torchdrug – skill Lập trình cho agent AI

TorchDrug

Use TorchDrug as a modular PyTorch graph-learning stack:

1. load a datasets.* dataset,

2. choose a models.* representation model,

3. wrap it in a tasks.* objective,

4. train and evaluate it with core.Engine.

The current official documentation and latest published release are both 0.2.1

(released July 2023; rechecked October 1, 2026). Treat

newer Python or PyTorch combinations as unverified rather than silently assuming

compatibility.

Start with the version guard

Before generating or debugging code, inspect the environment:

python --version
python -c "import torch; print(torch.__version__)"
python -c "import torchdrug; print(torchdrug.__version__)"

The supported matrix for TorchDrug 0.2.1 is:

• Python 3.7 through 3.10
• PyTorch 1.8 through 2.0
• Linux, Windows, or macOS
• Apple Silicon: PyTorch 1.13 or later, CPU only; no MPS support

If the project uses Python 3.11+ or PyTorch 2.1+, create a compatible environment

or explicitly test a source build. Do not present such combinations as supported.

Installation

Prefer a dedicated Python 3.10 environment and pin the TorchDrug release:

uv venv --python 3.10
source .venv/bin/activate
uv pip install "torch==2.0.0" "numpy==1.26.4" "setuptools<81" wheel

Install torch-scatter and torch-cluster wheels matched to the exact PyTorch

and CUDA pair, following the

[official installation page](https://torchdrug.ai/docs/installation.html). For a

CPU-only PyTorch 2.0 environment on a platform listed in that wheel index, use:

uv pip install --only-binary :all: "torch-scatter==2.1.2" "torch-cluster==1.6.3" \
  --find-links "https://data.pyg.org/whl/torch-2.0.0+cpu.html"
uv pip install "torchdrug==0.2.1" "numpy==1.26.4" "scipy==1.13.1" \
  "rdkit-pypi==2022.9.5" "fair-esm==2.0.0" "decorator==5.1.1"

Do not copy a CUDA wheel URL between environments. Match the PyTorch version,

CUDA build, Python ABI, and platform. On Apple Silicon, the official docs require

building torch-scatter and torch-cluster from source; the wheel index above

has no macOS ARM64 wheels. Install PyTorch before building with

--no-build-isolation. A working compiler/SDK is also required; having PyTorch

installed alone does not guarantee a successful native build. See

[review and environment evidence](references/review.md) for the exact audit stack.

Use the fair-esm distribution, which imports as esm; the newer distribution

named esm is a different SDK. Do not install both RDKit distributions (rdkit

and rdkit-pypi) into one environment. NumPy 1.x avoids the old binary stack's

NumPy 2 ABI incompatibility; setuptools<81 retains pkg_resources for PyTorch 2.0.

Canonical property-prediction workflow

Use the documented ClinTox → GIN → PropertyPrediction → Engine pattern. The random split below is a tutorial baseline. For generalization to new molecular scaffolds, use data.scaffold_split or the benchmark's specified split, keep duplicate molecules in one partition, and record the actual split sizes and class counts. Scaffold-group allocation may not match the requested lengths exactly.

First run the [ClinTox cache preparation](references/datasets.md#clintox-download-repair).

The release's old HTTP download URL fails; the current official HTTPS asset has

the identical release MD5. The full training examples are illustrative and were

not run to convergence during this review.

import torch
from torchdrug import core, datasets, models, tasks

dataset = datasets.ClinTox("~/molecule-datasets/")
lengths = [int(0.8 * len(dataset)), int(0.1 * len(dataset))]
lengths.append(len(dataset) - sum(lengths))
train_set, valid_set, test_set = torch.utils.data.random_split(
    dataset, lengths, generator=torch.Generator().manual_seed(1)
)

model = models.GIN(
    input_dim=dataset.node_feature_dim,
    hidden_dims=[256, 256, 256, 256],
    short_cut=True,
    batch_norm=True,
    concat_hidden=True,
)
task = tasks.PropertyPrediction(
    model,
    task=dataset.tasks,
    criterion="bce",
    metric=("auprc", "auroc"),
)

optimizer = torch.optim.Adam(task.parameters(), lr=1e-3)
solver = core.Engine(
    task,
    train_set,
    valid_set,
    test_set,
    optimizer,
    batch_size=1024,
)
solver.train(num_epoch=100)
solver.evaluate("valid")

Add gpus=[0] only when a supported CUDA device is available. Omit gpus for

CPU execution.

For binary classification, task.predict(batch) returns logits; apply

torch.sigmoid when probabilities are needed. In 0.2.1, normalized regression

predictions are returned on the original target scale, which is a breaking change

from older releases.

Choose the official workflow

Molecular property prediction

• Dataset: datasets.ClinTox, BBBP, Tox21, QM9, or another documented

molecule dataset.

• Model: start with models.GIN; use edge_input_dim when the selected feature

configuration supplies edge features.

• Task: tasks.PropertyPrediction.
• Read [molecular property prediction](references/molecular_property_prediction.md).

Self-supervised molecular pretraining

• InfoGraph: models.InfoGraph(gin_model, separate_model=False) wrapped by

tasks.Unsupervised.

• Attribute masking: tasks.AttributeMasking(model, mask_rate=0.15).
• Recreate the same encoder for fine-tuning. AttributeMasking and InfoGraph

checkpoints have different encoder key prefixes; verify transferred weights

as described in the reference before training tasks.PropertyPrediction.

• Read [molecular property prediction](references/molecular_property_prediction.md).

Molecule generation

• Dataset: datasets.ZINC250k(..., kekulize=True, atom_feature="symbol").
• GCPN: an models.RGCN encoder wrapped by tasks.GCPNGeneration.
• GraphAF: node and edge models.GraphAF flows wrapped by

tasks.AutoregressiveGeneration.

• Supported optimization tasks in the tutorial are "qed" and "plogp";

criteria are "nll" and/or "ppo".

• Read [molecular generation](references/molecular_generation.md).

Retrosynthesis

• Create two synchronized datasets.USPTO50k views: reaction mode for center

identification and as_synthon=True for synthon completion.

• Train tasks.CenterIdentification and tasks.SynthonCompletion separately.
• Combine the trained tasks with tasks.Retrosynthesis; do not pass raw models

directly to the end-to-end task.

• Read [retrosynthesis](references/retrosynthesis.md).

Knowledge graph reasoning

• Embedding workflow: datasets.FB15k237 → models.RotatE →

tasks.KnowledgeGraphCompletion.

• Neural reasoning workflow: models.NeuralLP with fact_ratio=0.75.
• Read [knowledge graph reasoning](references/knowledge_graphs.md).

Protein modeling

• Build proteins with data.Protein.from_sequence, from_pdb, or

from_molecule.

• Sequence encoders include models.ESM, ProteinCNN, ProteinResNet,

ProteinLSTM, and ProteinBERT; structure encoders include models.GearNet.

• Use documented graph-construction layers rather than a nonexistent

protein.residue_graph() convenience method.

• Read [protein modeling](references/protein_modeling.md).

Rules for reliable TorchDrug code

1. Follow the 0.2.1 API. The official docs are not a rolling latest-version

site.

2. Prefer documented feature names. Use atom_feature, bond_feature,

residue_feature, and mol_feature; node_feature, edge_feature, and

graph_feature are deprecated aliases in relevant dataset constructors.

3. Let Engine preprocess tasks. If composing pre-trained tasks without

constructing their solvers, call each task's preprocess() manually.

4. Keep paired splits synchronized. For retrosynthesis, reset the same random

seed before splitting reaction and synthon datasets, then verify source

"sample id" sets agree across views and are disjoint between partitions.

5. Use TorchDrug collation. Use data.graph_collate or core.Engine;

generic PyTorch collation does not know how to pack TorchDrug graphs.

6. Match protein targets and views. EnzymeCommission and GeneOntology yield

a "targets" vector; use MultipleBinaryClassification with integer task IDs

and an explicit residue view for sequence encoders.

7. Separate model, task, and engine arguments. A common source of invented

code is passing task options to a model or passing raw models where a composed

task is required.

8. Validate generated chemistry. Treat model outputs as candidates, not as

experimentally valid or synthesizable compounds.

Troubleshooting

Installation or import failure

Check Python, PyTorch, torch-scatter, and torch-cluster as one compatibility

set. Most failures are binary-wheel mismatches, unsupported Python versions, or

attempts to use MPS.

Feature dimension mismatch

Build model dimensions from the loaded dataset:

• dataset.node_feature_dim
• dataset.edge_feature_dim
• dataset.num_bond_type
• `data

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