# From https://stackoverflow.com/a/23689767 # From https://github.com/pytorch/pytorch/issues/97899 # From https://github.com/facebookresearch/llama/blob/main/llama/model.py import yaml import os import safetensors import torch from torch import nn from torch.nn.functional import scaled_dot_product_attention from xformers.ops import SwiGLU, memory_efficient_attention from deepspeed.utils.zero_to_fp32 import get_fp32_state_dict_from_zero_checkpoint from .rmsnorm import RMSNorm from .rotary import precompute_freqs_cis, apply_rotary_emb from .tokenizer import ProteinTokenizer from transformers import PreTrainedModel, PretrainedConfig from transformers.modeling_outputs import MaskedLMOutput class DotDict(dict): """Dictionary that supports the dot notation to access attributes (similarly to HuggingFace).""" __getattr__ = dict.get __setattr__ = dict.__setitem__ __delattr__ = dict.__delitem__ class AMPLIFYConfig(PretrainedConfig): model_type = "AMPLIFY" # All config parameters must have a default value. def __init__( self, hidden_size: int = 960, num_hidden_layers: int = 32, num_attention_heads: int = 15, intermediate_size: int = 3840, embedding_init_range: float = 0.02, decoder_init_range: float = 0.02, rms_norm: bool = True, norm_eps: float = 1e-05, vocab_size: int = 32, pad_token_id: int = 0, max_length: int = 2048, max_protein_length: int = 50000, base_scale: float = 1.0 / (960.0**0.5), normalized_transformer: bool = False, **kwargs, ): super().__init__(**kwargs) self.hidden_size = hidden_size self.num_hidden_layers = num_hidden_layers self.num_attention_heads = num_attention_heads self.intermediate_size = intermediate_size self.embedding_init_range = embedding_init_range self.decoder_init_range = decoder_init_range self.rms_norm = rms_norm self.norm_eps = norm_eps self.vocab_size = vocab_size self.pad_token_id = pad_token_id self.max_length = max_length self.max_protein_length = max_protein_length self.base_scale = base_scale self.normalized_transformer = normalized_transformer class EncoderBlock(nn.Module): """Transformer encoder block.""" def __init__(self, config: AMPLIFYConfig): """Initialize a EncoderBlock. Args: hidden_size (int): _description_ num_attention_heads (int): _description_ intermediate_size (int, optional): _description_. Defaults to 2048. activation (str, optional): _description_. Defaults to "relu". rms_norm (bool, optional): _description_. Defaults to True. norm_eps (float, optional): _description_. Defaults to 1e-5. pad_token_id (int, optional): _description_. Defaults to 0. max_length (int, optional): _description_. Defaults to 2048. """ super().__init__() self.config = config self.d_head = config.hidden_size // config.num_attention_heads # Attention self.qkv = nn.Linear(in_features=config.hidden_size, out_features=config.hidden_size * 3, bias=False) self.wo = nn.Linear(in_features=config.hidden_size, out_features=config.hidden_size, bias=False) # Feedforward network with SwiGLU # To keep the number of parameters and the amount of computation constant, we reduce the number of # hidden units by a factor of 2/3 (https://arxiv.org/pdf/2002.05202.pdf) and make it a multiple of 8 to # avoid RuntimeError due to misaligned operand multiple_of = 8 intermediate_size = multiple_of * ((int(2 * config.intermediate_size / 3) + multiple_of - 1) // multiple_of) # Feedforward network self.ffn = SwiGLU(config.hidden_size, intermediate_size, config.hidden_size, bias=False) self.attention_norm = ( RMSNorm(config.hidden_size, config.norm_eps) if config.rms_norm else nn.LayerNorm(config.hidden_size, config.norm_eps) ) self.ffn_norm = ( RMSNorm(config.hidden_size, config.norm_eps) if config.rms_norm else nn.LayerNorm(config.hidden_size, config.norm_eps) ) def forward(self, x: torch.Tensor, pad_mask: torch.Tensor, freqs_cis: torch.Tensor, output_attentions: bool): batch_size, seq_len, _ = x.shape # Reshape for rotary embeddings xq, xk, xv = ( self.qkv(self.attention_norm(x)).view(batch_size, seq_len, self.config.num_attention_heads, self.d_head * 3).chunk(3, axis=-1) ) xq, xk = apply_rotary_emb(xq, xk, freqs_cis) # Attn block # Compute the attention weight attn_weights = None if output_attentions: attn_weights = xq.permute(0, 2, 1, 3) @ xk.permute(0, 2, 3, 1) / (xq.size(-1) ** 0.5) if pad_mask is not None: attn_weights = attn_weights + pad_mask attn_weights = attn_weights.softmax(-1) # Compute the attention using xformers if the tensors are on GPU if x.is_cuda: # Input and output are of dimension (B, M, H, K) where B is the batch size, M the sequence length, # H the number of heads, and K the embeding size per head attn = memory_efficient_attention( query=xq, key=xk, value=xv, attn_bias=pad_mask, p=0, ) else: # Input and output are of dimension (B, H, M, K) attn = scaled_dot_product_attention( query=xq.transpose(1, 2), key=xk.transpose(1, 2), value=xv.transpose(1, 2), attn_mask=pad_mask, dropout_p=0, ).transpose(1, 2) attn = self.wo(attn.reshape(batch_size, seq_len, self.config.num_attention_heads * self.d_head)) # Residual stream x = x + attn # FFN block ff = self.ffn(self.ffn_norm(x)) # Residual stream x = x + ff return x, attn_weights class NEncoderBlock(nn.Module): """Transformer encoder block.""" def __init__(self, config: AMPLIFYConfig): """Initialize a EncoderBlock. Args: hidden_size (int): _description_ num_attention_heads (int): _description_ intermediate_size (int, optional): _description_. Defaults to 2048. activation (str, optional): _description_. Defaults to "relu". rms_norm (bool, optional): _description_. Defaults to True. norm_eps (float, optional): _description_. Defaults to 1e-5. pad_token_id (int, optional): _description_. Defaults to 0. max_length (int, optional): _description_. Defaults to 2048. """ super().__init__() self.config = config self.d_head = config.hidden_size // config.num_attention_heads # Attention self.qkv = nn.Linear(in_features=config.hidden_size, out_features=config.hidden_size * 3, bias=False) self.wo = nn.Linear(in_features=config.hidden_size, out_features=config.hidden_size, bias=False) # To keep the number of parameters and the amount of computation constant, we reduce the number of # hidden units by a factor of 2/3 (https://arxiv.org/pdf/2002.05202.pdf) and make it a multiple of 8 to # avoid RuntimeError due to misaligned operand multiple_of = 8 intermediate_size = multiple_of * ((int(2 * config.intermediate_size / 3) + multiple_of - 1) // multiple_of) # Feedforward network self.c_fc = nn.Linear(config.hidden_size, 2 * intermediate_size, bias=False) self.silu = nn.SiLU() self.mlp_c_proj = nn.Linear(intermediate_size, config.hidden_size, bias=False) # Normalized Transformer self.attn_alpha_init_value = 0.05 self.attn_alpha_init_scaling = config.base_scale self.attn_alpha = torch.nn.Parameter(self.attn_alpha_init_scaling * torch.ones(self.config.hidden_size)) self.mlp_alpha_init_value = 0.05 self.mlp_alpha_init_scaling = config.base_scale self.mlp_alpha = torch.nn.Parameter(self.mlp_alpha_init_scaling * torch.ones(self.config.hidden_size)) self.sqk_init_value = 1.0 self.sqk_init_scaling = config.base_scale self.sqk = torch.nn.Parameter(self.sqk_init_scaling * torch.ones(self.config.hidden_size)) self.suv_init_value = 1.0 self.suv_init_scaling = 1.0 self.suv = torch.nn.Parameter(self.suv_init_scaling * torch.ones(2 * 4 * config.hidden_size)) def forward(self, x: torch.Tensor, pad_mask: torch.Tensor, freqs_cis: torch.Tensor, output_attentions: bool): batch_size, seq_len, _ = x.shape # Reshape for rotary embeddings xq, xk, xv = self.qkv(x).view(batch_size, seq_len, self.config.num_attention_heads, self.d_head * 3).chunk(3, axis=-1) xq, xk = apply_rotary_emb(xq, xk, freqs_cis) sqk = (self.sqk * (self.sqk_init_value / self.sqk_init_scaling)).view( 1, 1, self.config.num_attention_heads, self.config.hidden_size // self.config.num_attention_heads ) xq = sqk * self.justnorm(xq) xk = sqk * self.justnorm(xk) softmax_scale = (self.config.hidden_size / self.config.num_attention_heads) ** 0.5 # Attn block # Compute the attention weight attn_weights = None if output_attentions: attn_weights = xq.permute(0, 2, 1, 3) @ xk.permute(0, 2, 3, 1) / softmax_scale if pad_mask is not None: attn_weights = attn_weights + pad_mask attn_weights = attn_weights.softmax(-1) # Compute the attention using xformers if the tensors are on GPU if x.is_cuda: # Input and output are of dimension (B, M, x, K) where B is the batch size, M the sequence length, # x the number of heads, and K the embeding size per head attn = memory_efficient_attention( query=xq, key=xk, value=xv, attn_bias=pad_mask, scale=softmax_scale, p=0, ) else: # Input and output are of dimension (B, x, M, K) attn = scaled_dot_product_attention( query=xq.transpose(1, 2), key=xk.transpose(1, 2), value=xv.transpose(1, 2), attn_mask=pad_mask, scale=softmax_scale, ).transpose(1, 2) attn_scores = self.wo(attn.reshape(batch_size, seq_len, self.config.num_attention_heads * self.d_head)) lr = self.attn_alpha * (self.attn_alpha_init_value / self.attn_alpha_init_scaling) lr = torch.abs(lr) A_norm = self.justnorm(x) # normally, normalization is not needed B_norm = self.justnorm(attn_scores) # Residual stream res = A_norm + lr * (B_norm - A_norm) x = self.justnorm(res) # FFN block uv = self.c_fc(x) suv = self.suv * ((self.suv_init_value / self.suv_init_scaling) * (self.config.hidden_size**0.5)) print(suv.shape, uv.shape) uv = suv * uv u, v = torch.chunk(uv, 2, dim=-1) x_mlp = u * self.silu(v) h_mlp = self.mlp_c_proj(x_mlp) lr = self.mlp_alpha * (self.mlp_alpha_init_value / self.mlp_alpha_init_scaling) lr = torch.abs(lr) A_norm = self.justnorm(x) # normally, normalization is not needed B_norm = self.justnorm(h_mlp) # Residual stream res = A_norm + lr * (B_norm - A_norm) x = self.justnorm(res) return (x, attn_weights) def justnorm(self, x): return x / x.norm(p=2, dim=-1, keepdim=True) class AMPLIFYPreTrainedModel(PreTrainedModel): config_class = AMPLIFYConfig def _init_weights(self, module): if isinstance(module, nn.Linear): module.weight.data.uniform_(-self.config.decoder_init_range, self.config.decoder_init_range) elif isinstance(module, nn.Embedding): module.weight.data.uniform_(-self.config.embedding_init_range, self.config.embedding_init_range) class AMPLIFY(AMPLIFYPreTrainedModel): """The main model class. Args: config (amplify.model.amplify.AMPLIFYConfig): model configuration, usually defined from the Hydra configuration. """ def __init__(self, config: AMPLIFYConfig, **kwargs): super().__init__(config) self.config = config self.encoder = nn.Embedding(config.vocab_size, config.hidden_size, padding_idx=config.pad_token_id) self.transformer_encoder = nn.ModuleList() for _ in range(config.num_hidden_layers): self.transformer_encoder.append(NEncoderBlock(config) if self.config.normalized_transformer else EncoderBlock(config)) if not self.config.normalized_transformer: self.layer_norm = ( RMSNorm(config.hidden_size, config.norm_eps) if config.rms_norm else nn.LayerNorm(config.hidden_size, config.norm_eps) ) self.decoder = nn.Linear(config.hidden_size, config.vocab_size) self.freqs_cis = precompute_freqs_cis(config.hidden_size // config.num_attention_heads, config.max_protein_length) # Initialize weights and apply final processing self.post_init() @classmethod def load(cls, checkpoint_path: str, config_path: str, tag: str = None): with open(config_path, "r") as file: cfg = yaml.safe_load(file) model = AMPLIFY(AMPLIFYConfig(**cfg["model"], **cfg["tokenizer"])) if os.path.isdir(checkpoint_path): state_dict = get_fp32_state_dict_from_zero_checkpoint(checkpoint_path, tag=tag) elif checkpoint_path.endswith(".safetensors"): state_dict = safetensors.torch.load_file(checkpoint_path) elif checkpoint_path.endswith(".pt"): state_dict = torch.load(checkpoint_path) else: raise ValueError(f"Expected checkpoint to be a `.pt` or `.safetensors` file.") model.load_state_dict(state_dict) tokenizer = ProteinTokenizer(**cfg["tokenizer"]) return model, tokenizer def forward(self, input_ids, position_ids=None, attention_mask=None, output_hidden_states=False, output_attentions=False, **kwargs): # Initialize hidden_states, attentions = [], [] # Expand and repeat: (Batch, Length) -> (Batch, Heads, Length, Length) if attention_mask is not None: assert ( attention_mask.dtype != torch.bool and 1.0 not in attention_mask ), f"AMPLIFY expects an additive pad_mask {attention_mask}" attention_mask = attention_mask.unsqueeze(1).unsqueeze(1).repeat(1, self.config.num_attention_heads, attention_mask.size(-1), 1) if position_ids is None: position_ids = ( torch.arange(input_ids.size(1), device=input_ids.device, dtype=torch.long).unsqueeze(0).repeat(input_ids.size(0), 1) ) # RoPE self.freqs_cis = self.freqs_cis.to(input_ids.device, non_blocking=True) freqs_cis = self.freqs_cis[position_ids] # Embedding x = self.encoder(input_ids) # Transformer encoder for layer in self.transformer_encoder: x, attn = layer(x, attention_mask, freqs_cis, output_attentions) if output_hidden_states: hidden_states.append(x) if output_attentions: attentions.append(attn) # Classification head with layer norm logits = self.decoder(self.layer_norm(x) if not self.config.normalized_transformer else x) # Return logits or the output of the last hidden layer return MaskedLMOutput(logits=logits, hidden_states=hidden_states, attentions=attentions)