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Understanding the Evaluation — pykeen 1.11.2-dev documentation

This part of the tutorial is aimed to help you understand the evaluation of knowledge graph embeddings. In particular it explains rank-based evaluation metrics reported in pykeen.evaluation.RankBasedMetricResults.

Knowledge graph embedding are usually evaluated on the task of link prediction. To this end, an evaluation set of triples \(\mathcal{T}_{eval} \subset \mathcal{E} \times \mathcal{R} \times \mathcal{E}\) is provided, and for each triple \((h, r, t) \in \mathcal{T}_{eval}\) in this set, two tasks are solved:

• Right-Side In the right-side prediction task, a pair of head entity and relation are given and aim to predict the tail, i.e. \((h, r, ?)\). To this end, the knowledge graph embedding model is used to score each of the possible choices \((h, r, e)\) for \(e \in \mathcal{E}\). Higher scores indicate higher plausibility.

• Left-Side Analogously, in the left-side prediction task, a pair of relation and tail entity are provided and aim to predict the head, i.e. \((?, r, t)\). Again, each possible choice \((e, r, t)\) for \(e \in \mathcal{E}\) is scored according to the knowledge graph embedding model.

Note

Practically, many embedding models allow fast computation of all scores \((e, r, t)\) for all \(e \in \mathcal{E}\), than just passing the triples through the model’s score function. As an example, consider DistMult with the score function \(score(h,r,t)=\sum_{i=1}^d \mathbf{h}_i \cdot \mathbf{r}_i \cdot \mathbf{t}_i\). Here, all entities can be scored as candidate heads for a given tail and relation by first computing the element-wise product of tail and relation, and then performing a matrix multiplication with the matrix of all entity embeddings. # TODO: Link to section explaining this concept.

In the rank-based evaluation protocol, the scores are used to sort the list of possible choices by decreasing score, and determine the rank of the true choice, i.e. the index in the sorted list. Smaller ranks indicate better performance. Based on these individual ranks, which are obtained for each evaluation triple and each side of the prediction (left/right), there exist several aggregation measures to quantify the performance of a model in a single number.

Note

There are theoretical implications based on whether the indexing is 0-based or 1-based (natural). PyKEEN uses 1-based indexing to conform with related work.

As an example, consider we trained a KGEM on the countries dataset, e.g., using

from pykeen.datasets import get_dataset
from pykeen.pipeline import pipeline
dataset = get_dataset(dataset="countries")
result = pipeline(dataset=dataset, model="mure", random_seed=42, training_kwargs=dict(num_epochs=100))

During evaluation time, we now evaluate head and tail prediction, i.e., whether we can predict the correct head/tail entity from the remainder of a triple. The first triple in the test split of this dataset is [‘belgium’, ‘locatedin’, ‘europe’]. Thus, for tail prediction, we aim to answer [‘belgium’, ‘locatedin’, ?]. We can see the results using the prediction workflow:

from pykeen.predict import predict_target

df = predict_target(
    model=result.model,
    head="belgium",
    relation="locatedin",
    triples_factory=result.training,
)

which returns a dataframe of all tail candidate entities sorted according to the predicted score. The index in this sorted list is essentially the rank of the correct answer. Here is what the first 5 rows of this table look like:

tail_id

score

tail_label

265

-1.02144

western_europe

77

-1.7295

europe

69

-2.21642

eastern_europe

216

-2.32269

south-eastern_asia

173

-2.39417

northern_europe

Given the set of individual rank scores for each head/tail entity from evaluation triples, there are various aggregation metrics which summarize different aspects of the set of ranks into a single-figure number. For more details, please refer to their documentation.

While the aforementioned definition of the rank as “the index in the sorted list” is intuitive, it does not specify what happens when there are multiple choices with exactly the same score. Therefore, in previous work, different variants have been implemented, which yield different results in the presence of equal scores.

• The optimistic rank assumes that the true choice is on the first position of all those with equal score.

• The pessimistic rank assumes that the true choice is on the last position of all those with equal score.

• The realistic rank is the mean of the optimistic and the pessimistic rank, and moreover the expected value over all permutations respecting the sort order.

• The non-deterministic rank delegates the decision to the sort algorithm. Thus, the result depends on the internal tie breaking mechanism of the sort algorithm’s implementation.

PyKEEN supports the first three: optimistic, pessimistic and realistic. When only using a single score, the realistic score should be reported. The pessimistic and optimistic rank, or more specifically the deviation between both, can be used to detect whether a model predicts exactly equal scores for many choices. There are a few causes such as:

• finite-precision arithmetic in conjunction with explicitly using sigmoid activation

• clamping of scores, e.g. by using a ReLU activation or similar.

Besides the different rank definitions, PyKEEN also report scores for the individual side predictions.

Side

Explanation

head

The rank-based metric evaluated only for the head / left-side prediction.

tail

The rank-based metric evaluated only for the tail / right-side prediction.

both

The rank-based metric evaluated on both predictions.

By default, “both” is often used in publications. The side-specific scores can however often give access to interesting insights, such as the difference in difficulty of predicting a head/tail given the rest, or the model’s incapability to solve of one the tasks.

Real graphs often are scale-free, i.e., there are a few nodes / entities which have a high degree, often called hub, while the majority of nodes has only a few neighbors. This also impacts the evaluation triples: since the hub nodes occur in a large number of triples, they are also more likely to be part of evaluation triples. Thus, performing well on triples containing hub entities contributes strongly to the overall performance.

As an example, we can inspect the pykeen.datasets.WD50KT dataset, where a single (relation, tail)-combination, (“instance of”, “human”), is present in 699 evaluation triples.

from pykeen.datasets import get_dataset
ds = get_dataset(dataset="wd50kt")
unique_relation_tail, counts = dataset.testing.mapped_triples[:, 1:].unique(return_counts=True, dim=0)
# c = 699
c = counts.max()
r, t = unique_relation_tail[counts.argmax()]
# https://www.wikidata.org/wiki/Q5 -> "human"
t = dataset.testing.entity_id_to_label[t.item()]
# https://www.wikidata.org/wiki/Property:P31 -> "instance of"
r = dataset.testing.relation_id_to_label[r.item()]

There are arguments that we want these entities to have a strong effect on evaluation: since they occur often, they are seemingly important, and thus evaluation should reflect that. However, sometimes we also do not want to have this effect, but rather measure the performance evenly across nodes. A similar phenomenon also exists in multi-class classification with imbalanced classes, where frequent classes can dominate performance measures. In similar vein to the macro \(F_1\)-score (cf. sklearn.metrics.f1_score()) known from this area, PyKEEN implements a pykeen.evaluation.MacroRankBasedEvaluator, which ensure that triples are weighted such that each unique ranking task, e.g., a (head, relation)-pair for tail prediction, contributes evenly.

Technically, we solve the task by implemented variants of existing rank-based metrics which support weighting individual ranks differently. Moreover, the evaluator computes weights inversely proportional to the “query” part of the ranking task, i.e., e.g., (head, relation) for tail prediction.

The rank-based evaluation allows using the “filtered setting”, proposed by [bordes2013], which is enabled by default. When evaluating the tail prediction for a triple \((h, r, t)\), i.e. scoring all triples \((h, r, e)\), there may be additional known triples \((h, r, t')\) for \(t \neq t'\). If the model predicts a higher score for \((h, r, t')\), the rank will increase, and hence the measured model performance will decrease. However, giving \((h, r, t')\) a high score (and thus a low rank) is desirable since it is a true triple as well. Thus, the filtered evaluation setting ignores for a given triple \((h, r, t)\) the scores of all other known true triples \((h, r, t')\).

Below, we present the philosophy from [bordes2013] and how it is implemented in PyKEEN:

During training/optimization with pykeen.hpo.hpo_pipeline(), the set of known positive triples comprises the training and validation sets. After optimization is finished and the final evaluation is done, the set of known positive triples comprises the training, validation, and testing set. PyKEEN explicitly does not use test triples for filtering during HPO to avoid any test leakage.

When early stopping is used during training, it periodically uses the validation set for calculating the loss and evaluation metrics. During this evaluation, the set of known positive triples comprises the training and validation sets. When final evaluation is done with the testing set, the set of known positive triples comprises the training, validation, and testing set. PyKEEN explicitly does not use test triples for filtering when early stopping is being used to avoid any test leakage.

During vanilla training with the pykeen.pipeline.pipeline() that has no optimization, no early stopping, nor any post-hoc choices using the validation set, the set of known positive triples comprises the training and testing sets. This scenario is very atypical, and regardless, should be augmented with the validation triples to make it more comparable to other published results that do not consider this scenario.

In case the validation triples should not be filtered when evaluating the test dataset, the argument filter_validation_when_testing=False can be passed to either the pykeen.hpo.hpo_pipeline() or pykeen.pipeline.pipeline().

If you’re rolling your own pipeline, you should keep the following in mind: the pykeen.evaluation.Evaluator when in the filtered setting with filtered=True will always use the evaluation set (regardless of whether it is the testing set or validation set) for filtering. Any other triples that should be filtered should be passed to additional_filter_triples in pykeen.evaluation.Evaluator.evaluate(). Typically, this minimally includes the training triples. With the [bordes2013] technique where the testing set is used for evaluation, the additional_filter_triples should include both the training triples and validation triples as in the following example:

from pykeen.datasets import FB15k237
from pykeen.evaluation import RankBasedEvaluator
from pykeen.models import TransE

# Get FB15k-237 dataset
dataset = FB15k237()

# Define model
model = TransE(
    triples_factory=dataset.training,
)

# Train your model (code is omitted for brevity)
...

# Define evaluator
evaluator = RankBasedEvaluator(
    filtered=True,  # Note: this is True by default; we're just being explicit
)

# Evaluate your model with not only testing triples,
# but also filter on validation triples
results = evaluator.evaluate(
    model=model,
    mapped_triples=dataset.testing.mapped_triples,
    additional_filter_triples=[
        dataset.training.mapped_triples,
        dataset.validation.mapped_triples,
    ],
)

Sometimes, we are only interested in a certain set of entities and/or relations, \(\mathcal{E}_I \subset \mathcal{E}\) and \(\mathcal{R}_I \subset \mathcal{R}\) respectively, but have additional information available in form of triples with other entities/relations. As an example, we would like to predict whether an actor stars in a movie. Thus, we are only interested in the relation stars_in between entities which are actors/movies. However, we may have additional information available, e.g. who directed the movie, or the movie’s language, which may help in the prediction task. Thus, we would like to train the model on the full dataset including all available relations and entities, but restrict the evaluation to the task we are aiming at.

In order to restrict the evaluation, we proceed as follows:

1. We filter the evaluation triples \(\mathcal{T}_{eval}\) to contain only those triples which are of interest, i.e. \(\mathcal{T}_{eval}' = \{(h, r, t) \in \mathcal{T}_{eval} \mid h, t \in \mathcal{E}_I, r \in \mathcal{R}_I\}\)

2. During tail prediction/evaluation for a triple \((h, r, t)\), we restrict the candidate tail entity \(t'\) to \(t' \in \mathcal{E}_{eval}\). Similarly for head prediction/evaluation, we restrict the candidate head entity \(h'\) to \(h' \in \mathcal{E}_{eval}\)

The pykeen.datasets.Hetionet is a biomedical knowledge graph containing drugs, genes, diseases, other biological entities, and their interrelations. It was described by Himmelstein et al. in Systematic integration of biomedical knowledge prioritizes drugs for repurposing to support drug repositioning, which translates to the link prediction task between drug and disease nodes.

The edges in the graph are listed here, but we will focus on only the compound treat disease (CtD) and compound palliates disease (CpD) relations during evaluation. This can be done with the following:

from pykeen.pipeline import pipeline

evaluation_relation_whitelist = {'CtD', 'CpD'}
pipeline_result = pipeline(
    dataset='Hetionet',
    model='RotatE',
    evaluation_relation_whitelist=evaluation_relation_whitelist,
)

By restricting evaluation to the edges of interest, models more appropriate for drug repositioning can be identified during hyper-parameter optimization instead of models that are good at predicting all types of relations. The HPO pipeline accepts the same arguments:

from pykeen.hpo import hpo_pipeline

evaluation_relation_whitelist = {'CtD', 'CpD'}
hpo_pipeline_result = hpo_pipeline(
    n_trials=30,
    dataset='Hetionet',
    model='RotatE',
    evaluation_relation_whitelist=evaluation_relation_whitelist,
)

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