Abstract: In many classification models, data is discretized to better estimate its distribution. Existing discretization methods often target at maximizing the discriminant power of discretized data, while overlooking the fact that the primary target of data discretization in classification is to improve the generalization performance. As a result, the data tend to be over-split into many small bins since the data without discretization retain the maximal discriminant information. Thus, we propose a Max-Dependency-Min-Divergence (MDmD) criterion that maximizes both the discriminant information and generalization ability of the discretized data. More specifically, the Max-Dependency criterion maximizes the statistical dependency between the discretized data and the classification variable while the Min-Divergence criterion explicitly minimizes the JS-divergence between the training data and the validation data for a given discretization scheme.

Abstract: The spread of hatred that was formerly limited to verbal communications has rapidly moved over the Internet. Social media and community forums that allow people to discuss and express their opinions are becoming platforms for the spreading of hate messages. Many countries have developed laws to avoid online hate speech. They hold the companies that run the social media responsible for their failure to eliminate hate speech. But as online content continues to grow, so does the spread of hate speech However, manual analysis of hate speech on online platforms is infeasible due to the huge amount of data as it is expensive and time consuming.

Quantum neural networks (QNNs), an interdisciplinary field of quantum computing and machine learning, have attracted tremendous research interests due to the specific quantum advantages. Despite lots of efforts developed in computer vision domain, one has not fully explored QNNs for the real-world graph property classification and evaluated them in the quantum device. To bridge the gap, we propose quantum graph convolutional networks (QuanGCN), which learns the local message passing among nodes with the sequence of crossing-gate quantum operations. To mitigate the inherent noises from modern quantum devices, we apply sparse constraint to sparsify the nodes' connections and relieve the error rate of quantum gates, and use skip connection to augment the quantum outputs with original node features to improve robustness. The experimental results show that our QuanGCN is functionally comparable or even superior than the classical algorithms on several benchmark graph datasets. The comprehensive evaluations in both simulator and real quantum machines demonstrate the applicability of QuanGCN to the future graph analysis problem.

In the future, powerful AI systems may be deployed in high-stakes settings, where a single failure could be catastrophic. One technique for improving AI safety in high-stakes settings is adversarial training, which uses an adversary to generate examples to train on in order to achieve better worst-case performance. In this work, we used a safe language generation task (``avoid injuries'') as a testbed for achieving high reliability through adversarial training. We created a series of adversarial training techniques -- including a tool that assists human adversaries -- to find and eliminate failures in a classifier that filters text completions suggested by a generator. In our task, we determined that we can set very conservative classifier thresholds without significantly impacting the quality of the filtered outputs. We found that adversarial training increased robustness to the adversarial attacks that we trained on -- doubling the time for our contractors to find adversarial examples both with our tool (from 13 to 26 minutes) and without (from 20 to 44 minutes) -- without affecting in-distribution performance. We hope to see further work in the high-stakes reliability setting, including more powerful tools for enhancing human adversaries and better ways to measure high levels of reliability, until we can confidently rule out the possibility of catastrophic deployment-time failures of powerful models.

Albeit the Dice loss is one of the dominant loss functions in medical image segmentation, most research omits a closer look at its derivative, i.e. the real motor of the optimization when using gradient descent. In this paper, we highlight the peculiar action of the Dice loss in the presence of missing or empty labels. First, we formulate a theoretical basis that gives a general description of the Dice loss and its derivative. It turns out that the choice of the reduction dimensions $\Phi$ and the smoothing term $\epsilon$ is non-trivial and greatly influences its behavior. We find and propose heuristic combinations of $\Phi$ and $\epsilon$ that work in a segmentation setting with either missing or empty labels. Second, we empirically validate these findings in a binary and multiclass segmentation setting using two publicly available datasets. We confirm that the choice of $\Phi$ and $\epsilon$ is indeed pivotal. With $\Phi$ chosen such that the reductions happen over a single batch (and class) element and with a negligible $\epsilon$, the Dice loss deals with missing labels naturally and performs similarly compared to recent adaptations specific for missing labels. With $\Phi$ chosen such that the reductions happen over multiple batch elements or with a heuristic value for $\epsilon$, the Dice loss handles empty labels correctly. We believe that this work highlights some essential perspectives and hope that it encourages researchers to better describe their exact implementation of the Dice loss in future work.

In MT evaluation, pairwise comparisons are conducted to identify the better system. In conducting the comparison, the experimenter must allocate a budget to collect Direct Assessment (DA) judgments. We provide a cost effective way to spend the budget, but show that typical budget sizes often do not allow for solid comparison. Taking the perspective that the basis of solid comparison is in achieving statistical significance, we study the power (rate of achieving significance) on a large collection of pairwise DA comparisons. Due to the nature of statistical estimation, power is low for differentiating less than 1-2 DA points, and to achieve a notable increase in power requires at least 2-3x more samples. Applying variance reduction alone will not yield these gains, so we must face the reality of undetectable differences and spending increases. In this context, we propose interim testing, an "early stopping" collection procedure that yields more power per judgment collected, which adaptively focuses the budget on pairs that are borderline significant. Interim testing can achieve up to a 27% efficiency gain when spending 3x the current budget, or 18% savings at the current evaluation power.

Fairness-aware mining of massive data streams is a growing and challenging concern in the contemporary domain of machine learning. Many stream learning algorithms are used to replace humans at critical decision-making points e.g., hiring staff, assessing credit risk, etc. This calls for handling massive incoming information with minimum response delay while ensuring fair and high quality decisions. Recent discrimination-aware learning methods are optimized based on overall accuracy. However, the overall accuracy is biased in favor of the majority class; therefore, state-of-the-art methods mainly diminish discrimination by partially or completely ignoring the minority class. In this context, we propose a novel adaptation of Na\"ive Bayes to mitigate discrimination embedded in the streams while maintaining high predictive performance for both the majority and minority classes. Our proposed algorithm is simple, fast, and attains multi-objective optimization goals. To handle class imbalance and concept drifts, a dynamic instance weighting module is proposed, which gives more importance to recent instances and less importance to obsolete instances based on their membership in minority or majority class. We conducted experiments on a range of streaming and static datasets and deduced that our proposed methodology outperforms existing state-of-the-art fairness-aware methods in terms of both discrimination score and balanced accuracy.

Identifying novel drug-target interactions (DTI) is a critical and rate limiting step in drug discovery. While deep learning models have been proposed to accelerate the identification process, we show that state-of-the-art models fail to generalize to novel (i.e., never-before-seen) structures. We first unveil the mechanisms responsible for this shortcoming, demonstrating how models rely on shortcuts that leverage the topology of the protein-ligand bipartite network, rather than learning the node features. Then, we introduce AI-Bind, a pipeline that combines network-based sampling strategies with unsupervised pre-training, allowing us to limit the annotation imbalance and improve binding predictions for novel proteins and ligands. We illustrate the value of AI-Bind by predicting drugs and natural compounds with binding affinity to SARS-CoV-2 viral proteins and the associated human proteins. We also validate these predictions via docking simulations and comparison with recent experimental evidence, and step up the process of interpreting machine learning prediction of protein-ligand binding by identifying potential active binding sites on the amino acid sequence. Overall, AI-Bind offers a powerful high-throughput approach to identify drug-target combinations, with the potential of becoming a powerful tool in drug discovery.

In my last post, I argued that AI has serious implications for choice architecture. At its most extreme, so-called hypernudging has the potential to continually adapt in ways that make it more difficult for human decision-makers to eschew the preferences of the choice architect. But might AI, even when there is no obvious attempt to nudge, potentially present undesired consequences for human decision-making? Let's start with a simple example. Many people rely on GPS to help them get from Point A to Point B, especially in unfamiliar areas.

With most technical fields, there exists a delay between fundamental academic research and practical industrial uptake. Whilst some sciences have robust and well-established processes for commercialisation, such as the pharmaceutical practice of regimented drug trials, other fields face transitory periods in which fundamental academic advancements diffuse gradually into the space of commerce and industry. For the still relatively young field of Automated/Autonomous Machine Learning (AutoML/AutonoML), that transitory period is under way, spurred on by a burgeoning interest from broader society. Yet, to date, little research has been undertaken to assess the current state of this dissemination and its uptake. Thus, this review makes two primary contributions to knowledge around this topic. Firstly, it provides the most up-to-date and comprehensive survey of existing AutoML tools, both open-source and commercial. Secondly, it motivates and outlines a framework for assessing whether an AutoML solution designed for real-world application is 'performant'; this framework extends beyond the limitations of typical academic criteria, considering a variety of stakeholder needs and the human-computer interactions required to service them. Thus, additionally supported by an extensive assessment and comparison of academic and commercial case-studies, this review evaluates mainstream engagement with AutoML in the early 2020s, identifying obstacles and opportunities for accelerating future uptake.