Instructions to use entropy/roberta_zinc_enamine_decomposer with libraries, inference providers, notebooks, and local apps. Follow these links to get started.
- Libraries
- Transformers
How to use entropy/roberta_zinc_enamine_decomposer with Transformers:
# Use a pipeline as a high-level helper from transformers import pipeline pipe = pipeline("feature-extraction", model="entropy/roberta_zinc_enamine_decomposer", trust_remote_code=True)# Load model directly from transformers import AutoModel model = AutoModel.from_pretrained("entropy/roberta_zinc_enamine_decomposer", trust_remote_code=True, dtype="auto") - Notebooks
- Google Colab
- Kaggle
Upload model
Browse files- README.md +199 -0
- config.json +46 -0
- configuration_decomposer.py +67 -0
- model.safetensors +3 -0
- modeling_decomposer.py +388 -0
README.md
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---
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library_name: transformers
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tags: []
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---
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# Model Card for Model ID
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<!-- Provide a quick summary of what the model is/does. -->
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## Model Details
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### Model Description
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<!-- Provide a longer summary of what this model is. -->
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This is the model card of a π€ transformers model that has been pushed on the Hub. This model card has been automatically generated.
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- **Developed by:** [More Information Needed]
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- **Funded by [optional]:** [More Information Needed]
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- **Shared by [optional]:** [More Information Needed]
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- **Model type:** [More Information Needed]
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- **Language(s) (NLP):** [More Information Needed]
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- **License:** [More Information Needed]
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- **Finetuned from model [optional]:** [More Information Needed]
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### Model Sources [optional]
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<!-- Provide the basic links for the model. -->
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- **Repository:** [More Information Needed]
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- **Paper [optional]:** [More Information Needed]
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- **Demo [optional]:** [More Information Needed]
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## Uses
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<!-- Address questions around how the model is intended to be used, including the foreseeable users of the model and those affected by the model. -->
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### Direct Use
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<!-- This section is for the model use without fine-tuning or plugging into a larger ecosystem/app. -->
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[More Information Needed]
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### Downstream Use [optional]
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<!-- This section is for the model use when fine-tuned for a task, or when plugged into a larger ecosystem/app -->
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[More Information Needed]
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### Out-of-Scope Use
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<!-- This section addresses misuse, malicious use, and uses that the model will not work well for. -->
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[More Information Needed]
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## Bias, Risks, and Limitations
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<!-- This section is meant to convey both technical and sociotechnical limitations. -->
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[More Information Needed]
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### Recommendations
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| 65 |
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<!-- This section is meant to convey recommendations with respect to the bias, risk, and technical limitations. -->
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Users (both direct and downstream) should be made aware of the risks, biases and limitations of the model. More information needed for further recommendations.
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## How to Get Started with the Model
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Use the code below to get started with the model.
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[More Information Needed]
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## Training Details
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### Training Data
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<!-- This should link to a Dataset Card, perhaps with a short stub of information on what the training data is all about as well as documentation related to data pre-processing or additional filtering. -->
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[More Information Needed]
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### Training Procedure
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<!-- This relates heavily to the Technical Specifications. Content here should link to that section when it is relevant to the training procedure. -->
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#### Preprocessing [optional]
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[More Information Needed]
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#### Training Hyperparameters
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- **Training regime:** [More Information Needed] <!--fp32, fp16 mixed precision, bf16 mixed precision, bf16 non-mixed precision, fp16 non-mixed precision, fp8 mixed precision -->
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#### Speeds, Sizes, Times [optional]
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<!-- This section provides information about throughput, start/end time, checkpoint size if relevant, etc. -->
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[More Information Needed]
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## Evaluation
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<!-- This section describes the evaluation protocols and provides the results. -->
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### Testing Data, Factors & Metrics
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#### Testing Data
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<!-- This should link to a Dataset Card if possible. -->
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[More Information Needed]
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#### Factors
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<!-- These are the things the evaluation is disaggregating by, e.g., subpopulations or domains. -->
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[More Information Needed]
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#### Metrics
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<!-- These are the evaluation metrics being used, ideally with a description of why. -->
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[More Information Needed]
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### Results
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[More Information Needed]
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#### Summary
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## Model Examination [optional]
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<!-- Relevant interpretability work for the model goes here -->
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[More Information Needed]
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## Environmental Impact
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<!-- Total emissions (in grams of CO2eq) and additional considerations, such as electricity usage, go here. Edit the suggested text below accordingly -->
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Carbon emissions can be estimated using the [Machine Learning Impact calculator](https://mlco2.github.io/impact#compute) presented in [Lacoste et al. (2019)](https://arxiv.org/abs/1910.09700).
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- **Hardware Type:** [More Information Needed]
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- **Hours used:** [More Information Needed]
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- **Cloud Provider:** [More Information Needed]
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- **Compute Region:** [More Information Needed]
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- **Carbon Emitted:** [More Information Needed]
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## Technical Specifications [optional]
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### Model Architecture and Objective
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[More Information Needed]
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### Compute Infrastructure
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[More Information Needed]
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#### Hardware
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[More Information Needed]
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#### Software
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[More Information Needed]
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## Citation [optional]
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<!-- If there is a paper or blog post introducing the model, the APA and Bibtex information for that should go in this section. -->
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**BibTeX:**
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[More Information Needed]
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**APA:**
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[More Information Needed]
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## Glossary [optional]
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<!-- If relevant, include terms and calculations in this section that can help readers understand the model or model card. -->
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[More Information Needed]
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## More Information [optional]
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[More Information Needed]
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## Model Card Authors [optional]
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[More Information Needed]
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## Model Card Contact
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[More Information Needed]
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config.json
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{
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"architectures": [
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"DecomposerModel"
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],
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"auto_map": {
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"AutoConfig": "configuration_decomposer.DecomposerConfig",
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"AutoModel": "modeling_decomposer.DecomposerModel"
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},
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"comp_sizes": [
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768,
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512,
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256,
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128,
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64,
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32
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],
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"corr_k_vals": [
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10,
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100
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],
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"corr_loss_type": "pearson",
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"corr_weight": 1.0,
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"cosine_weight": 1.0,
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"dropout": 0.1,
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"input_size": 768,
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"layer_norm_eps": 1e-12,
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"model_type": "embedding_decomposer",
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"mse_weight": 0.0,
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"n_comp_layers": 4,
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"n_head_layers": 1,
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"n_output": 2,
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"n_refs_batch": 3072,
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"n_refs_total": 0,
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"n_shared_layers": 8,
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"output_sizes": [
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768,
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512,
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256,
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128,
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64,
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32
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],
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"shared_dim": 1024,
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"torch_dtype": "float32",
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"transformers_version": "4.51.3"
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}
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configuration_decomposer.py
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from typing import List, Optional
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from transformers import PretrainedConfig
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class DecomposerConfig(PretrainedConfig):
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"""
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Config for the embedding-decomposition model.
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Args:
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input_size (int): input embedding size
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comp_sizes (List[int]): compressed embedding sizes
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output_sizes (List[int]): desired output dims (for the two blocks).
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shared_dim (int): common hidden size after input projection.
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n_shared_layers (int): how many FeedForwardLayers in shared trunk.
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dropout (float): dropout prob in *every* non-final layer.
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layer_norm_eps (float|None): epsilon for LayerNorm (None β no LN).
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n_output (int): number of output embeddings.
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n_refs_batch (int): number of reference embeddings to sample per batch
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n_refs_total (int): number of reference embeddings total - set to 0 to skip creating embeddings
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cosine_weight (float): weight of 1-1 cosine similarity loss
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mse_weight (float): weight of 1-1 mse loss
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corr_weight (float): pairwise correlation loss weight
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ref_corr (bool): compute self-to-reference loss
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corr_loss_type (str): correlation loss type - "pearson" or "mse"
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corr_k_vals (List[int]): k-vals for weighting correlation loss
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"""
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| 27 |
+
model_type = "embedding_decomposer"
|
| 28 |
+
|
| 29 |
+
def __init__(
|
| 30 |
+
self,
|
| 31 |
+
input_size: int = 768,
|
| 32 |
+
comp_sizes: List[int] = (768, 512, 256, 128, 64, 32),
|
| 33 |
+
output_sizes: List[int] = (768, 512, 256, 128, 64, 32),
|
| 34 |
+
n_comp_layers: int = 4,
|
| 35 |
+
shared_dim: int = 1024,
|
| 36 |
+
n_shared_layers: int = 8,
|
| 37 |
+
n_head_layers: int = 1,
|
| 38 |
+
dropout: float = 0.1,
|
| 39 |
+
layer_norm_eps: Optional[float] = 1e-12,
|
| 40 |
+
n_output: int = 2,
|
| 41 |
+
n_refs_batch: int = 128,
|
| 42 |
+
n_refs_total: int = 2000,
|
| 43 |
+
cosine_weight: float = 1.0,
|
| 44 |
+
mse_weight: float = 1.0,
|
| 45 |
+
corr_weight: float = 1.0,
|
| 46 |
+
corr_loss_type: str = "pearson", # "pearson" or "mse"
|
| 47 |
+
corr_k_vals: List[int] = [10, 100],
|
| 48 |
+
**kwargs,
|
| 49 |
+
):
|
| 50 |
+
self.input_size = input_size
|
| 51 |
+
self.comp_sizes = list(comp_sizes)
|
| 52 |
+
self.output_sizes = list(output_sizes)
|
| 53 |
+
self.n_comp_layers = n_comp_layers
|
| 54 |
+
self.shared_dim = shared_dim
|
| 55 |
+
self.n_shared_layers = n_shared_layers
|
| 56 |
+
self.n_head_layers = n_head_layers
|
| 57 |
+
self.dropout = dropout
|
| 58 |
+
self.layer_norm_eps = layer_norm_eps
|
| 59 |
+
self.n_output = n_output
|
| 60 |
+
self.n_refs_batch = n_refs_batch
|
| 61 |
+
self.n_refs_total = n_refs_total
|
| 62 |
+
self.cosine_weight = cosine_weight
|
| 63 |
+
self.mse_weight = mse_weight
|
| 64 |
+
self.corr_weight = corr_weight
|
| 65 |
+
self.corr_loss_type = corr_loss_type
|
| 66 |
+
self.corr_k_vals = corr_k_vals
|
| 67 |
+
super().__init__(**kwargs)
|
model.safetensors
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:4fa2d69d2ea6349ff666b7418c088f3b0a394cc772d956b1771df3dca2a42e52
|
| 3 |
+
size 291771256
|
modeling_decomposer.py
ADDED
|
@@ -0,0 +1,388 @@
|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
from __future__ import annotations
|
| 2 |
+
from dataclasses import dataclass
|
| 3 |
+
from typing import Dict, List, Optional
|
| 4 |
+
|
| 5 |
+
import torch
|
| 6 |
+
import torch.nn as nn
|
| 7 |
+
import torch.nn.functional as F
|
| 8 |
+
from transformers import PreTrainedModel
|
| 9 |
+
from transformers.utils import ModelOutput
|
| 10 |
+
|
| 11 |
+
from .configuration_decomposer import DecomposerConfig
|
| 12 |
+
|
| 13 |
+
def pairwise_cosine(x: torch.Tensor) -> torch.Tensor:
|
| 14 |
+
"""
|
| 15 |
+
x : [B,d] or [N,B,d]
|
| 16 |
+
returns a square similarity matrix:
|
| 17 |
+
[B,B] or [N,B,B]
|
| 18 |
+
"""
|
| 19 |
+
x = F.normalize(x, p=2, dim=-1)
|
| 20 |
+
return torch.matmul(x, x.transpose(-1, -2))
|
| 21 |
+
|
| 22 |
+
def cross_cosine(a: torch.Tensor, b: torch.Tensor) -> torch.Tensor:
|
| 23 |
+
"""
|
| 24 |
+
a : [M,d] or [N,M,d]
|
| 25 |
+
b : [K,d] (reference set - no extra axis)
|
| 26 |
+
returns:
|
| 27 |
+
[M,K] or [N,M,K]
|
| 28 |
+
"""
|
| 29 |
+
a_n = F.normalize(a, 2, -1)
|
| 30 |
+
b_n = F.normalize(b, 2, -1)
|
| 31 |
+
|
| 32 |
+
if a.ndim == 2: # [M,d]
|
| 33 |
+
return a_n @ b_n.T # [M,K]
|
| 34 |
+
|
| 35 |
+
if a.ndim == 3: # [N,M,d]
|
| 36 |
+
return torch.einsum("n m d , k d -> n m k", a_n, b_n) # [N,M,K]
|
| 37 |
+
|
| 38 |
+
raise ValueError("cross_cosine: unexpected tensor rank.")
|
| 39 |
+
|
| 40 |
+
def _drop_diag(M: torch.Tensor) -> torch.Tensor:
|
| 41 |
+
"""
|
| 42 |
+
Remove the main diagonal per similarity matrix.
|
| 43 |
+
works for 2-D [B,B] or 3-D [N,B,B] tensors.
|
| 44 |
+
"""
|
| 45 |
+
if M.ndim == 2:
|
| 46 |
+
n = M.size(0)
|
| 47 |
+
return M.masked_select(~torch.eye(n, dtype=torch.bool, device=M.device)
|
| 48 |
+
).view(n, n - 1)
|
| 49 |
+
|
| 50 |
+
if M.ndim == 3:
|
| 51 |
+
n = M.size(1)
|
| 52 |
+
mask = torch.eye(n, dtype=torch.bool, device=M.device).unsqueeze(0) # [1,B,B]
|
| 53 |
+
return M.masked_select(~mask).view(M.size(0), n, n - 1)
|
| 54 |
+
|
| 55 |
+
raise ValueError("_drop_diag expects 2- or 3-D tensor")
|
| 56 |
+
|
| 57 |
+
|
| 58 |
+
def rowwise_pearson(ref: torch.Tensor,
|
| 59 |
+
pred: torch.Tensor,
|
| 60 |
+
*,
|
| 61 |
+
rm_diag: bool = True) -> torch.Tensor:
|
| 62 |
+
"""
|
| 63 |
+
Pearson row-by-row; supports 2-D or 3-D inputs with identical shape.
|
| 64 |
+
returns mean correlation error (0 β perfect).
|
| 65 |
+
"""
|
| 66 |
+
if rm_diag:
|
| 67 |
+
ref = _drop_diag(ref)
|
| 68 |
+
pred = _drop_diag(pred)
|
| 69 |
+
|
| 70 |
+
ref_z = F.normalize(ref - ref.mean(-1, keepdim=True), p=2, dim=-1)
|
| 71 |
+
pred_z = F.normalize(pred - pred.mean(-1, keepdim=True), p=2, dim=-1)
|
| 72 |
+
loss = 1 - (ref_z * pred_z).sum(-1).mean(-1)
|
| 73 |
+
if loss.ndim==0:
|
| 74 |
+
loss = loss.unsqueeze(0)
|
| 75 |
+
return loss
|
| 76 |
+
|
| 77 |
+
def similarity_mse(ref: torch.Tensor,
|
| 78 |
+
pred: torch.Tensor,
|
| 79 |
+
*,
|
| 80 |
+
rm_diag: bool = True) -> torch.Tensor:
|
| 81 |
+
if rm_diag:
|
| 82 |
+
ref, pred = _drop_diag(ref), _drop_diag(pred)
|
| 83 |
+
|
| 84 |
+
if pred.ndim==2:
|
| 85 |
+
loss = F.mse_loss(pred, ref).mean().unsqueeze(0)
|
| 86 |
+
elif pred.ndim==3:
|
| 87 |
+
loss = F.mse_loss(pred,
|
| 88 |
+
ref.expand_as(pred),
|
| 89 |
+
reduction="none"
|
| 90 |
+
).reshape(pred.size(0), -1).mean(-1)
|
| 91 |
+
|
| 92 |
+
return loss
|
| 93 |
+
|
| 94 |
+
|
| 95 |
+
def sim_loss(pred: torch.Tensor, # [N,B,d] or [B,d]
|
| 96 |
+
targ: torch.Tensor, # [B,d] (ground truth)
|
| 97 |
+
ref: Optional[torch.Tensor],
|
| 98 |
+
k_vals: Optional[List[int]],
|
| 99 |
+
loss_type: str = "pearson") -> torch.Tensor:
|
| 100 |
+
"""
|
| 101 |
+
Returns stacked tensor of losses:
|
| 102 |
+
len = 1 + len(k_vals)
|
| 103 |
+
If `ref` is given we compute cross-similarities predβref / targβref,
|
| 104 |
+
otherwise self-similarities predβpred / targβtarg.
|
| 105 |
+
"""
|
| 106 |
+
|
| 107 |
+
loss_fn = rowwise_pearson if loss_type == "pearson" else similarity_mse
|
| 108 |
+
|
| 109 |
+
if ref is None: # self-sim
|
| 110 |
+
p_sim, t_sim = pairwise_cosine(pred), pairwise_cosine(targ)
|
| 111 |
+
rm_diag = True
|
| 112 |
+
else: # cross-sim vs fixed reference
|
| 113 |
+
p_sim, t_sim = cross_cosine(pred, ref), cross_cosine(targ, ref)
|
| 114 |
+
rm_diag = False
|
| 115 |
+
|
| 116 |
+
losses = [loss_fn(t_sim, p_sim, rm_diag=rm_diag)]
|
| 117 |
+
|
| 118 |
+
if k_vals:
|
| 119 |
+
# ranks based on target sims (works for 2- or 3-D)
|
| 120 |
+
ranks = t_sim.argsort(-1, descending=True)
|
| 121 |
+
start = 1 if rm_diag else 0
|
| 122 |
+
for k in k_vals:
|
| 123 |
+
idx = ranks[..., start:start + k]
|
| 124 |
+
t_k = torch.gather(t_sim, -1, idx)
|
| 125 |
+
if p_sim.ndim==2:
|
| 126 |
+
p_k = torch.gather(p_sim, -1, idx)
|
| 127 |
+
elif p_sim.ndim==3:
|
| 128 |
+
p_k = torch.gather(p_sim, -1, idx.repeat(p_sim.size(0), 1, 1))
|
| 129 |
+
losses.append(loss_fn(t_k, p_k, rm_diag=False))
|
| 130 |
+
|
| 131 |
+
return torch.stack(losses, 1) # shape [n_losses]
|
| 132 |
+
|
| 133 |
+
|
| 134 |
+
# βββββββββββββββββββββββββββββββ building blocks ββββββββββββββββββββββββββββββ
|
| 135 |
+
class FeedForward(nn.Module):
|
| 136 |
+
def __init__(self, d_in: int, d_out: int):
|
| 137 |
+
super().__init__()
|
| 138 |
+
self.fc1 = nn.Linear(d_in, d_out * 2)
|
| 139 |
+
self.fc2 = nn.Linear(d_out, d_out)
|
| 140 |
+
|
| 141 |
+
def forward(self, x: torch.Tensor) -> torch.Tensor:
|
| 142 |
+
x1, x2 = self.fc1(x).chunk(2, -1)
|
| 143 |
+
return self.fc2(F.silu(x1) * x2)
|
| 144 |
+
|
| 145 |
+
|
| 146 |
+
class FeedForwardLayer(nn.Module):
|
| 147 |
+
def __init__(self,
|
| 148 |
+
d_in: int,
|
| 149 |
+
d_out: int,
|
| 150 |
+
*,
|
| 151 |
+
dropout: float = .1,
|
| 152 |
+
ln_eps: Optional[float] = 1e-12):
|
| 153 |
+
super().__init__()
|
| 154 |
+
self.ff = FeedForward(d_in, d_out)
|
| 155 |
+
self.skip = nn.Linear(d_in, d_out) if d_in != d_out else nn.Identity()
|
| 156 |
+
self.drop = nn.Dropout(dropout)
|
| 157 |
+
self.norm = nn.LayerNorm(d_out, eps=ln_eps) if ln_eps else nn.Identity()
|
| 158 |
+
|
| 159 |
+
def forward(self, x: torch.Tensor) -> torch.Tensor:
|
| 160 |
+
return self.norm(self.ff(self.drop(x)) + self.skip(x))
|
| 161 |
+
|
| 162 |
+
class OutputLinear(nn.Module):
|
| 163 |
+
def __init__(self,
|
| 164 |
+
input_size: int,
|
| 165 |
+
n_head_layers: int,
|
| 166 |
+
n_output: int,
|
| 167 |
+
output_sizes: List[int],
|
| 168 |
+
dropout: float=0.1,
|
| 169 |
+
ln_eps: Optional[float] = 1e-12):
|
| 170 |
+
super().__init__()
|
| 171 |
+
self.n_output = n_output
|
| 172 |
+
ff_layers = [FeedForwardLayer(input_size, input_size, dropout=dropout,
|
| 173 |
+
ln_eps=None if i==n_head_layers-1 else ln_eps)
|
| 174 |
+
for i in range(n_head_layers)]
|
| 175 |
+
self.ff = nn.Sequential(*ff_layers)
|
| 176 |
+
self.layers = nn.ModuleDict({str(d): nn.Linear(input_size, d*n_output)
|
| 177 |
+
for d in output_sizes})
|
| 178 |
+
|
| 179 |
+
def forward(self, inputs: torch.Tensor, sizes: List[int]):
|
| 180 |
+
inputs = self.ff(inputs)
|
| 181 |
+
weights = torch.cat([self.layers[str(i)].weight for i in sizes])
|
| 182 |
+
biases = torch.cat([self.layers[str(i)].bias for i in sizes])
|
| 183 |
+
outputs = F.linear(inputs, weights, biases)
|
| 184 |
+
output_dict = {}
|
| 185 |
+
current = 0
|
| 186 |
+
|
| 187 |
+
slice_sizes = [d*self.n_output for d in sizes]
|
| 188 |
+
for size in slice_sizes:
|
| 189 |
+
p = outputs[:, :, current:current+size]
|
| 190 |
+
p = p.view(p.size(0), p.size(1), self.n_output, size//self.n_output)
|
| 191 |
+
output_dict[size//self.n_output] = p
|
| 192 |
+
current += size
|
| 193 |
+
return output_dict
|
| 194 |
+
|
| 195 |
+
def get_compression_heads(d_in, comp_sizes, n_layers, add_input_identity=False):
|
| 196 |
+
compression_heads = nn.ModuleDict({})
|
| 197 |
+
for d in comp_sizes:
|
| 198 |
+
enc_layers = []
|
| 199 |
+
for i in range(n_layers):
|
| 200 |
+
last = i == n_layers - 1
|
| 201 |
+
enc_layers.append(
|
| 202 |
+
FeedForwardLayer(
|
| 203 |
+
d_in,
|
| 204 |
+
d if last else d_in,
|
| 205 |
+
dropout=0.0,
|
| 206 |
+
ln_eps=None if last else 1e-12,
|
| 207 |
+
)
|
| 208 |
+
)
|
| 209 |
+
compression_heads[str(d)] = nn.Sequential(*enc_layers)
|
| 210 |
+
if add_input_identity:
|
| 211 |
+
compression_heads[str(d_in)] = nn.Identity()
|
| 212 |
+
|
| 213 |
+
return compression_heads
|
| 214 |
+
|
| 215 |
+
# βββββββββββββββββββββββββββββ output dataclass βββββββββββββββββββββββββββββββ
|
| 216 |
+
@dataclass
|
| 217 |
+
class DecomposerOutput(ModelOutput):
|
| 218 |
+
loss: torch.FloatTensor
|
| 219 |
+
loss_terms: Optional[Dict[str, torch.Tensor]] = None
|
| 220 |
+
decomp: Optional[Dict[int, torch.FloatTensor]] = None # {size:[B,2,size]}
|
| 221 |
+
ref_idxs: Optional[torch.LongTensor] = None
|
| 222 |
+
|
| 223 |
+
|
| 224 |
+
# ββββββββββββββββββββββββββββββββ main model ββββββββββββββββββββββββββββββββββ
|
| 225 |
+
class DecomposerModel(PreTrainedModel):
|
| 226 |
+
"""Maps an embedding to *n_output* building-block embeddings for every
|
| 227 |
+
requested `output_size`. All loops are left intact for clarity."""
|
| 228 |
+
config_class = DecomposerConfig
|
| 229 |
+
|
| 230 |
+
# ---------------------------------------------------------------- init
|
| 231 |
+
def __init__(self, config: DecomposerConfig):
|
| 232 |
+
super().__init__(config)
|
| 233 |
+
|
| 234 |
+
# compression heads to avoid needing to save all embedding sizes for training
|
| 235 |
+
self.compression_heads = get_compression_heads(config.input_size,
|
| 236 |
+
config.comp_sizes,
|
| 237 |
+
config.n_comp_layers,
|
| 238 |
+
add_input_identity=True)
|
| 239 |
+
# input β shared_dim
|
| 240 |
+
self.in_proj = nn.ModuleDict({
|
| 241 |
+
str(d): FeedForwardLayer(d, config.shared_dim,
|
| 242 |
+
dropout=config.dropout,
|
| 243 |
+
ln_eps=config.layer_norm_eps)
|
| 244 |
+
for d in config.comp_sizes
|
| 245 |
+
})
|
| 246 |
+
|
| 247 |
+
# shared trunk
|
| 248 |
+
blk = lambda: FeedForwardLayer(config.shared_dim,
|
| 249 |
+
config.shared_dim,
|
| 250 |
+
dropout=config.dropout,
|
| 251 |
+
ln_eps=config.layer_norm_eps)
|
| 252 |
+
self.trunk = nn.Sequential(*[blk() for _ in range(config.n_shared_layers)])
|
| 253 |
+
|
| 254 |
+
# shared_dim β each output size Γ n_output
|
| 255 |
+
self.out_proj = OutputLinear(self.config.shared_dim,
|
| 256 |
+
self.config.n_head_layers,
|
| 257 |
+
config.n_output,
|
| 258 |
+
config.output_sizes,
|
| 259 |
+
config.dropout,
|
| 260 |
+
config.layer_norm_eps)
|
| 261 |
+
|
| 262 |
+
# reference embeddings (optional corr-loss)
|
| 263 |
+
self.ref_emb = nn.ModuleDict({
|
| 264 |
+
str(d): nn.Embedding(config.n_refs_total, d)
|
| 265 |
+
for d in config.output_sizes if config.n_refs_total
|
| 266 |
+
})
|
| 267 |
+
|
| 268 |
+
self.post_init()
|
| 269 |
+
|
| 270 |
+
# ---------------------------------------------------------------- forward
|
| 271 |
+
def compress(self,
|
| 272 |
+
inputs: torch.Tensor, # {size: [B,size]}
|
| 273 |
+
comp_sizes: List[int]):
|
| 274 |
+
compressed = {d: self.compression_heads[str(d)](inputs) for d in comp_sizes}
|
| 275 |
+
return compressed
|
| 276 |
+
|
| 277 |
+
def decompose(self,
|
| 278 |
+
inputs: Dict[int, torch.Tensor], # {size: [B,size]}
|
| 279 |
+
output_sizes: List[int]):
|
| 280 |
+
hiddens = []
|
| 281 |
+
for input_size in self.config.comp_sizes:
|
| 282 |
+
if input_size not in inputs:
|
| 283 |
+
continue
|
| 284 |
+
|
| 285 |
+
h = self.in_proj[str(input_size)](inputs[input_size]) # [B,shared_dim]
|
| 286 |
+
hiddens.append(h)
|
| 287 |
+
|
| 288 |
+
hiddens = torch.stack(hiddens, dim=0) # [n_sizes, B, shared_dim]
|
| 289 |
+
hiddens = self.trunk(hiddens)
|
| 290 |
+
|
| 291 |
+
preds = self.out_proj(hiddens, output_sizes) # {size: [n_sizes, B, n_output, size]}
|
| 292 |
+
return preds
|
| 293 |
+
|
| 294 |
+
def load_targets(self,
|
| 295 |
+
bb1_ids: torch.LongTensor, # [B,]
|
| 296 |
+
bb2_ids: torch.LongTensor): # [B,]
|
| 297 |
+
targets = {}
|
| 298 |
+
for size in self.config.output_sizes:
|
| 299 |
+
embedding = self.ref_emb[str(size)]
|
| 300 |
+
targets[size] = torch.stack([embedding(bb1_ids), embedding(bb2_ids)], dim=1)
|
| 301 |
+
return targets
|
| 302 |
+
|
| 303 |
+
def compute_loss(self,
|
| 304 |
+
inputs: Dict[int, torch.Tensor],
|
| 305 |
+
preds: Dict[int, torch.Tensor],
|
| 306 |
+
targets: Dict[int, torch.Tensor],
|
| 307 |
+
ref_idxs: Optional[torch.LongTensor]=None,):
|
| 308 |
+
device = next(iter(preds.values())).device
|
| 309 |
+
loss_terms: Dict[str, torch.Tensor] = {}
|
| 310 |
+
loss_total = torch.zeros((), device=device)
|
| 311 |
+
cfg = self.config
|
| 312 |
+
for out_size in cfg.output_sizes:
|
| 313 |
+
p = preds[out_size]
|
| 314 |
+
t = targets[out_size] # [B, n_out, d]
|
| 315 |
+
|
| 316 |
+
# 1) cosine to target ------------------------------------
|
| 317 |
+
if cfg.cosine_weight>0:
|
| 318 |
+
cos = 1 - F.cosine_similarity(p, t, dim=-1).view(p.size(0), -1).mean(-1)
|
| 319 |
+
loss_total += cfg.cosine_weight * cos.sum()
|
| 320 |
+
for i, in_size in enumerate(cfg.comp_sizes):
|
| 321 |
+
loss_terms[f"{in_size}->{out_size}_cos"] = cos[i]
|
| 322 |
+
|
| 323 |
+
# 2) mse to target ---------------------------------------
|
| 324 |
+
if cfg.mse_weight>0:
|
| 325 |
+
mse = F.mse_loss(p, t.expand_as(p), reduction="none").view(p.size(0), -1).mean(-1)
|
| 326 |
+
loss_total += cfg.mse_weight * mse.sum()
|
| 327 |
+
for i, in_size in enumerate(cfg.comp_sizes):
|
| 328 |
+
loss_terms[f"{in_size}->{out_size}_mse"] = mse[i]
|
| 329 |
+
|
| 330 |
+
# 3) correlation losses ----------------------------------
|
| 331 |
+
if cfg.corr_weight:
|
| 332 |
+
flat_p = p.flatten(1, 2)
|
| 333 |
+
flat_t = t.flatten(0, 1)
|
| 334 |
+
|
| 335 |
+
with torch.no_grad():
|
| 336 |
+
ref = self.ref_emb[str(out_size)](ref_idxs)
|
| 337 |
+
|
| 338 |
+
ref_corr = sim_loss(flat_p, flat_t, ref,
|
| 339 |
+
cfg.corr_k_vals, cfg.corr_loss_type).mean(-1)
|
| 340 |
+
loss_total += cfg.corr_weight * ref_corr.sum()
|
| 341 |
+
for i, in_size in enumerate(cfg.comp_sizes):
|
| 342 |
+
loss_terms[f"{in_size}->{out_size}_corr_ref"] = ref_corr[i]
|
| 343 |
+
|
| 344 |
+
return loss_total, loss_terms
|
| 345 |
+
|
| 346 |
+
def forward(self,
|
| 347 |
+
embedding: torch.Tensor, # [B,size]
|
| 348 |
+
bb1_id: torch.LongTensor, # [B,]
|
| 349 |
+
bb2_id: torch.LongTensor, # [B,]
|
| 350 |
+
*,
|
| 351 |
+
ref_idxs: Optional[torch.LongTensor]=None,
|
| 352 |
+
return_preds: bool = False,
|
| 353 |
+
compute_loss: bool = True,
|
| 354 |
+
return_dict: bool = True) -> DecomposerOutput: # | tuple:
|
| 355 |
+
|
| 356 |
+
cfg = self.config
|
| 357 |
+
device = embedding.device
|
| 358 |
+
targets = self.load_targets(bb1_id, bb2_id)
|
| 359 |
+
|
| 360 |
+
if cfg.corr_weight and cfg.n_refs_total and ref_idxs is None:
|
| 361 |
+
ref_idxs = torch.randint(cfg.n_refs_total,
|
| 362 |
+
(cfg.n_refs_batch,),
|
| 363 |
+
device=device)
|
| 364 |
+
|
| 365 |
+
loss_terms: Dict[str, torch.Tensor] = {}
|
| 366 |
+
loss_total = torch.zeros((), device=device) if compute_loss else None
|
| 367 |
+
|
| 368 |
+
with torch.no_grad():
|
| 369 |
+
compressed_inputs = self.compress(embedding, cfg.comp_sizes)
|
| 370 |
+
|
| 371 |
+
if cfg.input_size in cfg.comp_sizes:
|
| 372 |
+
compressed_inputs[cfg.input_size] = embedding
|
| 373 |
+
|
| 374 |
+
preds = self.decompose(compressed_inputs, cfg.output_sizes)
|
| 375 |
+
|
| 376 |
+
loss_total = None
|
| 377 |
+
loss_terms = {}
|
| 378 |
+
if compute_loss:
|
| 379 |
+
loss_total, loss_terms = self.compute_loss(compressed_inputs, preds, targets, ref_idxs)
|
| 380 |
+
|
| 381 |
+
decomp = {k:v.permute(1,0,2,3) for k,v in preds.items()}
|
| 382 |
+
|
| 383 |
+
return DecomposerOutput(loss = loss_total,
|
| 384 |
+
loss_terms = loss_terms,
|
| 385 |
+
decomp = decomp,
|
| 386 |
+
ref_idxs = ref_idxs)
|
| 387 |
+
|
| 388 |
+
|