# 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 flash_attn.flash_attn_interface import flash_attn_varlen_func from transformers import PreTrainedModel, PretrainedConfig from transformers.modeling_outputs import MaskedLMOutput from .rotary import precompute_freqs_cis, apply_rotary_emb from .tokenizer import ProteinTokenizer 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, 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.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.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) self.attention_norm = nn.RMSNorm(config.hidden_size, config.norm_eps) self.ffn_norm = nn.RMSNorm(config.hidden_size, config.norm_eps) def forward( self, x: torch.Tensor, attention_mask: torch.Tensor, freqs_cis: torch.Tensor, output_attentions: bool, max_seqlen: int = None, cu_seqlens: torch.Tensor = None, ): batch_size, seq_len, _ = x.shape # Reshape for rotary embeddings xq, xk, xv = ( self.qkv(self.attention_norm(x)) .reshape(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 attn_weights = None # Flash attention if the tensors are packed if cu_seqlens is not None: attn = flash_attn_varlen_func( q=xq.squeeze(0), k=xk.squeeze(0), v=xv.squeeze(0), cu_seqlens_q=cu_seqlens.squeeze(), cu_seqlens_k=cu_seqlens.squeeze(), max_seqlen_q=max_seqlen, max_seqlen_k=max_seqlen, dropout_p=0.0, causal=False, ) # Eager attention if attention weights are needed in the output elif output_attentions: attn_weights = xq.permute(0, 2, 1, 3) @ xk.permute(0, 2, 3, 1) / (xq.size(-1) ** 0.5) if attention_mask is not None: attn_weights = attn_weights * attention_mask attn_weights = attn_weights.softmax(-1) attn = attn_weights @ xv.permute(0, 2, 1, 3) attn = attn.transpose(1, 2) # SDPA will pick an appropriate backend otherwise else: attn = scaled_dot_product_attention( query=xq.transpose(1, 2), key=xk.transpose(1, 2), value=xv.transpose(1, 2), attn_mask=attention_mask.bool() if attention_mask is not None else None, 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 uv = self.c_fc(self.ffn_norm(x)) u, v = torch.chunk(uv, 2, dim=-1) x_mlp = u * self.silu(v) h_mlp = self.mlp_c_proj(x_mlp) # Residual stream x = x + h_mlp 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, attention_mask: torch.Tensor, freqs_cis: torch.Tensor, output_attentions: bool, max_seqlen: int = None, cu_seqlens: torch.Tensor = None, ): batch_size, seq_len, _ = x.shape # Reshape for rotary embeddings xq, xk, xv = self.qkv(x).reshape(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)).reshape( 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 attn_weights = None # Flash attention if the tensors are packed if cu_seqlens is not None: attn = flash_attn_varlen_func( q=xq.squeeze(0), k=xk.squeeze(0), v=xv.squeeze(0), cu_seqlens_q=cu_seqlens, cu_seqlens_k=cu_seqlens, max_seqlen_q=max_seqlen, max_seqlen_k=max_seqlen, dropout_p=0.0, causal=False, softmax_scale=softmax_scale, ) # Eager attention if attention weights are needed in the output elif output_attentions: attn_weights = xq.permute(0, 2, 1, 3) @ xk.permute(0, 2, 3, 1) / softmax_scale if attention_mask is not None: attn_weights = attn_weights + attention_mask.type(attn_weights.dtype) attn_weights = attn_weights.softmax(-1) attn = attn_weights @ xv.permute(0, 2, 1, 3) attn = attn.transpose(1, 2) # SDPA will pick an appropriate backend otherwise else: attn = scaled_dot_product_attention( query=xq.transpose(1, 2), key=xk.transpose(1, 2), value=xv.transpose(1, 2), attn_mask=attention_mask, dropout_p=0, 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)) 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 = nn.RMSNorm(config.hidden_size, config.norm_eps) self.decoder = nn.Linear(config.hidden_size, config.vocab_size) freqs_cis = precompute_freqs_cis(config.hidden_size // config.num_attention_heads, config.max_protein_length * 2) # Ensures freqs_cis is moved to the same devices as the model. Non-persistent buffers are not saved in the state_dict. self.register_buffer("freqs_cis", freqs_cis, persistent=False) # Initialize weights and apply final processing self.post_init() @classmethod def load(cls, checkpoint_path: str, config_path: str, vocab_path: str = None, tag: str = None): with open(config_path, "r") as file: cfg = yaml.safe_load(file) if vocab_path is not None: cfg["tokenizer"]["vocab_path"] = vocab_path model = AMPLIFY(AMPLIFYConfig(**cfg["model"], **cfg["tokenizer"])) if os.path.isdir(checkpoint_path): from deepspeed.utils.zero_to_fp32 import get_fp32_state_dict_from_zero_checkpoint 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 deepspeed folder, `.pt`, or `.safetensors` file.") for key in list(state_dict.keys()): if key.startswith("_orig_mod."): new_key = key[len("_orig_mod.") :] state_dict[new_key] = state_dict.pop(key) key = new_key if "ffn.w12" in key: new_key = key.replace("ffn.w12", "c_fc") state_dict[new_key] = state_dict.pop(key) elif "ffn.w3" in key: new_key = key.replace("ffn.w3", "mlp_c_proj") state_dict[new_key] = state_dict.pop(key) model.load_state_dict(state_dict) tokenizer = ProteinTokenizer(**cfg["tokenizer"], max_length=cfg["trainer"]["train"]["max_length"]) return model, tokenizer def forward( self, input_ids: torch.Tensor, position_ids: torch.Tensor = None, max_seqlen: int = None, cu_seqlens: torch.Tensor = None, attention_mask: torch.Tensor = None, output_hidden_states: bool = False, output_attentions: bool = False, ): # Initialize hidden_states, attentions = [], [] # Expand and repeat: (Batch, Length) -> (Batch, Heads, Length, Length) if attention_mask is not None: attention_mask = attention_mask.unsqueeze(1).unsqueeze(1).repeat(1, self.config.num_attention_heads, attention_mask.size(-1), 1) # Checks to be done if inputs are packed sequences if cu_seqlens is not None: assert not output_attentions, "Output attentions is not supported when sequences are packed." assert max_seqlen is not None, "Missing max_seqlen. It must be provided when cu_seqlens are not None." assert input_ids.shape[0] == 1, "Cumulative sequence lengths are provided but input_ids are not packed." assert input_ids.is_cuda, "Packing uses an implementation of flash-attention and is only supported on GPU." # RoPE if position_ids is not None: freqs_cis = self.freqs_cis[position_ids] else: freqs_cis = self.freqs_cis[: input_ids.shape[1]].unsqueeze(0).repeat(input_ids.shape[0], 1, 1) # Embedding x = self.encoder(input_ids) # Transformer encoder for layer in self.transformer_encoder: x, attn = layer(x, attention_mask, freqs_cis, output_attentions, max_seqlen, cu_seqlens) 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)