Upload folder using huggingface_hub
Browse files- LICENSE +203 -0
- README.md +34 -0
- config.json +40 -0
- esm_nv.py +474 -0
- model.safetensors +3 -0
- special_tokens_map.json +7 -0
- tokenizer_config.json +53 -0
- vocab.txt +33 -0
LICENSE
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README.md
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---
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library_name: transformers
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license: mit
|
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widget:
|
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- text: MQIFVKTLTGKTITLEVEPS<mask>TIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG
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---
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## ESM-2 (TransformerEngine-optimized)
|
9 |
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|
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This version of the ESM-2 model is optimized with NVIDIA's
|
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[TransformerEngine](https://github.com/NVIDIA/TransformerEngine) library. It is based on the
|
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[original ESM-2 model](https://huggingface.co/facebook/esm2_t48_15B_UR50D) from Facebook Research,
|
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and (within numerical precision) has identical weights and outputs.
|
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+
|
15 |
+
ESM-2 is a state-of-the-art protein model trained on a masked language modelling objective. It is
|
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+
suitable for fine-tuning on a wide range of tasks that take protein sequences as input. For detailed
|
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+
information on the model architecture and training data, please refer to the [accompanying
|
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+
paper](https://www.biorxiv.org/content/10.1101/2022.07.20.500902v2). You may also be interested in
|
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+
some demo notebooks
|
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+
([PyTorch](https://colab.research.google.com/github/huggingface/notebooks/blob/main/examples/protein_language_modeling.ipynb),
|
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+
[TensorFlow](https://colab.research.google.com/github/huggingface/notebooks/blob/main/examples/protein_language_modeling-tf.ipynb))
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which demonstrate how to fine-tune ESM-2 models on your tasks of interest.
|
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|
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Several ESM-2 checkpoints are available in the Hub with varying sizes. Larger sizes generally have
|
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somewhat better accuracy, but require much more memory and time to train:
|
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|
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| Checkpoint name | Num layers | Num parameters |
|
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+
| ------------------------------------------------------------------------ | ---------- | -------------- |
|
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+
| [esm2_t48_15B_UR50D](https://huggingface.co/nvidia/esm2_t48_15B_UR50D) | 48 | 15B |
|
30 |
+
| [esm2_t36_3B_UR50D](https://huggingface.co/nvidia/esm2_t36_3B_UR50D) | 36 | 3B |
|
31 |
+
| [esm2_t33_650M_UR50D](https://huggingface.co/nvidia/esm2_t33_650M_UR50D) | 33 | 650M |
|
32 |
+
| [esm2_t30_150M_UR50D](https://huggingface.co/nvidia/esm2_t30_150M_UR50D) | 30 | 150M |
|
33 |
+
| [esm2_t12_35M_UR50D](https://huggingface.co/nvidia/esm2_t12_35M_UR50D) | 12 | 35M |
|
34 |
+
| [esm2_t6_8M_UR50D](https://huggingface.co/nvidia/esm2_t6_8M_UR50D) | 6 | 8M |
|
config.json
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{
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"architectures": [
|
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"NVEsmForMaskedLM"
|
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],
|
5 |
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"attention_probs_dropout_prob": 0.0,
|
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"attn_input_format": "bshd",
|
7 |
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"auto_map": {
|
8 |
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"AutoConfig": "esm_nv.NVEsmConfig",
|
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"AutoModel": "esm_nv.NVEsmModel",
|
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"AutoModelForMaskedLM": "esm_nv.NVEsmForMaskedLM"
|
11 |
+
},
|
12 |
+
"classifier_dropout": null,
|
13 |
+
"emb_layer_norm_before": false,
|
14 |
+
"encoder_activation": "gelu",
|
15 |
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"esmfold_config": null,
|
16 |
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"fuse_qkv_params": true,
|
17 |
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"hidden_act": "gelu",
|
18 |
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"hidden_dropout_prob": 0.0,
|
19 |
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"hidden_size": 640,
|
20 |
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"initializer_range": 0.02,
|
21 |
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"intermediate_size": 2560,
|
22 |
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"is_folding_model": false,
|
23 |
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"layer_norm_eps": 1e-05,
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24 |
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"mask_token_id": 32,
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25 |
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"max_position_embeddings": 1026,
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26 |
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"max_seq_length": null,
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27 |
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"micro_batch_size": null,
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"model_type": "nv_esm",
|
29 |
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"num_attention_heads": 20,
|
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"num_hidden_layers": 30,
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"pad_token_id": 1,
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32 |
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"position_embedding_type": "rotary",
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33 |
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"qkv_weight_interleaved": true,
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34 |
+
"token_dropout": true,
|
35 |
+
"torch_dtype": "float32",
|
36 |
+
"transformers_version": "4.55.0.dev0",
|
37 |
+
"use_cache": true,
|
38 |
+
"vocab_list": null,
|
39 |
+
"vocab_size": 33
|
40 |
+
}
|
esm_nv.py
ADDED
@@ -0,0 +1,474 @@
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|
|
|
1 |
+
# coding=utf-8
|
2 |
+
# SPDX-FileCopyrightText: Copyright (c) 2025 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
|
3 |
+
# SPDX-License-Identifier: LicenseRef-Apache2
|
4 |
+
# Copyright 2022 Meta and The HuggingFace Inc. team. All rights reserved.
|
5 |
+
# Copyright 2025 NVIDIA CORPORATION. All rights reserved.
|
6 |
+
#
|
7 |
+
# Licensed under the Apache License, Version 2.0 (the "License");
|
8 |
+
# you may not use this file except in compliance with the License.
|
9 |
+
# You may obtain a copy of the License at
|
10 |
+
#
|
11 |
+
# http://www.apache.org/licenses/LICENSE-2.0
|
12 |
+
#
|
13 |
+
# Unless required by applicable law or agreed to in writing, software
|
14 |
+
# distributed under the License is distributed on an "AS IS" BASIS,
|
15 |
+
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
|
16 |
+
# See the License for the specific language governing permissions and
|
17 |
+
# limitations under the License.
|
18 |
+
|
19 |
+
|
20 |
+
"""TransformerEngine-optimized ESM model.
|
21 |
+
|
22 |
+
Adapted from `modeling_esm.py` in huggingface/transformers.
|
23 |
+
"""
|
24 |
+
|
25 |
+
from typing import Optional, Tuple, Union
|
26 |
+
|
27 |
+
# TODO: put import guard around transformer_engine here, with an informative error message around
|
28 |
+
# installation and the nvidia docker container.
|
29 |
+
import torch
|
30 |
+
import transformer_engine.pytorch
|
31 |
+
from torch import nn
|
32 |
+
from torch.nn import CrossEntropyLoss
|
33 |
+
from transformer_engine.pytorch.attention.rope import RotaryPositionEmbedding
|
34 |
+
from transformers.modeling_outputs import (
|
35 |
+
BaseModelOutput,
|
36 |
+
BaseModelOutputWithPooling,
|
37 |
+
BaseModelOutputWithPoolingAndCrossAttentions,
|
38 |
+
MaskedLMOutput,
|
39 |
+
)
|
40 |
+
from transformers.modeling_utils import PreTrainedModel
|
41 |
+
from transformers.models.esm.configuration_esm import EsmConfig
|
42 |
+
from transformers.models.esm.modeling_esm import EsmEmbeddings, EsmPooler
|
43 |
+
from transformers.utils import logging
|
44 |
+
|
45 |
+
|
46 |
+
logger = logging.get_logger(__name__)
|
47 |
+
|
48 |
+
|
49 |
+
class NVEsmConfig(EsmConfig):
|
50 |
+
"""NVEsmConfig is a configuration for the NVEsm model."""
|
51 |
+
|
52 |
+
model_type: str = "nv_esm"
|
53 |
+
|
54 |
+
def __init__(
|
55 |
+
self,
|
56 |
+
qkv_weight_interleaved: bool = True,
|
57 |
+
encoder_activation: str = "gelu",
|
58 |
+
attn_input_format: str = "bshd",
|
59 |
+
fuse_qkv_params: bool = True,
|
60 |
+
micro_batch_size: Optional[int] = None,
|
61 |
+
max_seq_length: Optional[int] = None,
|
62 |
+
**kwargs,
|
63 |
+
):
|
64 |
+
"""Initialize the NVEsmConfig with additional TE-related config options.
|
65 |
+
|
66 |
+
Args:
|
67 |
+
qkv_weight_interleaved: Whether to interleave the qkv weights. If set to `False`, the
|
68 |
+
QKV weight is interpreted as a concatenation of query, key, and value weights along
|
69 |
+
the `0th` dimension. The default interpretation is that the individual `q`, `k`, and
|
70 |
+
`v` weights for each attention head are interleaved. This parameter is set to `False`
|
71 |
+
when using :attr:`fuse_qkv_params=False`.
|
72 |
+
encoder_activation: The activation function to use in the encoder.
|
73 |
+
attn_input_format: The input format to use for the attention. This controls
|
74 |
+
whether the dimensions of the intermediate hidden states is 'batch first'
|
75 |
+
('bshd') or 'sequence first' ('sbhd'). `s` stands for the sequence length,
|
76 |
+
`b` batch size, `h` the number of heads, `d` head size. Note that these
|
77 |
+
formats are very closely related to the `qkv_format` in the
|
78 |
+
`MultiHeadAttention` and `DotProductAttention` modules.
|
79 |
+
fuse_qkv_params: Whether to fuse the qkv parameters. If set to `True`,
|
80 |
+
`TransformerLayer` module exposes a single fused parameter for query-key-value.
|
81 |
+
This enables optimizations such as QKV fusion without concatentations/splits and
|
82 |
+
also enables the argument `fuse_wgrad_accumulation`.
|
83 |
+
micro_batch_size: The micro batch size to use for the attention. This is needed for
|
84 |
+
JIT Warmup, a technique where jit fused functions are warmed up before training to
|
85 |
+
ensure same kernels are used for forward propogation and activation recompute phase.
|
86 |
+
max_seq_length: The maximum sequence length to use for the attention. This is needed for
|
87 |
+
JIT Warmup, a technique where jit fused functions are warmed up before training to
|
88 |
+
ensure same kernels are used for forward propogation and activation recompute phase.
|
89 |
+
**kwargs: Additional config options to pass to EsmConfig.
|
90 |
+
"""
|
91 |
+
super().__init__(**kwargs)
|
92 |
+
# Additional TE-related config options.
|
93 |
+
self.qkv_weight_interleaved = qkv_weight_interleaved
|
94 |
+
self.encoder_activation = encoder_activation
|
95 |
+
self.attn_input_format = attn_input_format
|
96 |
+
self.fuse_qkv_params = fuse_qkv_params
|
97 |
+
self.micro_batch_size = micro_batch_size
|
98 |
+
self.max_seq_length = max_seq_length
|
99 |
+
|
100 |
+
|
101 |
+
class NVEsmEncoder(nn.Module):
|
102 |
+
"""NVEsmEncoder is a TransformerEngine-optimized ESM encoder."""
|
103 |
+
|
104 |
+
def __init__(self, config: NVEsmConfig):
|
105 |
+
"""Initialize a NVEsmEncoder.
|
106 |
+
|
107 |
+
Args:
|
108 |
+
config (NVEsmConfig): The configuration of the model.
|
109 |
+
"""
|
110 |
+
super().__init__()
|
111 |
+
self.config = config
|
112 |
+
self.layers = nn.ModuleList(
|
113 |
+
[
|
114 |
+
transformer_engine.pytorch.TransformerLayer(
|
115 |
+
hidden_size=config.hidden_size,
|
116 |
+
ffn_hidden_size=config.intermediate_size,
|
117 |
+
num_attention_heads=config.num_attention_heads,
|
118 |
+
layernorm_epsilon=config.layer_norm_eps,
|
119 |
+
hidden_dropout=config.hidden_dropout_prob,
|
120 |
+
attention_dropout=config.attention_probs_dropout_prob,
|
121 |
+
qkv_weight_interleaved=config.qkv_weight_interleaved,
|
122 |
+
layer_number=i + 1,
|
123 |
+
layer_type="encoder",
|
124 |
+
self_attn_mask_type="padding",
|
125 |
+
activation=config.encoder_activation,
|
126 |
+
attn_input_format=config.attn_input_format,
|
127 |
+
seq_length=config.max_seq_length,
|
128 |
+
micro_batch_size=config.micro_batch_size,
|
129 |
+
num_gqa_groups=config.num_attention_heads,
|
130 |
+
fuse_qkv_params=config.fuse_qkv_params,
|
131 |
+
params_dtype=config.torch_dtype,
|
132 |
+
window_size=(-1, -1),
|
133 |
+
)
|
134 |
+
for i in range(config.num_hidden_layers)
|
135 |
+
]
|
136 |
+
)
|
137 |
+
self.emb_layer_norm_after = transformer_engine.pytorch.LayerNorm(config.hidden_size, eps=config.layer_norm_eps)
|
138 |
+
if config.position_embedding_type == "rotary":
|
139 |
+
self.rotary_embeddings = RotaryPositionEmbedding(config.hidden_size // config.num_attention_heads)
|
140 |
+
self.te_rope_emb = self.rotary_embeddings(max_seq_len=config.max_position_embeddings).cuda()
|
141 |
+
else:
|
142 |
+
self.te_rope_emb = None
|
143 |
+
|
144 |
+
def forward(
|
145 |
+
self,
|
146 |
+
hidden_states: torch.Tensor,
|
147 |
+
attention_mask: Optional[torch.Tensor] = None,
|
148 |
+
output_hidden_states: bool = False,
|
149 |
+
):
|
150 |
+
"""Forward pass of the NVEsmEncoder.
|
151 |
+
|
152 |
+
Args:
|
153 |
+
hidden_states (torch.Tensor): The hidden states.
|
154 |
+
attention_mask (torch.Tensor): The attention mask.
|
155 |
+
output_hidden_states (bool): Whether to output the hidden states.
|
156 |
+
"""
|
157 |
+
all_hidden_states = () if output_hidden_states else None
|
158 |
+
|
159 |
+
for layer_module in self.layers:
|
160 |
+
if output_hidden_states:
|
161 |
+
all_hidden_states = (*all_hidden_states, hidden_states)
|
162 |
+
|
163 |
+
hidden_states = layer_module(
|
164 |
+
hidden_states,
|
165 |
+
attention_mask,
|
166 |
+
rotary_pos_emb=self.te_rope_emb,
|
167 |
+
)
|
168 |
+
|
169 |
+
hidden_states = self.emb_layer_norm_after(hidden_states)
|
170 |
+
|
171 |
+
if output_hidden_states:
|
172 |
+
all_hidden_states = (*all_hidden_states, hidden_states)
|
173 |
+
|
174 |
+
return BaseModelOutput(
|
175 |
+
last_hidden_state=hidden_states,
|
176 |
+
hidden_states=all_hidden_states,
|
177 |
+
)
|
178 |
+
|
179 |
+
|
180 |
+
class NVEsmPreTrainedModel(PreTrainedModel):
|
181 |
+
"""An abstract class to handle weights initialization and pretrained model loading."""
|
182 |
+
|
183 |
+
config_class = NVEsmConfig
|
184 |
+
base_model_prefix = "esm"
|
185 |
+
supports_gradient_checkpointing = False
|
186 |
+
_no_split_modules = (
|
187 |
+
"TransformerLayer",
|
188 |
+
"EsmEmbeddings",
|
189 |
+
)
|
190 |
+
|
191 |
+
# Copied from transformers.models.bert.modeling_bert.BertPreTrainedModel._init_weights
|
192 |
+
def _init_weights(self, module: nn.Module):
|
193 |
+
"""Initialize the weights.
|
194 |
+
|
195 |
+
Args:
|
196 |
+
module (nn.Module): The module to initialize the weights for.
|
197 |
+
"""
|
198 |
+
if isinstance(
|
199 |
+
module, (nn.Linear, transformer_engine.pytorch.Linear, transformer_engine.pytorch.LayerNormLinear)
|
200 |
+
):
|
201 |
+
# Slightly different from the TF version which uses truncated_normal for initialization
|
202 |
+
# cf https://github.com/pytorch/pytorch/pull/5617
|
203 |
+
module.weight.data.normal_(mean=0.0, std=self.config.initializer_range)
|
204 |
+
if module.bias is not None:
|
205 |
+
module.bias.data.zero_()
|
206 |
+
if isinstance(module, nn.Embedding):
|
207 |
+
module.weight.data.normal_(mean=0.0, std=self.config.initializer_range)
|
208 |
+
if module.padding_idx is not None:
|
209 |
+
module.weight.data[module.padding_idx].zero_()
|
210 |
+
if isinstance(module, (nn.LayerNorm, transformer_engine.pytorch.LayerNorm)):
|
211 |
+
module.bias.data.zero_()
|
212 |
+
module.weight.data.fill_(1.0)
|
213 |
+
if isinstance(module, transformer_engine.pytorch.LayerNormLinear):
|
214 |
+
module.layer_norm_weight.data.fill_(1.0)
|
215 |
+
if module.layer_norm_bias is not None:
|
216 |
+
module.layer_norm_bias.data.zero_()
|
217 |
+
|
218 |
+
|
219 |
+
class NVEsmModel(NVEsmPreTrainedModel):
|
220 |
+
"""The ESM Encoder-only protein language model.
|
221 |
+
|
222 |
+
This model uses NVDIA's TransformerEngine to optimize attention layer training and inference.
|
223 |
+
"""
|
224 |
+
|
225 |
+
def __init__(self, config: NVEsmConfig, add_pooling_layer: bool = True):
|
226 |
+
"""Initialize a NVEsmModel.
|
227 |
+
|
228 |
+
Args:
|
229 |
+
config (NVEsmConfig): The configuration of the model.
|
230 |
+
add_pooling_layer (bool): Whether to add a pooling layer.
|
231 |
+
"""
|
232 |
+
super().__init__(config)
|
233 |
+
self.config = config
|
234 |
+
|
235 |
+
self.embeddings = EsmEmbeddings(config)
|
236 |
+
self.encoder = NVEsmEncoder(config)
|
237 |
+
self.pooler = EsmPooler(config) if add_pooling_layer else None
|
238 |
+
|
239 |
+
# Initialize weights and apply final processing
|
240 |
+
self.post_init()
|
241 |
+
|
242 |
+
def get_input_embeddings(self):
|
243 |
+
"""Get the input embeddings of the model."""
|
244 |
+
return self.embeddings.word_embeddings
|
245 |
+
|
246 |
+
def set_input_embeddings(self, value: torch.Tensor):
|
247 |
+
"""Set the input embeddings of the model.
|
248 |
+
|
249 |
+
Args:
|
250 |
+
value (torch.Tensor): The input embeddings.
|
251 |
+
"""
|
252 |
+
self.embeddings.word_embeddings = value
|
253 |
+
|
254 |
+
def forward(
|
255 |
+
self,
|
256 |
+
input_ids: Optional[torch.Tensor] = None,
|
257 |
+
attention_mask: Optional[torch.Tensor] = None,
|
258 |
+
position_ids: Optional[torch.Tensor] = None,
|
259 |
+
head_mask: Optional[torch.Tensor] = None,
|
260 |
+
inputs_embeds: Optional[torch.Tensor] = None,
|
261 |
+
output_hidden_states: Optional[bool] = None,
|
262 |
+
) -> Union[Tuple[torch.Tensor], BaseModelOutputWithPoolingAndCrossAttentions]:
|
263 |
+
"""Forward pass of the NVEsmModel.
|
264 |
+
|
265 |
+
Args:
|
266 |
+
input_ids (torch.Tensor): The input ids.
|
267 |
+
attention_mask (torch.Tensor): The attention mask.
|
268 |
+
position_ids (torch.Tensor): The position ids.
|
269 |
+
head_mask (torch.Tensor): The head mask.
|
270 |
+
inputs_embeds (torch.Tensor): The input embeddings.
|
271 |
+
output_hidden_states (bool): Whether to output the hidden states.
|
272 |
+
|
273 |
+
Returns:
|
274 |
+
BaseModelOutputWithPooling: The output of the model.
|
275 |
+
"""
|
276 |
+
r"""
|
277 |
+
encoder_hidden_states (`torch.FloatTensor` of shape `(batch_size, sequence_length, hidden_size)`, *optional*):
|
278 |
+
Sequence of hidden-states at the output of the last layer of the encoder. Used in the
|
279 |
+
cross-attention if the model is configured as a decoder.
|
280 |
+
encoder_attention_mask (`torch.FloatTensor` of shape `(batch_size, sequence_length)`, *optional*):
|
281 |
+
Mask to avoid performing attention on the padding token indices of the encoder input.
|
282 |
+
This mask is used in the cross-attention if the model is configured as a decoder. Mask
|
283 |
+
values selected in `[0, 1]`:
|
284 |
+
|
285 |
+
- 1 for tokens that are **not masked**,
|
286 |
+
- 0 for tokens that are **masked**.
|
287 |
+
|
288 |
+
Note that this mask is inverted when it is passed to TransformerEngine, which expects a
|
289 |
+
boolean mask where 1s are masked and 0s are not masked.
|
290 |
+
"""
|
291 |
+
output_hidden_states = (
|
292 |
+
output_hidden_states if output_hidden_states is not None else self.config.output_hidden_states
|
293 |
+
)
|
294 |
+
|
295 |
+
if input_ids is not None and inputs_embeds is not None:
|
296 |
+
raise ValueError("You cannot specify both input_ids and inputs_embeds at the same time")
|
297 |
+
elif input_ids is not None:
|
298 |
+
self.warn_if_padding_and_no_attention_mask(input_ids, attention_mask)
|
299 |
+
input_shape = input_ids.size()
|
300 |
+
elif inputs_embeds is not None:
|
301 |
+
input_shape = inputs_embeds.size()[:-1]
|
302 |
+
else:
|
303 |
+
raise ValueError("You have to specify either input_ids or inputs_embeds")
|
304 |
+
|
305 |
+
batch_size, seq_length = input_shape
|
306 |
+
device = input_ids.device if input_ids is not None else inputs_embeds.device
|
307 |
+
|
308 |
+
if attention_mask is None:
|
309 |
+
attention_mask = torch.ones(((batch_size, seq_length)), device=device)
|
310 |
+
|
311 |
+
# We can provide a self-attention mask of dimensions [batch_size, from_seq_length, to_seq_length]
|
312 |
+
# ourselves in which case we just need to make it broadcastable to all heads.
|
313 |
+
extended_attention_mask: torch.Tensor = self.get_extended_attention_mask(attention_mask, input_shape)
|
314 |
+
|
315 |
+
# TE expects a boolean attention mask, where 1s are masked and 0s are not masked
|
316 |
+
extended_attention_mask = extended_attention_mask < -1
|
317 |
+
|
318 |
+
# Prepare head mask if needed
|
319 |
+
# 1.0 in head_mask indicate we keep the head
|
320 |
+
# attention_probs has shape bsz x n_heads x N x N
|
321 |
+
# input head_mask has shape [num_heads] or [num_hidden_layers x num_heads]
|
322 |
+
# and head_mask is converted to shape [num_hidden_layers x batch x num_heads x seq_length x seq_length]
|
323 |
+
head_mask = self.get_head_mask(head_mask, self.config.num_hidden_layers)
|
324 |
+
|
325 |
+
embedding_output = self.embeddings(
|
326 |
+
input_ids=input_ids,
|
327 |
+
position_ids=position_ids,
|
328 |
+
attention_mask=attention_mask,
|
329 |
+
inputs_embeds=inputs_embeds,
|
330 |
+
)
|
331 |
+
encoder_outputs = self.encoder(
|
332 |
+
embedding_output,
|
333 |
+
attention_mask=extended_attention_mask,
|
334 |
+
output_hidden_states=output_hidden_states,
|
335 |
+
)
|
336 |
+
sequence_output = encoder_outputs[0]
|
337 |
+
pooled_output = self.pooler(sequence_output) if self.pooler is not None else None
|
338 |
+
|
339 |
+
return BaseModelOutputWithPooling(
|
340 |
+
last_hidden_state=sequence_output,
|
341 |
+
pooler_output=pooled_output,
|
342 |
+
hidden_states=encoder_outputs.hidden_states,
|
343 |
+
)
|
344 |
+
|
345 |
+
|
346 |
+
class NVEsmForMaskedLM(NVEsmPreTrainedModel):
|
347 |
+
"""NVEsmForMaskedLM is a TransformerEngine-optimized ESM model for masked language modeling."""
|
348 |
+
|
349 |
+
_tied_weights_keys = ("lm_head.decoder.weight",)
|
350 |
+
|
351 |
+
def __init__(self, config: NVEsmConfig):
|
352 |
+
"""Initialize a NVEsmForMaskedLM.
|
353 |
+
|
354 |
+
Args:
|
355 |
+
config (NVEsmConfig): The configuration of the model.
|
356 |
+
"""
|
357 |
+
super().__init__(config)
|
358 |
+
|
359 |
+
if config.is_decoder:
|
360 |
+
logger.warning(
|
361 |
+
"If you want to use `EsmForMaskedLM` make sure `config.is_decoder=False` for "
|
362 |
+
"bi-directional self-attention."
|
363 |
+
)
|
364 |
+
|
365 |
+
self.esm = NVEsmModel(config, add_pooling_layer=False)
|
366 |
+
self.lm_head = NVEsmLMHead(config)
|
367 |
+
|
368 |
+
self.init_weights()
|
369 |
+
self.post_init()
|
370 |
+
|
371 |
+
def get_output_embeddings(self):
|
372 |
+
"""Get the output embeddings of the model."""
|
373 |
+
return self.lm_head.decoder
|
374 |
+
|
375 |
+
def set_output_embeddings(self, new_embeddings):
|
376 |
+
"""Set the output embeddings of the model."""
|
377 |
+
self.lm_head.decoder = new_embeddings
|
378 |
+
|
379 |
+
def forward(
|
380 |
+
self,
|
381 |
+
input_ids: Optional[torch.LongTensor] = None,
|
382 |
+
attention_mask: Optional[torch.Tensor] = None,
|
383 |
+
position_ids: Optional[torch.LongTensor] = None,
|
384 |
+
inputs_embeds: Optional[torch.FloatTensor] = None,
|
385 |
+
labels: Optional[torch.LongTensor] = None,
|
386 |
+
output_hidden_states: Optional[bool] = None,
|
387 |
+
) -> Union[Tuple, MaskedLMOutput]:
|
388 |
+
"""Forward pass of the NVEsmForMaskedLM.
|
389 |
+
|
390 |
+
Args:
|
391 |
+
input_ids (torch.LongTensor): The input ids.
|
392 |
+
attention_mask (torch.Tensor): The attention mask.
|
393 |
+
position_ids (torch.LongTensor): The position ids.
|
394 |
+
inputs_embeds (torch.FloatTensor): The input embeddings.
|
395 |
+
labels (torch.LongTensor): The labels.
|
396 |
+
output_hidden_states (bool): Whether to output the hidden states.
|
397 |
+
|
398 |
+
Returns:
|
399 |
+
MaskedLMOutput: The output of the model.
|
400 |
+
"""
|
401 |
+
r"""
|
402 |
+
labels (`torch.LongTensor` of shape `(batch_size, sequence_length)`, *optional*):
|
403 |
+
Labels for computing the masked language modeling loss. Indices should be in `[-100, 0, ...,
|
404 |
+
config.vocab_size]` (see `input_ids` docstring) Tokens with indices set to `-100` are ignored (masked), the
|
405 |
+
loss is only computed for the tokens with labels in `[0, ..., config.vocab_size]`
|
406 |
+
kwargs (`Dict[str, any]`, *optional*, defaults to `{}`):
|
407 |
+
Used to hide legacy arguments that have been deprecated.
|
408 |
+
"""
|
409 |
+
outputs = self.esm(
|
410 |
+
input_ids,
|
411 |
+
attention_mask=attention_mask,
|
412 |
+
position_ids=position_ids,
|
413 |
+
inputs_embeds=inputs_embeds,
|
414 |
+
output_hidden_states=output_hidden_states,
|
415 |
+
)
|
416 |
+
sequence_output = outputs[0]
|
417 |
+
prediction_scores = self.lm_head(sequence_output)
|
418 |
+
|
419 |
+
masked_lm_loss = None
|
420 |
+
if labels is not None:
|
421 |
+
loss_fct = CrossEntropyLoss()
|
422 |
+
|
423 |
+
labels = labels.to(prediction_scores.device)
|
424 |
+
masked_lm_loss = loss_fct(prediction_scores.view(-1, self.config.vocab_size), labels.view(-1))
|
425 |
+
|
426 |
+
return MaskedLMOutput(
|
427 |
+
loss=masked_lm_loss,
|
428 |
+
logits=prediction_scores,
|
429 |
+
hidden_states=outputs.hidden_states,
|
430 |
+
)
|
431 |
+
|
432 |
+
def predict_contacts(self, tokens: torch.Tensor, attention_mask: torch.Tensor):
|
433 |
+
"""Predict the contacts of the model.
|
434 |
+
|
435 |
+
Args:
|
436 |
+
tokens (torch.Tensor): The tokens.
|
437 |
+
attention_mask (torch.Tensor): The attention mask.
|
438 |
+
|
439 |
+
Returns:
|
440 |
+
torch.Tensor: The predicted contacts.
|
441 |
+
"""
|
442 |
+
return self.esm.predict_contacts(tokens, attention_mask=attention_mask)
|
443 |
+
|
444 |
+
|
445 |
+
class NVEsmLMHead(nn.Module):
|
446 |
+
"""ESM Head for masked language modeling using TransformerEngine."""
|
447 |
+
|
448 |
+
def __init__(self, config: NVEsmConfig):
|
449 |
+
"""Initialize a NVEsmLMHead.
|
450 |
+
|
451 |
+
Args:
|
452 |
+
config (NVEsmConfig): The configuration of the model.
|
453 |
+
"""
|
454 |
+
super().__init__()
|
455 |
+
self.dense = transformer_engine.pytorch.Linear(config.hidden_size, config.hidden_size)
|
456 |
+
|
457 |
+
self.decoder = transformer_engine.pytorch.LayerNormLinear(
|
458 |
+
config.hidden_size,
|
459 |
+
config.vocab_size,
|
460 |
+
bias=True,
|
461 |
+
eps=config.layer_norm_eps,
|
462 |
+
)
|
463 |
+
|
464 |
+
def forward(self, features, **kwargs):
|
465 |
+
"""Forward pass of the NVEsmLMHead.
|
466 |
+
|
467 |
+
Args:
|
468 |
+
features (torch.Tensor): The features.
|
469 |
+
**kwargs: Additional arguments.
|
470 |
+
"""
|
471 |
+
x = self.dense(features)
|
472 |
+
x = torch.nn.functional.gelu(x)
|
473 |
+
x = self.decoder(x)
|
474 |
+
return x
|
model.safetensors
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:48728d06bb9ec5f5edb532c9faa27775af2aad0a50ca9e05f715d842dea33063
|
3 |
+
size 592618665
|
special_tokens_map.json
ADDED
@@ -0,0 +1,7 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
{
|
2 |
+
"cls_token": "<cls>",
|
3 |
+
"eos_token": "<eos>",
|
4 |
+
"mask_token": "<mask>",
|
5 |
+
"pad_token": "<pad>",
|
6 |
+
"unk_token": "<unk>"
|
7 |
+
}
|
tokenizer_config.json
ADDED
@@ -0,0 +1,53 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
{
|
2 |
+
"added_tokens_decoder": {
|
3 |
+
"0": {
|
4 |
+
"content": "<cls>",
|
5 |
+
"lstrip": false,
|
6 |
+
"normalized": false,
|
7 |
+
"rstrip": false,
|
8 |
+
"single_word": false,
|
9 |
+
"special": true
|
10 |
+
},
|
11 |
+
"1": {
|
12 |
+
"content": "<pad>",
|
13 |
+
"lstrip": false,
|
14 |
+
"normalized": false,
|
15 |
+
"rstrip": false,
|
16 |
+
"single_word": false,
|
17 |
+
"special": true
|
18 |
+
},
|
19 |
+
"2": {
|
20 |
+
"content": "<eos>",
|
21 |
+
"lstrip": false,
|
22 |
+
"normalized": false,
|
23 |
+
"rstrip": false,
|
24 |
+
"single_word": false,
|
25 |
+
"special": true
|
26 |
+
},
|
27 |
+
"3": {
|
28 |
+
"content": "<unk>",
|
29 |
+
"lstrip": false,
|
30 |
+
"normalized": false,
|
31 |
+
"rstrip": false,
|
32 |
+
"single_word": false,
|
33 |
+
"special": true
|
34 |
+
},
|
35 |
+
"32": {
|
36 |
+
"content": "<mask>",
|
37 |
+
"lstrip": false,
|
38 |
+
"normalized": false,
|
39 |
+
"rstrip": false,
|
40 |
+
"single_word": false,
|
41 |
+
"special": true
|
42 |
+
}
|
43 |
+
},
|
44 |
+
"clean_up_tokenization_spaces": false,
|
45 |
+
"cls_token": "<cls>",
|
46 |
+
"eos_token": "<eos>",
|
47 |
+
"extra_special_tokens": {},
|
48 |
+
"mask_token": "<mask>",
|
49 |
+
"model_max_length": 1000000000000000019884624838656,
|
50 |
+
"pad_token": "<pad>",
|
51 |
+
"tokenizer_class": "EsmTokenizer",
|
52 |
+
"unk_token": "<unk>"
|
53 |
+
}
|
vocab.txt
ADDED
@@ -0,0 +1,33 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
<cls>
|
2 |
+
<pad>
|
3 |
+
<eos>
|
4 |
+
<unk>
|
5 |
+
L
|
6 |
+
A
|
7 |
+
G
|
8 |
+
V
|
9 |
+
S
|
10 |
+
E
|
11 |
+
R
|
12 |
+
T
|
13 |
+
I
|
14 |
+
D
|
15 |
+
P
|
16 |
+
K
|
17 |
+
Q
|
18 |
+
N
|
19 |
+
F
|
20 |
+
Y
|
21 |
+
M
|
22 |
+
H
|
23 |
+
W
|
24 |
+
C
|
25 |
+
X
|
26 |
+
B
|
27 |
+
U
|
28 |
+
Z
|
29 |
+
O
|
30 |
+
.
|
31 |
+
-
|
32 |
+
<null_1>
|
33 |
+
<mask>
|