Setup first model version for the SMILES-SELFIES modality pair

configs/data/molbind.yaml

@@ -0,0 +1,10 @@
+_target_: molbind.data.dataloaders.load_combined_loader
+central_modality: "smiles"
+modalities: 
+  - "selfies"
+train_frac : 0.8
+val_frac : 0.2
+seed: 42
+fraction_data: 1.0
+dataset_path: "subset.csv"
+batch_size: 64

configs/logger/wandb.yaml

@@ -2,15 +2,6 @@
 
 wandb:
   _target_: lightning.pytorch.loggers.wandb.WandbLogger
-  # name: "" # name of the run (normally generated by wandb)
-  save_dir: "${paths.output_dir}"
   offline: False
-  id: null # pass correct id to resume experiment!
-  anonymous: null # enable anonymous logging
-  project: "lightning-hydra-template"
-  log_model: False # upload lightning ckpts
-  prefix: "" # a string to put at the beginning of metric keys
-  # entity: "" # set to name of your wandb team
-  group: ""
-  tags: []
-  job_type: ""
+  project: "molbind"
+  entity: "adrianmirza"

configs/paths/default.yaml

@@ -15,4 +15,4 @@ log_dir: ${paths.root_dir}/logs/
 output_dir: ${hydra:runtime.output_dir}
 
 # path to working directory
-work_dir: ${hydra:runtime.cwd}
+work_dir: ${hydra:runtime.cwd}

configs/train.yaml

@@ -4,14 +4,15 @@
 # order of defaults determines the order in which configs override each other
 defaults:
   - _self_
-  - data: mnist
-  - model: mnist
-  - callbacks: default
-  - logger: null # set logger here or use command line (e.g. `python train.py logger=tensorboard`)
-  - trainer: default
-  - paths: default
-  - extras: default
-  - hydra: default
+  - data: molbind
+  - model: molbind
+  - logger: wandb
+  # - callbacks: default
+  # - logger: null # set logger here or use command line (e.g. `python train.py logger=tensorboard`)
+  # - trainer: default
+  # - paths: default
+  # - extras: default
+  # - hydra: default
 
   # experiment configs allow for version control of specific hyperparameters
   # e.g. best hyperparameters for given model and datamodule
@@ -46,4 +47,4 @@ test: True
 ckpt_path: null
 
 # seed for random number generators in pytorch, numpy and python.random
-seed: null
+seed: 42

environment.yaml

@@ -5,7 +5,7 @@
 # - conda allows for installing packages without requiring certain compilers or
 #   libraries to be available in the system, since it installs precompiled binaries
 
-name: myenv
+name: molbind
 
 channels:
   - pytorch

experiments/train.py

@@ -0,0 +1,33 @@
+from molbind.models.lightning_module import train_molbind
+from omegaconf import DictConfig
+
+
+if __name__ == "__main__":
+    config = {
+        "wandb": {"entity": "adrianmirza", "project_name": "embedbind"},
+        "model": {
+            "projection_heads": {
+                "selfies": {"dims": [256, 128], "activation": "leakyrelu", "batch_norm": False},
+                "smiles": {"dims": [256, 128], "activation": "leakyrelu", "batch_norm": False},
+            },
+            "encoders": {
+                "smiles": {"pretrained": True, "freeze_encoder": False},
+                "selfies": {"pretrained": True, "freeze_encoder": False},
+            },
+            "optimizer": {"lr": 1e-4, "weight_decay": 1e-4},
+        },
+        "loss": {"temperature": 0.1},
+        "data": {
+            "central_modality": "smiles",
+            "modalities": ["selfies"],
+            "dataset_path": "subset.csv",
+            "train_frac": 0.8,
+            "valid_frac": 0.2,
+            "seed": 42,
+            "fraction_data": 1,
+            "batch_size": 64,
+        },
+    }
+
+    config = DictConfig(config)
+    train_molbind(config)

pyproject.toml

@@ -25,7 +25,7 @@ classifiers = [
     "Operating System :: MacOS",
 ]
 requires-python = ">=3.9, <3.13"
-dependencies = ["numpy"]
+dependencies = ["numpy", "transformers", "pandas", "polars"]
 
 [project.optional-dependencies]
 dev = ["codecov-cli>=0.4.1", "pytest>=7.4.0", "pytest-cov>=3.0.0", "ruff>=0.0.285"]

requirements.txt

@@ -3,14 +3,15 @@ torch>=2.0.0
 torchvision>=0.15.0
 lightning>=2.0.0
 torchmetrics>=0.11.4
+info-nce-pytorch
 
 # --------- hydra --------- #
 hydra-core==1.3.2
 hydra-colorlog==1.2.0
 hydra-optuna-sweeper==1.2.0
 
 # --------- loggers --------- #
-# wandb
+wandb
 # neptune-client
 # mlflow
 # comet-ml
@@ -21,4 +22,4 @@ rootutils       # standardizing the project root setup
 pre-commit      # hooks for applying linters on commit
 rich            # beautiful text formatting in terminal
 pytest          # tests
-# sh            # for running bash commands in some tests (linux/macos only)
+# sh            # for running bash commands in some tests (linux/macos only)

src/molbind/data/components/tokenizers.py

@@ -0,0 +1,4 @@
+from transformers import AutoTokenizer
+
+SMILES_TOKENIZER = AutoTokenizer.from_pretrained("seyonec/ChemBERTa-zinc-base-v1")
+SELFIES_TOKENIZER = AutoTokenizer.from_pretrained("HUBioDataLab/SELFormer")

src/molbind/data/dataloaders.py

@@ -1,63 +1,113 @@
-from torch.utils.data import DataLoader
-from pytorch_lightning import LightningDataModule
+from torch.utils.data import DataLoader, Dataset
 from lightning.pytorch.utilities.combined_loader import CombinedLoader
 from molbind.data.components.tokenizers import SMILES_TOKENIZER, SELFIES_TOKENIZER
-import networkx as nx
 from networkx import Graph
-from typing import List, Dict
+from typing import Tuple
+from torch import Tensor
 
 
 MODALITY_DATA_TYPES = {
-    "smiles" : str,
-    "selfies" : str,
-    "graph" : Graph,
-    "nmr" : str,
-    "ir" : str
+    "smiles": str,
+    "selfies": str,
+    "graph": Graph,
+    "nmr": str,
+    "ir": str,
 }
 
+STRING_TOKENIZERS = {
+    "smiles": SMILES_TOKENIZER,
+    "selfies": SELFIES_TOKENIZER,
+    "iupac_name": "iupac_name_tokenizer",
+}
+
+
+class StringDataset(Dataset):
+    def __init__(
+        self, dataset: Tuple[Tensor, Tensor], modality: str, context_length=256
+    ):
+        """_summary_
 
-class StringDataLoader(DataLoader):
-    def __init__(self, dataset, batch_size, shuffle, num_workers, modality="smiles"):
-        super(StringDataLoader, self).__init__(dataset, batch_size=batch_size, shuffle=shuffle, num_workers=num_workers)
+        Args:
+            dataset (Tuple[Tensor, Tensor]): pair of SMILES and data for the modality (smiles always index 0, modality index 1)
+            modality (str): name of data modality as found in MODALITY_DATA_TYPES
+            context_length (int, optional): _description_. Defaults to 256.
+        """
+        assert len(dataset) == 2
+        assert len(dataset[0]) == len(dataset[1])
         self.modality = modality
+        self.tokenized_smiles = STRING_TOKENIZERS["smiles"](
+            dataset[0],
+            padding="max_length",
+            truncation=True,
+            return_tensors="pt",
+            max_length=context_length,
+        )
+        self.tokenized_string = STRING_TOKENIZERS[modality](
+            dataset[1],
+            padding="max_length",
+            truncation=True,
+            return_tensors="pt",
+            max_length=context_length,
+        )
+
     def __len__(self):
-        return len(self.dataset)
-
-    def __iter__(self):
-        for batch in super(StringDataLoader, self).__iter__():
-
-            if self.modality == "smiles":
-                tokenized_batch = SMILES_TOKENIZER(batch, padding="max_length", truncation=True, return_tensors="pt")
-            elif self.modality == "selfies":
-                tokenized_batch = SELFIES_TOKENIZER(batch, padding="max_length", truncation=True, return_tensors="pt")
-            yield tokenized_batch["input_ids"], tokenized_batch["attention_mask"]
-
-
-def load_combined_loader(data_modalities : Dict, batch_size : int, shuffle : bool, num_workers : int) -> CombinedLoader:
+        return len(self.tokenized_smiles.input_ids)
+
+    def __getitem__(self, idx):
+        return {
+            "smiles": (
+                self.tokenized_smiles.input_ids[idx],
+                self.tokenized_smiles.attention_mask[idx],
+            ),
+            self.modality: (
+                self.tokenized_string.input_ids[idx],
+                self.tokenized_string.attention_mask[idx],
+            ),
+        }
+
+
+class GraphDataset(Dataset):
+    pass
+
+
+def load_combined_loader(
+    data_modalities: dict,
+    batch_size: int,
+    shuffle: bool,
+    num_workers: int,
+    drop_last: bool = True,
+) -> CombinedLoader:
+    """Combine multiple dataloaders for different modalities into a single dataloader.
+
+    Args:
+        data_modalities (dict): data inputs for each modality as pairs of (SMILES, modality)
+        batch_size (int): batch size for the dataloader
+        shuffle (bool): shuffle the dataset
+        num_workers (int): number of workers for the dataloader
+        drop_last (bool, optional): whether to drop the last batch; defaults to True.
+
+    Returns:
+        CombinedLoader: a combined dataloader for all the modalities
+    """
     loaders = {}
-
-    for modality in data_modalities.keys():
-        # import pdb; pdb.set_trace()
+
+    for modality in [*data_modalities]:
         if MODALITY_DATA_TYPES[modality] == str:
-            loaders[modality] = StringDataLoader(data_modalities[modality], batch_size, shuffle, num_workers, modality)
+            dataset_instance = StringDataset(data_modalities[modality], modality)
+            loaders[modality] = DataLoader(
+                dataset_instance,
+                batch_size=batch_size,
+                shuffle=shuffle,
+                num_workers=num_workers,
+                drop_last=drop_last,
+            )
         elif MODALITY_DATA_TYPES[modality] == Graph:
-            loaders[modality] = DataLoader(data_modalities[modality], batch_size=batch_size, shuffle=shuffle, num_workers=num_workers)
-    return CombinedLoader(loaders, "min_size")
-
-
-smiles = ["CCO", "CCN", "CCO", "CCN"]
-selfies = ["[C][C][O]", "[C][C][N]", "[C][C][O]", "[C][C][N]"]
-dummy_graphs = ["dummy_graph", "dummy_graph", "dummy_graph", "dummy_graph"]
-
-combined_loader = load_combined_loader(
-    data_modalities = {
-    "smiles" : smiles,
-    "selfies" : selfies,
-    "graph" : dummy_graphs
-    }, 
-    batch_size=2, 
-    shuffle=True,
-    num_workers=1)
-
-for batch, batch_idx, dataloader_idx in combined_loader:
-    print(f"{batch}, {batch_idx=}, {dataloader_idx=}")
+            graph_dataset_instance = GraphDataset(data_modalities[modality])
+            loaders[modality] = DataLoader(
+                graph_dataset_instance,
+                batch_size=batch_size,
+                shuffle=shuffle,
+                num_workers=num_workers,
+                drop_last=drop_last,
+            )
+    return CombinedLoader(loaders, mode="sequential")