Open set recognition (OSR) is the problem of classifying the known classes, meanwhile identifying the unknown classes when the collected samples cannot exhaust all the classes. There are many applications for the OSR problem. For instance, the frequently emerged new malware classes require a system that can classify the known classes and identify the unknown malware classes. In this paper, we propose an add-on extension for loss functions in neural networks to address the OSR problem. Our loss extension leverages the neural network to find polar representations for the known classes so that the representations of the known and the unknown classes become more effectively separable. Our contributions include: First, we introduce an extension that can be incorporated into different loss functions to find more discriminative representations. Second, we show that the proposed extension can significantly improve the performances of two different types of loss functions on datasets from two different domains. Third, we show that with the proposed extension, one loss function outperforms the others in terms of training time and model accuracy.

Research in adversarial machine learning has shown how the performance of machine learning models can be seriously compromised by injecting even a small fraction of poisoning points into the training data. While the effects on model accuracy of such poisoning attacks have been widely studied, their potential effects on other model performance metrics remain to be evaluated. In this work, we introduce an optimization framework for poisoning attacks against algorithmic fairness, and develop a gradient-based poisoning attack aimed at introducing classification disparities among different groups in the data. We empirically show that our attack is effective not only in the white-box setting, in which the attacker has full access to the target model, but also in a more challenging black-box scenario in which the attacks are optimized against a substitute model and then transferred to the target model. We believe that our findings pave the way towards the definition of an entirely novel set of adversarial attacks targeting algorithmic fairness in different scenarios, and that investigating such vulnerabilities will help design more robust algorithms and countermeasures in the future.

The evaluation metric is used to measure the performance of a machine learning model. A correct choice of an evaluation metric is very essential for a model. This article will cover all the metrics used in classification and regression machine learning models. For a classification machine learning algorithm, the output of the model can be a target class label or probability score. The different evaluation metric is used for these two approaches.

Computer-aided drug discovery is an essential component of modern drug development. Therein, deep learning has become an important tool for rapid screening of billions of molecules in silico for potential hits containing desired chemical features. Despite its importance, substantial challenges persist in training these models, such as severe class imbalance, high decision thresholds, and lack of ground truth labels in some datasets. In this work we argue in favor of directly optimizing the receiver operating characteristic (ROC) in such cases, due to its robustness to class imbalance, its ability to compromise over different decision thresholds, certain freedom to influence the relative weights in this compromise, fidelity to typical benchmarking measures, and equivalence to positive/unlabeled learning. We also propose new training schemes (coherent mini-batch arrangement, and usage of out-of-batch samples) for cost functions based on the ROC, as well as a cost function based on the logAUC metric that facilitates early enrichment (i.e. improves performance at high decision thresholds, as often desired when synthesizing predicted hit compounds). We demonstrate that these approaches outperform standard deep learning approaches on a series of PubChem high-throughput screening datasets that represent realistic and diverse drug discovery campaigns on major drug target families.

Deep neural networks (DNNs) have become the de facto learning mechanism in different domains. Their tendency to perform unreliably on out-of-distribution (OOD) inputs hinders their adoption in critical domains. Several approaches have been proposed for detecting OOD inputs. However, existing approaches still lack robustness. In this paper, we shed light on the robustness of OOD detection (OODD) approaches by revealing the important role of optimization methods. We show that OODD approaches are sensitive to the type of optimization method used during training deep models. Optimization methods can provide different solutions to a non-convex problem and so these solutions may or may not satisfy the assumptions (e.g., distributions of deep features) made by OODD approaches. Furthermore, we propose a robustness score that takes into account the role of optimization methods. This provides a sound way to compare OODD approaches. In addition to comparing several OODD approaches using our proposed robustness score, we demonstrate that some optimization methods provide better solutions for OODD approaches.

Machine learning inform an increasingly large number of critical decisions in diverse settings. They assist medical diagnosis (McKinney et al., 2020), guide policing (Meijer and Wessels, 2019), and power credit scoring systems (Tsai and Wu, 2008). While they have demonstrated their value in many sectors, they are prone to unwanted biases, leading to discrimination against protected subgroups within the population. For example, recent studies have revealed biases in predictive policing and criminal sentencing systems (Meijer and Wessels, 2019; Chouldechova, 2017). The blossoming body of research in algorithmic fairness aims to study and address this issue by introducing novel algorithms guaranteeing a certain level of non-discrimination in the predictions.

Much of biomedical and healthcare data is encoded in discrete, symbolic form such as text and medical codes. There is a wealth of expert-curated biomedical domain knowledge stored in knowledge bases and ontologies, but the lack of reliable methods for learning knowledge representation has limited their usefulness in machine learning applications. While text-based representation learning has significantly improved in recent years through advances in natural language processing, attempts to learn biomedical concept embeddings so far have been lacking. A recent family of models called knowledge graph embeddings have shown promising results on general domain knowledge graphs, and we explore their capabilities in the biomedical domain. We train several state-of-the-art knowledge graph embedding models on the SNOMED-CT knowledge graph, provide a benchmark with comparison to existing methods and in-depth discussion on best practices, and make a case for the importance of leveraging the multi-relational nature of knowledge graphs for learning biomedical knowledge representation. The embeddings, code, and materials will be made available to the communitY.

For many tasks, the reward function is too complex to be specified procedurally, and must instead be learned from user data. Prior work has evaluated learned reward functions by examining rollouts from a policy optimized for the learned reward. However, this method cannot distinguish between the learned reward function failing to reflect user preferences, and the reinforcement learning algorithm failing to optimize the learned reward. Moreover, the rollout method is highly sensitive to details of the environment the learned reward is evaluated in, which often differ in the deployment environment. To address these problems, we introduce the Equivalent-Policy Invariant Comparison (EPIC) distance to quantify the difference between two reward functions directly, without training a policy. We prove EPIC is invariant on an equivalence class of reward functions that always induce the same optimal policy. Furthermore, we find EPIC can be precisely approximated and is more robust than baselines to the choice of visitation distribution. Finally, we find that the EPIC distance of learned reward functions to the ground-truth reward is predictive of the success of training a policy, even in different transition dynamics.

In data sequences measured over space or time, an important problem is accurate detection of abrupt changes. In partially labeled data, it is important to correctly predict presence/absence of changes in positive/negative labeled regions, in both the train and test sets. One existing dynamic programming algorithm is designed for prediction in unlabeled test regions (and ignores the labels in the train set); another is for accurate fitting of train labels (but does not predict changepoints in unlabeled test regions). We resolve these issues by proposing a new optimal changepoint detection model that is guaranteed to fit the labels in the train data, and can also provide predictions of unlabeled changepoints in test data. We propose a new dynamic programming algorithm, Labeled Optimal Partitioning (LOPART), and we provide a formal proof that it solves the resulting non-convex optimization problem. We provide theoretical and empirical analysis of the time complexity of our algorithm, in terms of the number of labels and the size of the data sequence to segment. Finally, we provide empirical evidence that our algorithm is more accurate than the existing baselines, in terms of train and test label error.

We derive a family of loss functions to train models in the presence of sampling bias. Examples are when the prevalence of a pathology differs from its sampling rate in the training dataset, or when a machine learning practioner rebalances their training dataset. Sampling bias causes large discrepancies between model performance in the lab and in more realistic settings. It is omnipresent in medical imaging applications, yet is often overlooked at training time or addressed on an ad-hoc basis. Our approach is based on Bayesian risk minimization. For arbitrary likelihood models we derive the associated bias corrected loss for training, exhibiting a direct connection to information gain. The approach integrates seamlessly in the current paradigm of (deep) learning using stochastic backpropagation and naturally with Bayesian models. We illustrate the methodology on case studies of lung nodule malignancy grading.