This document outlines some of the common mistakes that occur when using machine learning, and what can be done to avoid them. Whilst it should be accessible to anyone with a basic understanding of machine learning techniques, it was originally written for research students, and focuses on issues that are of particular concern within academic research, such as the need to do rigorous comparisons and reach valid conclusions. It covers five stages of the machine learning process: what to do before model building, how to reliably build models, how to robustly evaluate models, how to compare models fairly, and how to report results.

With growing concerns regarding bias and discrimination in predictive models, the AI community has increasingly focused on assessing AI system trustworthiness. Conventionally, trustworthy AI literature relies on the probabilistic framework and calibration as prerequisites for trustworthiness. In this work, we depart from this viewpoint by proposing a novel trust framework inspired by the philosophy literature on trust. We present a precise mathematical definition of trustworthiness, termed $\mathcal{U}$-trustworthiness, specifically tailored for a subset of tasks aimed at maximizing a utility function. We argue that a model's $\mathcal{U}$-trustworthiness is contingent upon its ability to maximize Bayes utility within this task subset. Our first set of results challenges the probabilistic framework by demonstrating its potential to favor less trustworthy models and introduce the risk of misleading trustworthiness assessments. Within the context of $\mathcal{U}$-trustworthiness, we prove that properly-ranked models are inherently $\mathcal{U}$-trustworthy. Furthermore, we advocate for the adoption of the AUC metric as the preferred measure of trustworthiness. By offering both theoretical guarantees and experimental validation, AUC enables robust evaluation of trustworthiness, thereby enhancing model selection and hyperparameter tuning to yield more trustworthy outcomes.

Large scale analytics engines have become a core dependency for modern data-driven enterprises to derive business insights and drive actions. These engines support a large number of analytic jobs processing huge volumes of data on a daily basis, and workloads are often inundated with overlapping computations across multiple jobs. Reusing common computation is crucial for efficient cluster resource utilization and reducing job execution time. Detecting common computation is the first and key step for reducing this computational redundancy. However, detecting equivalence on large-scale analytics engines requires efficient and scalable solutions that are fully automated. In addition, to maximize computation reuse, equivalence needs to be detected at the semantic level instead of just the syntactic level (i.e., the ability to detect semantic equivalence of seemingly different-looking queries). Unfortunately, existing solutions fall short of satisfying these requirements. In this paper, we take a major step towards filling this gap by proposing GEqO, a portable and lightweight machine-learning-based framework for efficiently identifying semantically equivalent computations at scale. GEqO introduces two machine-learning-based filters that quickly prune out nonequivalent subexpressions and employs a semi-supervised learning feedback loop to iteratively improve its model with an intelligent sampling mechanism. Further, with its novel database-agnostic featurization method, GEqO can transfer the learning from one workload and database to another. Our extensive empirical evaluation shows that, on TPC-DS-like queries, GEqO yields significant performance gains-up to 200x faster than automated verifiers-and finds up to 2x more equivalences than optimizer and signature-based equivalence detection approaches.

This work, in a pioneering approach, attempts to build a biometric system that works purely based on the fluid mechanics governing exhaled breath. We test the hypothesis that the structure of turbulence in exhaled human breath can be exploited to build biometric algorithms. This work relies on the idea that the extrathoracic airway is unique for every individual, making the exhaled breath a biomarker. Methods including classical multi-dimensional hypothesis testing approach and machine learning models are employed in building user authentication algorithms, namely user confirmation and user identification. A user confirmation algorithm tries to verify whether a user is the person they claim to be. A user identification algorithm tries to identify a user's identity with no prior information available. A dataset of exhaled breath time series samples from 94 human subjects was used to evaluate the performance of these algorithms. The user confirmation algorithms performed exceedingly well for the given dataset with over $97\%$ true confirmation rate. The machine learning based algorithm achieved a good true confirmation rate, reiterating our understanding of why machine learning based algorithms typically outperform classical hypothesis test based algorithms. The user identification algorithm performs reasonably well with the provided dataset with over $50\%$ of the users identified as being within two possible suspects. We show surprisingly unique turbulent signatures in the exhaled breath that have not been discovered before. In addition to discussions on a novel biometric system, we make arguments to utilise this idea as a tool to gain insights into the morphometric variation of extrathoracic airway across individuals. Such tools are expected to have future potential in the area of personalised medicines.

Causal inference is a crucial goal of science, enabling researchers to arrive at meaningful conclusions regarding the predictions of hypothetical interventions using observational data. Path models, Structural Equation Models (SEMs), and, more generally, Directed Acyclic Graphs (DAGs), provide a means to unambiguously specify assumptions regarding the causal structure underlying a phenomenon. Unlike DAGs, which make very few assumptions about the functional and parametric form, SEM assumes linearity. This can result in functional misspecification which prevents researchers from undertaking reliable effect size estimation. In contrast, we propose Super Learner Equation Modeling, a path modeling technique integrating machine learning Super Learner ensembles. We empirically demonstrate its ability to provide consistent and unbiased estimates of causal effects, its competitive performance for linear models when compared with SEM, and highlight its superiority over SEM when dealing with non-linear relationships. We provide open-source code, and a tutorial notebook with example usage, accentuating the easy-to-use nature of the method.

A clinical artificial intelligence (AI) system is often validated on a held-out set of data which it has not been exposed to before (e.g., data from a different hospital with a distinct electronic health record system). This evaluation process is meant to mimic the deployment of an AI system on data in the wild; those which are currently unseen by the system yet are expected to be encountered in a clinical setting. However, when data in the wild differ from the held-out set of data, a phenomenon referred to as distribution shift, and lack ground-truth annotations, it becomes unclear the extent to which AI-based findings can be trusted on data in the wild. Here, we introduce SUDO, a framework for evaluating AI systems without ground-truth annotations. SUDO assigns temporary labels to data points in the wild and directly uses them to train distinct models, with the highest performing model indicative of the most likely label. Through experiments with AI systems developed for dermatology images, histopathology patches, and clinical reports, we show that SUDO can be a reliable proxy for model performance and thus identify unreliable predictions. We also demonstrate that SUDO informs the selection of models and allows for the previously out-of-reach assessment of algorithmic bias for data in the wild without ground-truth annotations. The ability to triage unreliable predictions for further inspection and assess the algorithmic bias of AI systems can improve the integrity of research findings and contribute to the deployment of ethical AI systems in medicine.

Quantification (variously called learning to quantify or class prevalence estimation) is the area of supervised machine learning concerned with estimating the percentages of instances from a population (hereafter, a bag of examples) belonging to each of the classes of interest [González et al., 2017, Esuli et al., 2023]. Quantification finds applications in many disciplines, like the social sciences, epidemiology, or market research, in which the interest lies at the aggregate level, i.e., in which inferring characteristics of the single individual (e.g., via classification, or via regression) is of little concern since knowing group-level information is all we need. Despite the fact that binary quantification (i.e., the setting in which the classes of interest are positive vs. negative) has been, by far, the most studied scenario in the quantification literature [Card and Smith, 2018, Forman, 2008, Bella et al., 2010, Esuli and Sebastiani, 2015, Hassan et al., 2020, Moreo and Sebastiani, 2021], the truth is that many of the applications of quantification naturally arise in the multiclass regime, i.e., in cases in which there are more than two mutually exclusive classes. Examples of multiclass settings are ubiquitous, and may include the allocation of human resources to different departments in a company [Forman, 2005], the analysis of different phytoplankton species that could exist in a water sample [González et al., 2019], or the analysis of the various causes of death studied in verbal autopsies [King and Lu, 2008], to name a few. A more concrete example could consist of providing answers to questions like: "What is the percentage of tweets conveying positive, neutral, and negative opinions concerning a specific hashtag?"

Real-time safety metrics are important for the automated driving system (ADS) to assess the risk of driving situations and to assist the decision-making. Although a number of real-time safety metrics have been proposed in the literature, systematic performance evaluation of these safety metrics has been lacking. As different behavioral assumptions are adopted in different safety metrics, it is difficult to compare the safety metrics and evaluate their performance. To overcome this challenge, in this study, we propose an evaluation framework utilizing logged vehicle trajectory data, in that vehicle trajectories for both subject vehicle (SV) and background vehicles (BVs) are obtained and the prediction errors caused by behavioral assumptions can be eliminated. Specifically, we examine whether the SV is in a collision unavoidable situation at each moment, given all near-future trajectories of BVs. In this way, we level the ground for a fair comparison of different safety metrics, as a good safety metric should always alarm in advance to the collision unavoidable moment. When trajectory data from a large number of trips are available, we can systematically evaluate and compare different metrics' statistical performance. In the case study, three representative real-time safety metrics, including the time-to-collision (TTC), the PEGASUS Criticality Metric (PCM), and the Model Predictive Instantaneous Safety Metric (MPrISM), are evaluated using a large-scale simulated trajectory dataset. The proposed evaluation framework is important for researchers, practitioners, and regulators to characterize different metrics, and to select appropriate metrics for different applications. Moreover, by conducting failure analysis on moments when a safety metric failed, we can identify its potential weaknesses which are valuable for its potential refinements and improvements.

Neural networks (NNs) are increasingly used in always-on safety-critical applications deployed on hardware accelerators (NN-HAs) employing various memory technologies. Reliable continuous operation of NN is essential for safety-critical applications. During online operation, NNs are susceptible to single and multiple permanent and soft errors due to factors such as radiation, aging, and thermal effects. Explicit NN-HA testing methods cannot detect transient faults during inference, are unsuitable for always-on applications, and require extensive test vector generation and storage. Therefore, in this paper, we propose the \emph{uncertainty fingerprint} approach representing the online fault status of NN. Furthermore, we propose a dual head NN topology specifically designed to produce uncertainty fingerprints and the primary prediction of the NN in \emph{a single shot}. During the online operation, by matching the uncertainty fingerprint, we can concurrently self-test NNs with up to $100\%$ coverage with a low false positive rate while maintaining a similar performance of the primary task. Compared to existing works, memory overhead is reduced by up to $243.7$ MB, multiply and accumulate (MAC) operation is reduced by up to $10000\times$, and false-positive rates are reduced by up to $89\%$.

Visual obstacle discovery is a key step towards autonomous navigation of indoor mobile robots. Successful solutions have many applications in multiple scenes. One of the exceptions is the reflective ground. In this case, the reflections on the floor resemble the true world, which confuses the obstacle discovery and leaves navigation unsuccessful. We argue that the key to this problem lies in obtaining discriminative features for reflections and obstacles. Note that obstacle and reflection can be separated by the ground plane in 3D space. With this observation, we firstly introduce a pre-calibration based ground detection scheme that uses robot motion to predict the ground plane. Due to the immunity of robot motion to reflection, this scheme avoids failed ground detection caused by reflection. Given the detected ground, we design a ground-pixel parallax to describe the location of a pixel relative to the ground. Based on this, a unified appearance-geometry feature representation is proposed to describe objects inside rectangular boxes. Eventually, based on segmenting by detection framework, an appearance-geometry fusion regressor is designed to utilize the proposed feature to discover the obstacles. It also prevents our model from concentrating too much on parts of obstacles instead of whole obstacles. For evaluation, we introduce a new dataset for Obstacle on Reflective Ground (ORG), which comprises 15 scenes with various ground reflections, a total of more than 200 image sequences and 3400 RGB images. The pixel-wise annotations of ground and obstacle provide a comparison to our method and other methods. By reducing the misdetection of the reflection, the proposed approach outperforms others. The source code and the dataset will be available at https://github.com/XuefengBUPT/IndoorObstacleDiscovery-RG.