_module in self.layer: if self.output_hidden_states: all_hidden_states = all_hidden_states + (hidden_states,) hidden_states = layer_module(hidden_states, input_mask) if self.output_hidden_states: all_hidden_states = all_hidden_states + (hidden_states,) outputs = (hidden_states,) if self.output_hidden_states: outputs = outputs + (all_hidden_states,) return outputs class ProteinResNetAbstractModel(ProteinModel): """ An abstract class to handle weights initialization and a simple interface for dowloading and loading pretrained models. """ config_class = ProteinResNetConfig pretrained_model_archive_map = RESNET_PRETRAINED_MODEL_ARCHIVE_MAP base_model_prefix = "resnet" def __init__(self, config): super().__init__(config) def _init_weights(self, module): """ Initialize the weights """ if isinstance(module, nn.Embedding): module.weight.data.normal_(mean=0.0, std=self.config.initializer_range) elif isinstance(module, nn.Linear): module.weight.data.normal_(mean=0.0, std=self.config.initializer_range) if module.bias is not None: module.bias.data.zero_() elif isinstance(module, nn.Conv1d): nn.init.kaiming_normal_(module.weight, mode='fan_out', nonlinearity='relu') if module.bias is not None: module.bias.data.zero_() # elif isinstance(module, ProteinResNetBlock): # nn.init.constant_(module.bn2.weight, 0) @registry.register_task_model('embed', 'resnet') class ProteinResNetModel(ProteinResNetAbstractModel): def __init__(self, config): super().__init__(config) self.embeddings = ProteinResNetEmbeddings(config) self.encoder = ResNetEncoder(config) self.pooler = ProteinResNetPooler(config) self.init_weights() def forward(self, input_ids, input_mask=None): if input_mask is not None and torch.any(input_mask != 1): extended_input_mask = input_mask.unsqueeze(2) # fp16 compatibility extended_input_mask = extended_input_mask.to( dtype=next(self.parameters()).dtype) else: extended_input_mask = None embedding_output = self.embeddings(input_ids) embedding_output = embedding_output.transpose(1, 2) if extended_input_mask is not None: extended_input_mask = extended_input_mask.transpose(1, 2) encoder_outputs = self.encoder(embedding_output, extended_input_mask) sequence_output = encoder_outputs[0] sequence_output = sequence_output.transpose(1, 2).contiguous() # sequence_output = encoder_outputs[0] if extended_input_mask is not None: extended_input_mask = extended_input_mask.transpose(1, 2) pooled_output = self.pooler(sequence_output, extended_input_mask) # add hidden_states and attentions if they are here outputs = (sequence_output, pooled_output,) + encoder_outputs[1:] return outputs # sequence_output, pooled_output, (hidden_states) @registry.register_task_model('masked_language_modeling', 'resnet') class ProteinResNetForMaskedLM(ProteinResNetAbstractModel): def __init__(self, config): super().__init__(config) self.resnet = ProteinResNetModel(config) self.mlm = MLMHead( config.hidden_size, config.vocab_size, config.hidden_act, config.layer_norm_eps, ignore_index=-1) self.init_weights() self.tie_weights() def tie_weights(self): """ Make sure we are sharing the input and output embeddings. Export to TorchScript can't handle parameter sharing so we are cloning them instead. """ self._tie_or_clone_weights(self.mlm.decoder, self.resnet.embeddings.word_embeddings) def forward(self, input_ids, input_mask=None, targets=None): outputs = self.resnet(input_ids, input_mask=input_mask) sequence_output, pooled_output = outputs[:2] outputs = self.mlm(sequence_output, targets) + outputs[:2] # (loss), prediction_scores, (hidden_states), (attentions) return outputs @registry.register_task_model('fluorescence', 'resnet') @registry.register_task_model('stability', 'resnet') class ProteinResNetForValuePrediction(ProteinResNetAbstractModel): def __init__(self, config): super().__init__(config) self.resnet = ProteinResNetModel(config) self.predict = ValuePredictionHead(config.hidden_size) self.freeze_embedding = config.freeze_embedding self.init_weights() def forward(self, input_ids, input_mask=None, targets=None): if self.freeze_embedding: self.resnet.train(False) outputs = self.resnet(input_ids, input_mask=input_mask) sequence_output, pooled_output = outputs[:2] outputs = self.predict(pooled_output, targets) + outputs[2:] # (loss), prediction_scores, (hidden_states), (attentions) return outputs @registry.register_task_model('remote_homology', 'resnet') class ProteinResNetForSequenceClassification(ProteinResNetAbstractModel): def __init__(self, config): super().__init__(config) self.resnet = ProteinResNetModel(config) self.classify = SequenceClassificationHead(config.hidden_size, config.num_labels) self.freeze_embedding = config.freeze_embedding self.init_weights() def forward(self, input_ids, input_mask=None, targets=None): if self.freeze_embedding: self.resnet.train(False) outputs = self.resnet(input_ids, input_mask=input_mask) sequence_output, pooled_output = outputs[:2] outputs = self.classify(pooled_output, targets) + outputs[2:] # (loss), prediction_scores, (hidden_states), (attentions) return outputs @registry.register_task_model('secondary_structure', 'resnet') class ProteinResNetForSequenceToSequenceClassification(ProteinResNetAbstractModel): def __init__(self, config): super().__init__(config) self.resnet = ProteinResNetModel(config) self.classify = SequenceToSequenceClassificationHead( config.hidden_size, config.num_labels, ignore_index=-1) self.init_weights() def forward(self, input_ids, input_mask=None, targets=None): outputs = self.resnet(input_ids, input_mask=input_mask) sequence_output, pooled_output = outputs[:2] outputs = self.classify(sequence_output, targets) + outputs[2:] # (loss), prediction_scores, (hidden_states), (attentions) return outputs @registry.register_task_model('contact_prediction', 'resnet') class ProteinResNetForContactPrediction(ProteinResNetAbstractModel): def __init__(self, config): super().__init__(config) self.resnet = ProteinResNetModel(config) self.predict = PairwiseContactPredictionHead(config.hidden_size, ignore_index=-1) self.init_weights() def forward(self, input_ids, protein_length, input_mask=None, targets=None): outputs = self.resnet(input_ids, input_mask=input_mask) sequence_output, pooled_output = outputs[:2] outputs = self.predict(sequence_output, protein_length, targets) + outputs[2:] # (loss), prediction_scores, (hidden_states), (attentions) return outputs