【MIIT program】add TransPolymer models

ppmat/datasets/__init__.py

@@ -50,6 +50,7 @@
 from ppmat.datasets.split_mptrj_data import none_to_zero
 from ppmat.datasets.transform import build_transforms
 from ppmat.utils import logger
+from ppmat.datasets.transpolymer_dataset import TransPolymerCsvDataset
 
 __all__ = [
     "MP20Dataset",
@@ -67,6 +68,7 @@
     "DensityDataset", 
     "SmallDensityDataset",
     "OMol25Dataset",
+    "TransPolymerCsvDataset",
 ]
 
 INFO_CLASS_REGISTRY: Dict[str, type] = {

ppmat/datasets/transpolymer_dataset.py

@@ -0,0 +1,103 @@
+# Copyright (c) 2025 PaddlePaddle Authors. All Rights Reserved.
+
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+
+#     http://www.apache.org/licenses/LICENSE-2.0
+
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+from __future__ import absolute_import
+from __future__ import annotations
+
+from typing import Callable
+from typing import Optional
+
+import pandas as pd
+import paddle
+from paddle.io import Dataset
+
+from ppmat.utils import logger
+
+
+class TransPolymerCsvDataset(Dataset):
+    """TransPolymer CSV Dataset Handler
+
+    This class loads polymer SMILES strings and regression targets from CSV files.
+    Tokenization and model input construction are handled by the TransPolymer model.
+
+    **Data Format**
+    The dataset is stored in CSV format. The first column is the polymer sequence
+    and the target property can be selected by column name or by position.
+
+    **Example Row:**
+    ```csv
+    smiles,Conductivity [S/cm]
+    [*]CC[*],-3.12
+    ```
+
+    Args:
+        path (str, optional): Path to the CSV file. Defaults to None.
+        property_names (Optional[list[str]], optional): Target property names. Only
+            one target is supported currently. Defaults to None.
+        smiles_key (str, optional): Key used for returning polymer sequences.
+            Defaults to "smiles".
+        transforms (Optional[Callable], optional): Preprocess transforms for each
+            sample. Defaults to None.
+        file_path (str, optional): Deprecated alias of `path`. Defaults to None.
+        label_name (str, optional): Deprecated alias used when `property_names` is
+            not set. Defaults to None.
+    """
+
+    def __init__(
+        self,
+        path: Optional[str] = None,
+        property_names: Optional[list[str]] = None,
+        smiles_key: str = "smiles",
+        transforms: Optional[Callable] = None,
+        file_path: Optional[str] = None,
+        label_name: Optional[str] = None,
+        **kwargs,  # for compatibility
+    ):
+        super().__init__()
+        if path is None:
+            path = file_path
+        if path is None:
+            raise ValueError("`path` must be specified for TransPolymerCsvDataset.")
+
+        if isinstance(property_names, str):
+            property_names = [property_names]
+        if property_names is not None and len(property_names) != 1:
+            raise NotImplementedError(
+                "TransPolymerCsvDataset currently supports single-target regression."
+            )
+
+        self.path = path
+        self.data = pd.read_csv(path)
+        self.smiles_key = smiles_key
+        self.property_names = property_names or [label_name or self.data.columns[1]]
+        self.transforms = transforms
+        logger.info(f"Load {len(self.data)} samples from {path}")
+
+    def __len__(self):
+        return len(self.data)
+
+    def __getitem__(self, idx):
+        row = self.data.iloc[idx]
+        seq = str(row.iloc[0])
+        property_name = self.property_names[0]
+        label = (
+            float(row[property_name]) if property_name in row else float(row.iloc[1])
+        )
+        sample = {
+            self.smiles_key: seq,
+            property_name: paddle.to_tensor([label], dtype="float32"),
+        }
+        if self.transforms is not None:
+            sample = self.transforms(sample)
+        return sample

ppmat/metrics/__init__.py

@@ -23,11 +23,29 @@
     "build_metric",
     "CSPMetric",
     "DiffNMRStreamingAdapter",
+    "R2Metric",
+    "RMSEMetric",
     # "DiffNMRMetric",
     # "NLL", "CrossEntropyMetric", "SumExceptBatchMetric", "SumExceptBatchKL",
 ]
 
 
+class R2Metric:
+    def __call__(self, pred, label):
+        pred = pred.reshape([-1])
+        label = label.reshape([-1])
+        ss_res = paddle.sum((label - pred) ** 2)
+        ss_tot = paddle.sum((label - paddle.mean(label)) ** 2)
+        one = paddle.ones([], dtype=pred.dtype)
+        zero = paddle.zeros([], dtype=pred.dtype)
+        return paddle.where(ss_tot > 0, one - ss_res / ss_tot, zero)
+
+
+class RMSEMetric:
+    def __call__(self, pred, label):
+        return paddle.sqrt(paddle.mean((pred - label) ** 2))
+
+
 class IgnoreNanMetricWrapper:
     def __init__(self, **metric_cfg):
         self._metric_cfg = metric_cfg

ppmat/models/__init__.py

@@ -45,6 +45,7 @@
 from ppmat.utils import download
 from ppmat.utils import logger
 from ppmat.utils import save_load
+from ppmat.models.transpolymer import TransPolymerRegressor
 
 __all__ = [
     "iComformer",
@@ -67,6 +68,7 @@
     "DiffNMR",
     "InfGCN",
     "MatENO",
+    "TransPolymerRegressor",
 ]
 
 # Warning: The key of the dictionary must be consistent with the file name of the value

ppmat/models/transpolymer/__init__.py

@@ -0,0 +1,11 @@
+from ppmat.models.transpolymer.modeling import RobertaConfig
+from ppmat.models.transpolymer.modeling import RobertaForMaskedLM
+from ppmat.models.transpolymer.modeling import RobertaModel
+from ppmat.models.transpolymer.transpolymer import TransPolymerRegressor
+
+__all__ = [
+    "RobertaConfig",
+    "RobertaForMaskedLM",
+    "RobertaModel",
+    "TransPolymerRegressor",
+]