Related papers: Most Ligand-Based Classification Benchmarks Reward…

Many crucial problems in deep learning and statistical inference are caused by a variational gap, i.e., a difference between model evidence (log-likelihood) and evidence lower bound (ELBO). In particular, in a classical VAE setting that…

Molecular similarity plays a central role in ligand-based drug discovery, such as virtual screening, analog searching, and goal-directed molecular generation. However, traditional similarity measures, ranging from fingerprint-based Tanimoto…

Building a scalable machine learning system for unsupervised anomaly detection via representation learning is highly desirable. One of the prevalent methods is using a reconstruction error from variational autoencoder (VAE) via maximizing…

Binary classification rules based on covariates typically depend on simple loss functions such as zero-one misclassification. Some cases may require more complex loss functions. For example, individual-level monitoring of HIV-infected…

The study of model bias and variance with respect to decision boundaries is critically important in supervised classification. There is generally a tradeoff between the two, as fine-tuning of the decision boundary of a classification model…

Classification algorithms aim to predict an unknown label (e.g., a quality class) for a new instance (e.g., a product). Therefore, training samples (instances and labels) are used to deduct classification hypotheses. Often, it is relatively…

User attributes, such as gender and education, face severe incompleteness in social networks. In order to make this kind of valuable data usable for downstream tasks like user profiling and personalized recommendation, attribute inference…

We present a new flavor of Variational Autoencoder (VAE) that interpolates seamlessly between unsupervised, semi-supervised and fully supervised learning domains. We show that unlabeled datapoints not only boost unsupervised tasks, but also…

Cross-lingual word embeddings (CLWE) are often evaluated on bilingual lexicon induction (BLI). Recent CLWE methods use linear projections, which underfit the training dictionary, to generalize on BLI. However, underfitting can hinder…

As the number of fine tuning of pretrained models increased, understanding the bias of pretrained model is essential. However, there is little tool to analyse transformer architecture and the interpretation of the attention maps is still…

Protein-ligand binding prediction is a fundamental problem in AI-driven drug discovery. Prior work focused on supervised learning methods using a large set of binding affinity data for small molecules, but it is hard to apply the same…

Training state-of-the-art vision models has become prohibitively expensive for researchers and practitioners. For the sake of accessibility and resource reuse, it is important to focus on adapting these models to a variety of downstream…

An agent that is capable of predicting what happens next can perform a variety of tasks through planning with no additional training. Furthermore, such an agent can internally represent the complex dynamics of the real-world and therefore…

Audio-visual understanding is a rapidly evolving field that seeks to integrate and interpret information from both auditory and visual modalities. Despite recent advances in multi-modal learning, existing benchmarks often suffer from strong…

With the fast-growing number of classification models being produced every day, numerous model interpretation and comparison solutions have also been introduced. For example, LIME and SHAP can interpret what input features contribute more…

The promise of active learning (AL) is to reduce labelling costs by selecting the most valuable examples to annotate from a pool of unlabelled data. Identifying these examples is especially challenging with high-dimensional data (e.g.…

This work considers the problem of binary classification: given training data $x_1, \dots, x_n$ from a certain population, together with associated labels $y_1,\dots, y_n \in \left\{0,1 \right\}$, determine the best label for an element $x$…

The bias-variance trade-off is a central concept in supervised learning. In classical statistics, increasing the complexity of a model (e.g., number of parameters) reduces bias but also increases variance. Until recently, it was commonly…

Many active learning methods belong to the retraining-based approaches, which select one unlabeled instance, add it to the training set with its possible labels, retrain the classification model, and evaluate the criteria that we base our…

Semi-supervised learning is sought for leveraging the unlabelled data when labelled data is difficult or expensive to acquire. Deep generative models (e.g., Variational Autoencoder (VAE)) and semisupervised Generative Adversarial Networks…