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Register a new userPositive and Unlabeled Learning through Negative Selection and Imbalance-aware Classification
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Motivated by applications in protein function prediction, we consider a challenging supervised classification setting in which positive labels are scarce and there are no explicit negative labels. The learning algorithm must thus select which unlabeled examples to use as negative training points, possibly ending up with an unbalanced learning problem. We address these issues by proposing an algorithm that combines active learning (for selecting negative examples) with imbalance-aware learning (for mitigating the label imbalance). In our experiments we observe that these two techniques operate synergistically, outperforming state-of-the-art methods on standard protein function prediction benchmarks.
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Learning reward functions from data is a promising path towards achieving scalable Reinforcement Learning (RL) for robotics. However, a major challenge in training agents from learned reward models is that the agent can learn to exploit errors in the reward model to achieve high reward behaviors that do not correspond to the intended task. These reward delusions can lead to unintended and even dangerous behaviors. On the other hand, adversarial imitation learning frameworks tend to suffer the opposite problem, where the discriminator learns to trivially distinguish agent and expert behavior, resulting in reward models that produce low reward signal regardless of the input state. In this paper, we connect these two classes of reward learning methods to positive-unlabeled (PU) learning, and we show that by applying a large-scale PU learning algorithm to the reward learning problem, we can address both the reward under- and over-estimation problems simultaneously. Our approach drastically improves both GAIL and supervised reward learning, without any additional assumptions.
This paper defines a positive and unlabeled classification problem for standard GANs, which then leads to a novel technique to stabilize the training of the discriminator in GANs. Traditionally, real data are taken as positive while generated data are negative. This positive-negative classification criterion was kept fixed all through the learning process of the discriminator without considering the gradually improved quality of generated data, even if they could be more realistic than real data at times. In contrast, it is more reasonable to treat the generated data as unlabeled, which could be positive or negative according to their quality. The discriminator is thus a classifier for this positive and unlabeled classification problem, and we derive a new Positive-Unlabeled GAN (PUGAN). We theoretically discuss the global optimality the proposed model will achieve and the equivalent optimization goal. Empirically, we find that PUGAN can achieve comparable or even better performance than those sophisticated discriminator stabilization methods.
Learning from positive and unlabeled data (PU learning) is prevalent in practical applications where only a couple of examples are positively labeled. Previous PU learning studies typically rely on existing samples such that the data distribution is not extensively explored. In this work, we propose a simple yet effective data augmentation method, coined~algo, based on emph{consistency regularization} which provides a new perspective of using PU data. In particular, the proposed~algo~incorporates supervised and unsupervised consistency training to generate augmented data. To facilitate supervised consistency, reliable negative examples are mined from unlabeled data due to the absence of negative samples. Unsupervised consistency is further encouraged between unlabeled datapoints. In addition,~algo~reduces margin loss between positive and unlabeled pairs, which explicitly optimizes AUC and yields faster convergence. Finally, we conduct a series of studies to demonstrate the effectiveness of consistency regularization. We examined three kinds of reliable negative mining methods. We show that~algo~achieves an averaged improvement of classification error from 16.49 to 13.09 on the CIFAR-10 dataset across different positive data amount.
Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular properties implicitly, existing works can hardly capture structural or property changes and complex structure, with much smaller atom vocabulary and highly frequent atoms. In this paper, we propose the Contrastive Knowledge-aware GNN (CKGNN) for self-supervised molecular representation learning to fuse domain knowledge into molecular graph representation. We explicitly encode domain knowledge via knowledge-aware molecular encoder under the contrastive learning framework, ensuring that the generated molecular embeddings equipped with chemical domain knowledge to distinguish molecules with similar chemical formula but dissimilar functions. Extensive experiments on 8 public datasets demonstrate the effectiveness of our model with a 6% absolute improvement on average against strong competitors. Ablation study and further investigation also verify the best of both worlds: incorporation of chemical domain knowledge into self-supervised learning.
Positive-Unlabeled (PU) learning is an analog to supervised binary classification for the case when only the positive sample is clean, while the negative sample is contaminated with latent instances of positive class and hence can be considered as an unlabeled mixture. The objectives are to classify the unlabeled sample and train an unbiased PN classifier, which generally requires to identify the mixing proportions of positives and negatives first. Recently, unbiased risk estimation framework has achieved state-of-the-art performance in PU learning. This approach, however, exhibits two major bottlenecks. First, the mixing proportions are assumed to be identified, i.e. known in the domain or estimated with additional methods. Second, the approach relies on the classifier being a neural network. In this paper, we propose DEDPUL, a method that solves PU Learning without the aforementioned issues. The mechanism behind DEDPUL is to apply a computationally cheap post-processing procedure to the predictions of any classifier trained to distinguish positive and unlabeled data. Instead of assuming the proportions to be identified, DEDPUL estimates them alongside with classifying unlabeled sample. Experiments show that DEDPUL outperforms the current state-of-the-art in both proportion estimation and PU Classification.
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