Fine-Tuning Model

Bases: HelicalBaseFineTuningModel, HelixmRNA

HelixmRNAFineTuningModel Fine-tuning model for the Helix-mRNA model. This model can be used to fine-tune the Helix-mRNA model on a downstream task.

Example

from helical.models.helix_mrna import HelixmRNAFineTuningModel, HelixmRNAConfig
import torch

device = "cuda" if torch.cuda.is_available() else "cpu"

input_sequences = ["EACU"*20, "EAUG"*20, "EUGC"*20, "ECUG"*20, "EUUG"*20]
labels = [0, 2, 2, 0, 1]

helix_mrna_config = HelixmRNAConfig(batch_size=5, device=device, max_length=100)
helix_mrna_fine_tune = HelixmRNAFineTuningModel(helix_mrna_config=helix_mrna_config, fine_tuning_head="classification", output_size=3)

train_dataset = helix_mrna_fine_tune.process_data(input_sequences)

helix_mrna_fine_tune.train(train_dataset=train_dataset, train_labels=labels)

outputs = helix_mrna_fine_tune.get_outputs(train_dataset)
print(outputs.shape)

Parameters:

Name	Type	Description	Default
helix_mrna_config	HelixmRNAConfig	The configuration object for the Helix-mRNA model. The same config object can be used for both the HelixmRNA and HelixmRNAFineTuningModel.	required
fine_tuning_head	Literal['classification', 'regression'] | HelicalBaseFineTuningHead	The type of fine-tuning head to use for the model. This can be either a classification or regression head, or a custom fine-tuning head.	required
output_size	Optional[int]	The output size of the fine-tuning model. This is required if the fine_tuning_head is a string specified task. For a classification task this is number of unique classes.	None

Methods:

Name	Description
train	Fine-tunes the Helix-mRNA model on the given dataset.
get_outputs	Returns the outputs of the model for the given dataset.

Source code in helical/models/helix_mrna/fine_tuning_model.py

class HelixmRNAFineTuningModel(HelicalBaseFineTuningModel, HelixmRNA):
    """HelixmRNAFineTuningModel
    Fine-tuning model for the Helix-mRNA model. This model can be used to fine-tune the Helix-mRNA model on a downstream task.

    Example
    ----------
    ```python
    from helical.models.helix_mrna import HelixmRNAFineTuningModel, HelixmRNAConfig
    import torch

    device = "cuda" if torch.cuda.is_available() else "cpu"

    input_sequences = ["EACU"*20, "EAUG"*20, "EUGC"*20, "ECUG"*20, "EUUG"*20]
    labels = [0, 2, 2, 0, 1]

    helix_mrna_config = HelixmRNAConfig(batch_size=5, device=device, max_length=100)
    helix_mrna_fine_tune = HelixmRNAFineTuningModel(helix_mrna_config=helix_mrna_config, fine_tuning_head="classification", output_size=3)

    train_dataset = helix_mrna_fine_tune.process_data(input_sequences)

    helix_mrna_fine_tune.train(train_dataset=train_dataset, train_labels=labels)

    outputs = helix_mrna_fine_tune.get_outputs(train_dataset)
    print(outputs.shape)
    ```

    Parameters
    ----------
    helix_mrna_config : HelixmRNAConfig
        The configuration object for the Helix-mRNA model. The same config object can be used for both the HelixmRNA and HelixmRNAFineTuningModel.
    fine_tuning_head : Literal["classification", "regression"] | HelicalBaseFineTuningHead
        The type of fine-tuning head to use for the model. This can be either a classification or regression head, or a custom fine-tuning head.
    output_size : Optional[int]
        The output size of the fine-tuning model. This is required if the fine_tuning_head is a string specified task. For a classification task this is number of unique classes.

    Methods
    ----------
    train(train_dataset, train_labels, optimizer, optimizer_params, loss_function, epochs, freeze_layers, validation_dataset, validation_labels, lr_scheduler_params)
        Fine-tunes the Helix-mRNA model on the given dataset.
    get_outputs(dataset)
        Returns the outputs of the model for the given dataset.
    """

    def __init__(
        self,
        helix_mrna_config: HelixmRNAConfig,
        fine_tuning_head: (
            Literal["classification", "regression"] | HelicalBaseFineTuningHead
        ),
        output_size: Optional[int] = None,
    ):
        HelicalBaseFineTuningModel.__init__(self, fine_tuning_head, output_size)
        HelixmRNA.__init__(self, helix_mrna_config)

        self.fine_tuning_head.set_dim_size(self.pretrained_config.hidden_size * 2)

    def _forward(self, input_ids, special_tokens_mask=None):

        transformer_outputs = self.model(
            input_ids=input_ids, attention_mask=1 - special_tokens_mask
        )

        hidden_states = transformer_outputs[0]

        batch_size = input_ids.shape[0]

        ## We Average the hidden states to get the pooled output
        sequence_lengths = (
            torch.eq(input_ids, self.pretrained_config.pad_token_id).int().argmax(-1)
            - 1
        )
        sequence_beginnings = (
            (~torch.eq(input_ids, self.pretrained_config.pad_token_id))
            .int()
            .argmax(-1)
            .to(hidden_states.device)
        )
        sequence_lengths = sequence_lengths % input_ids.shape[-1] - 1
        sequence_lengths = sequence_lengths.to(hidden_states.device)
        # print(sequence_lengths)
        # print(input_ids)
        mask = (
            sequence_beginnings[:, None]
            < torch.arange(hidden_states.size(1), device=hidden_states.device)[None, :]
        )  # < sequence_lengths[:, None]
        masked_tensor = hidden_states * mask.unsqueeze(-1)
        sum_tensor = masked_tensor.sum(dim=1)
        mean_states = sum_tensor / (
            sequence_lengths.unsqueeze(-1).float()
            - sequence_beginnings.unsqueeze(-1).float()
        )

        selected_last_hidden_states = hidden_states[
            torch.arange(batch_size, device=hidden_states.device), sequence_lengths
        ]

        hidden_states = torch.cat([selected_last_hidden_states, mean_states], dim=-1)

        logits = self.fine_tuning_head(hidden_states)

        return logits

    def train(
        self,
        train_dataset: Dataset,
        train_labels: np.ndarray,
        optimizer: optim = optim.AdamW,
        optimizer_params: dict = {"lr": 0.0001},
        loss_function: loss = loss.CrossEntropyLoss(),
        epochs: int = 1,
        trainable_layers: int = 2,
        validation_dataset: Optional[Dataset] = None,
        validation_labels: Optional[np.ndarray] = None,
        lr_scheduler_params: Optional[dict] = None,
    ):
        """Fine-tunes the Helix-mRNA model on the given dataset.

        Parameters
        ----------
        train_dataset : Dataset
            A helical processed dataset for fine-tuning
        train_labels : np.ndarray
            The labels for the training dataset
        optimizer : torch.optim, default=torch.optim.AdamW
            The optimizer to be used for training.
        optimizer_params : dict, optional, default={'lr': 0.0001}
            The optimizer parameters to be used for the optimizer specified. This list should NOT include model parameters.
            e.g. optimizer_params = {'lr': 0.0001}
        loss_function : torch.nn.modules.loss, default=torch.nn.modules.loss.CrossEntropyLoss()
            The loss function to be used.
        epochs : int, optional, default=10
            The number of epochs to train the model
        trainable_layers : int, optional, default=2
            The number of layers to train in the model. The last n layers will be trained and the rest will be frozen.
        validation_dataset : Dataset, default=None
            A helical processed dataset for per epoch validation. If this is not specified, no validation will be performed.
        validation_labels : np.ndarray, default=None
            The labels for the validation dataset. This is required if a validation dataset is specified.
        lr_scheduler_params : dict, default=None
            The learning rate scheduler parameters for the transformers get_scheduler method. The optimizer will be taken from the optimizer input and should not be included in the learning scheduler parameters. If not specified, no scheduler will be used.
            e.g. lr_scheduler_params = { 'name': 'linear', 'num_warmup_steps': 0 }. num_steps will be calculated based on the number of epochs and the length of the training dataset.

        """
        # initialise optimizer
        optimizer = optimizer(self.parameters(), **optimizer_params)

        # set labels for the dataset
        train_dataset = self._add_data_column(
            train_dataset, "labels", np.array(train_labels)
        )
        if validation_labels is not None and validation_dataset is not None:
            validation_dataset = self._add_data_column(
                validation_dataset, "labels", np.array(validation_labels)
            )

        if trainable_layers > 0:
            LOGGER.info(
                f"Unfreezing the last {trainable_layers} layers of the Helix_mRNA model."
            )

            for param in self.model.parameters():
                param.requires_grad = False
            for param in self.model.layers[-trainable_layers:].parameters():
                param.requires_grad = True

        self.to(self.config["device"])

        self.model.train()
        self.fine_tuning_head.train()

        train_dataloader = DataLoader(
            train_dataset,
            collate_fn=self._collate_fn,
            batch_size=self.config["batch_size"],
        )

        lr_scheduler = None
        if lr_scheduler_params is not None:
            lr_scheduler = get_scheduler(
                optimizer=optimizer,
                num_training_steps=epochs * len(train_dataloader),
                **lr_scheduler_params,
            )

        if validation_dataset is not None:
            validation_dataloader = DataLoader(
                validation_dataset,
                collate_fn=self._collate_fn,
                batch_size=self.config["batch_size"],
            )

        LOGGER.info("Starting Fine-Tuning")
        for j in range(epochs):
            training_loop = tqdm(train_dataloader, desc="Fine-Tuning")
            batch_loss = 0.0
            batches_processed = 0
            for batch in training_loop:
                input_ids = batch["input_ids"].to(self.config["device"])
                special_tokens_mask = batch["special_tokens_mask"].to(
                    self.config["device"]
                )
                labels = batch["labels"].to(self.config["device"])
                outputs = self._forward(
                    input_ids=input_ids, special_tokens_mask=special_tokens_mask
                )

                loss = loss_function(outputs, labels)
                loss.backward()
                optimizer.step()
                optimizer.zero_grad()
                batch_loss += loss.item()
                batches_processed += 1
                training_loop.set_postfix({"loss": batch_loss / batches_processed})
                training_loop.set_description(f"Fine-Tuning: epoch {j+1}/{epochs}")

                del batch
                del outputs

                if lr_scheduler is not None:
                    lr_scheduler.step()

            del training_loop

            if validation_dataset is not None:
                testing_loop = tqdm(
                    validation_dataloader, desc="Fine-Tuning Validation"
                )
                val_loss = 0.0
                count = 0.0
                for test_batch in testing_loop:
                    input_ids = test_batch["input_ids"].to(self.config["device"])
                    special_tokens_mask = test_batch["special_tokens_mask"].to(
                        self.config["device"]
                    )
                    labels = test_batch["labels"].to(self.config["device"])

                    with torch.no_grad():
                        outputs = self._forward(
                            input_ids=input_ids, special_tokens_mask=special_tokens_mask
                        )

                    val_loss += loss_function(outputs, labels).item()
                    count += 1.0
                    testing_loop.set_postfix({"val_loss": val_loss / count})

                    del test_batch
                    del outputs

                del testing_loop

        LOGGER.info(f"Fine-Tuning Complete. Epochs: {epochs}")

    def get_outputs(self, dataset: Dataset) -> np.ndarray:
        """
        Returns the outputs of the model for the given dataset.

        Parameters
        ----------
        dataset : Dataset
            The dataset object returned by the `process_data` function.

        Returns
        ----------
        np.ndarray
            The outputs of the model for the given dataset
        """
        self.model.eval()
        self.fine_tuning_head.eval()

        dataloader = DataLoader(
            dataset,
            collate_fn=self._collate_fn,
            batch_size=self.config["batch_size"],
            shuffle=False,
        )
        outputs = []

        self.model.to(self.config["device"])

        progress_bar = tqdm(dataloader, desc="Generating outputs")
        for batch in progress_bar:
            input_ids = batch["input_ids"].to(self.config["device"])
            special_tokens_mask = batch["special_tokens_mask"].to(self.config["device"])

            with torch.no_grad():
                output = self._forward(
                    input_ids, special_tokens_mask=special_tokens_mask
                )

            outputs.append(output.cpu().numpy())

            del batch
            del output

        return np.concatenate(outputs)

    def _add_data_column(self, dataset, column_name, data):
        if len(data.shape) > 1:
            for i in range(len(data[0])):  # Assume all inner lists are the same length
                dataset = dataset.add_column(f"{column_name}", [row[i] for row in data])
        else:  # If 1D
            dataset = dataset.add_column(column_name, data)
        return dataset

train(train_dataset, train_labels, optimizer=optim.AdamW, optimizer_params={'lr': 0.0001}, loss_function=loss.CrossEntropyLoss(), epochs=1, trainable_layers=2, validation_dataset=None, validation_labels=None, lr_scheduler_params=None)

Fine-tunes the Helix-mRNA model on the given dataset.

Parameters:

Name	Type	Description	Default
train_dataset	Dataset	A helical processed dataset for fine-tuning	required
train_labels	ndarray	The labels for the training dataset	required
optimizer	optim	The optimizer to be used for training.	torch.optim.AdamW
optimizer_params	dict	The optimizer parameters to be used for the optimizer specified. This list should NOT include model parameters. e.g. optimizer_params = {'lr': 0.0001}	{'lr': 0.0001}
loss_function	loss	The loss function to be used.	torch.nn.modules.loss.CrossEntropyLoss()
epochs	int	The number of epochs to train the model	10
trainable_layers	int	The number of layers to train in the model. The last n layers will be trained and the rest will be frozen.	2
validation_dataset	Dataset	A helical processed dataset for per epoch validation. If this is not specified, no validation will be performed.	None
validation_labels	ndarray	The labels for the validation dataset. This is required if a validation dataset is specified.	None
lr_scheduler_params	dict	The learning rate scheduler parameters for the transformers get_scheduler method. The optimizer will be taken from the optimizer input and should not be included in the learning scheduler parameters. If not specified, no scheduler will be used. e.g. lr_scheduler_params = { 'name': 'linear', 'num_warmup_steps': 0 }. num_steps will be calculated based on the number of epochs and the length of the training dataset.	None

Source code in helical/models/helix_mrna/fine_tuning_model.py

def train(
    self,
    train_dataset: Dataset,
    train_labels: np.ndarray,
    optimizer: optim = optim.AdamW,
    optimizer_params: dict = {"lr": 0.0001},
    loss_function: loss = loss.CrossEntropyLoss(),
    epochs: int = 1,
    trainable_layers: int = 2,
    validation_dataset: Optional[Dataset] = None,
    validation_labels: Optional[np.ndarray] = None,
    lr_scheduler_params: Optional[dict] = None,
):
    """Fine-tunes the Helix-mRNA model on the given dataset.

    Parameters
    ----------
    train_dataset : Dataset
        A helical processed dataset for fine-tuning
    train_labels : np.ndarray
        The labels for the training dataset
    optimizer : torch.optim, default=torch.optim.AdamW
        The optimizer to be used for training.
    optimizer_params : dict, optional, default={'lr': 0.0001}
        The optimizer parameters to be used for the optimizer specified. This list should NOT include model parameters.
        e.g. optimizer_params = {'lr': 0.0001}
    loss_function : torch.nn.modules.loss, default=torch.nn.modules.loss.CrossEntropyLoss()
        The loss function to be used.
    epochs : int, optional, default=10
        The number of epochs to train the model
    trainable_layers : int, optional, default=2
        The number of layers to train in the model. The last n layers will be trained and the rest will be frozen.
    validation_dataset : Dataset, default=None
        A helical processed dataset for per epoch validation. If this is not specified, no validation will be performed.
    validation_labels : np.ndarray, default=None
        The labels for the validation dataset. This is required if a validation dataset is specified.
    lr_scheduler_params : dict, default=None
        The learning rate scheduler parameters for the transformers get_scheduler method. The optimizer will be taken from the optimizer input and should not be included in the learning scheduler parameters. If not specified, no scheduler will be used.
        e.g. lr_scheduler_params = { 'name': 'linear', 'num_warmup_steps': 0 }. num_steps will be calculated based on the number of epochs and the length of the training dataset.

    """
    # initialise optimizer
    optimizer = optimizer(self.parameters(), **optimizer_params)

    # set labels for the dataset
    train_dataset = self._add_data_column(
        train_dataset, "labels", np.array(train_labels)
    )
    if validation_labels is not None and validation_dataset is not None:
        validation_dataset = self._add_data_column(
            validation_dataset, "labels", np.array(validation_labels)
        )

    if trainable_layers > 0:
        LOGGER.info(
            f"Unfreezing the last {trainable_layers} layers of the Helix_mRNA model."
        )

        for param in self.model.parameters():
            param.requires_grad = False
        for param in self.model.layers[-trainable_layers:].parameters():
            param.requires_grad = True

    self.to(self.config["device"])

    self.model.train()
    self.fine_tuning_head.train()

    train_dataloader = DataLoader(
        train_dataset,
        collate_fn=self._collate_fn,
        batch_size=self.config["batch_size"],
    )

    lr_scheduler = None
    if lr_scheduler_params is not None:
        lr_scheduler = get_scheduler(
            optimizer=optimizer,
            num_training_steps=epochs * len(train_dataloader),
            **lr_scheduler_params,
        )

    if validation_dataset is not None:
        validation_dataloader = DataLoader(
            validation_dataset,
            collate_fn=self._collate_fn,
            batch_size=self.config["batch_size"],
        )

    LOGGER.info("Starting Fine-Tuning")
    for j in range(epochs):
        training_loop = tqdm(train_dataloader, desc="Fine-Tuning")
        batch_loss = 0.0
        batches_processed = 0
        for batch in training_loop:
            input_ids = batch["input_ids"].to(self.config["device"])
            special_tokens_mask = batch["special_tokens_mask"].to(
                self.config["device"]
            )
            labels = batch["labels"].to(self.config["device"])
            outputs = self._forward(
                input_ids=input_ids, special_tokens_mask=special_tokens_mask
            )

            loss = loss_function(outputs, labels)
            loss.backward()
            optimizer.step()
            optimizer.zero_grad()
            batch_loss += loss.item()
            batches_processed += 1
            training_loop.set_postfix({"loss": batch_loss / batches_processed})
            training_loop.set_description(f"Fine-Tuning: epoch {j+1}/{epochs}")

            del batch
            del outputs

            if lr_scheduler is not None:
                lr_scheduler.step()

        del training_loop

        if validation_dataset is not None:
            testing_loop = tqdm(
                validation_dataloader, desc="Fine-Tuning Validation"
            )
            val_loss = 0.0
            count = 0.0
            for test_batch in testing_loop:
                input_ids = test_batch["input_ids"].to(self.config["device"])
                special_tokens_mask = test_batch["special_tokens_mask"].to(
                    self.config["device"]
                )
                labels = test_batch["labels"].to(self.config["device"])

                with torch.no_grad():
                    outputs = self._forward(
                        input_ids=input_ids, special_tokens_mask=special_tokens_mask
                    )

                val_loss += loss_function(outputs, labels).item()
                count += 1.0
                testing_loop.set_postfix({"val_loss": val_loss / count})

                del test_batch
                del outputs

            del testing_loop

    LOGGER.info(f"Fine-Tuning Complete. Epochs: {epochs}")

get_outputs(dataset)

Returns the outputs of the model for the given dataset.

Parameters:

Name	Type	Description	Default
dataset	Dataset	The dataset object returned by the process_data function.	required

Returns:

Type	Description
ndarray	The outputs of the model for the given dataset

Source code in helical/models/helix_mrna/fine_tuning_model.py

def get_outputs(self, dataset: Dataset) -> np.ndarray:
    """
    Returns the outputs of the model for the given dataset.

    Parameters
    ----------
    dataset : Dataset
        The dataset object returned by the `process_data` function.

    Returns
    ----------
    np.ndarray
        The outputs of the model for the given dataset
    """
    self.model.eval()
    self.fine_tuning_head.eval()

    dataloader = DataLoader(
        dataset,
        collate_fn=self._collate_fn,
        batch_size=self.config["batch_size"],
        shuffle=False,
    )
    outputs = []

    self.model.to(self.config["device"])

    progress_bar = tqdm(dataloader, desc="Generating outputs")
    for batch in progress_bar:
        input_ids = batch["input_ids"].to(self.config["device"])
        special_tokens_mask = batch["special_tokens_mask"].to(self.config["device"])

        with torch.no_grad():
            output = self._forward(
                input_ids, special_tokens_mask=special_tokens_mask
            )

        outputs.append(output.cpu().numpy())

        del batch
        del output

    return np.concatenate(outputs)