This lecture note is intended to prepare early-year master's and PhD students in data science or a related discipline with foundational ideas in machine learning. It starts with basic ideas in modern machine learning with classification as a main target task. These basic ideas include loss formulation, backpropagation, stochastic gradient descent, generalization, model selection as well as fundamental blocks of artificial neural networks. Based on these basic ideas, the lecture note explores in depth the probablistic approach to unsupervised learning, covering directed latent variable models, product of experts, generative adversarial networks and autoregressive models. Finally, the note ends by covering a diverse set of further topics, such as reinforcement learning, ensemble methods and meta-learning. After reading this lecture note, a student should be ready to embark on studying and researching more advanced topics in machine learning and more broadly artificial intelligence.
Marcel Hirt, Domenico Campolo, Victoria Leong
et al.
Devising deep latent variable models for multi-modal data has been a long-standing theme in machine learning research. Multi-modal Variational Autoencoders (VAEs) have been a popular generative model class that learns latent representations that jointly explain multiple modalities. Various objective functions for such models have been suggested, often motivated as lower bounds on the multi-modal data log-likelihood or from information-theoretic considerations. To encode latent variables from different modality subsets, Product-of-Experts (PoE) or Mixture-of-Experts (MoE) aggregation schemes have been routinely used and shown to yield different trade-offs, for instance, regarding their generative quality or consistency across multiple modalities. In this work, we consider a variational objective that can tightly approximate the data log-likelihood. We develop more flexible aggregation schemes that avoid the inductive biases in PoE or MoE approaches by combining encoded features from different modalities based on permutation-invariant neural networks. Our numerical experiments illustrate trade-offs for multi-modal variational objectives and various aggregation schemes. We show that our variational objective and more flexible aggregation models can become beneficial when one wants to approximate the true joint distribution over observed modalities and latent variables in identifiable models.
Tim G. J. Rudner, Freddie Bickford Smith, Qixuan Feng
et al.
Sequential Bayesian inference over predictive functions is a natural framework for continual learning from streams of data. However, applying it to neural networks has proved challenging in practice. Addressing the drawbacks of existing techniques, we propose an optimization objective derived by formulating continual learning as sequential function-space variational inference. In contrast to existing methods that regularize neural network parameters directly, this objective allows parameters to vary widely during training, enabling better adaptation to new tasks. Compared to objectives that directly regularize neural network predictions, the proposed objective allows for more flexible variational distributions and more effective regularization. We demonstrate that, across a range of task sequences, neural networks trained via sequential function-space variational inference achieve better predictive accuracy than networks trained with related methods while depending less on maintaining a set of representative points from previous tasks.
Skin lesion analysis is a tedious and challenging task, thus, in this research the suitability of employing machine learning or deep learning approaches for automatic lesion segmentation on dermoscopic skin cancer images is determined. The segmented region can assist clinical experts in understanding the complex lesion structure and internal pattern to find the correct skin cancer type for its early diagnosis and prevention. In this study, I present two methodologies for performing lesion segmentation: machine learning-based optimized K-means with Firefly Algorithm (FA) and Convolutional Neural Network (CNN). In the first model, the FA is hybridized with K-means clustering based on the novel average intensity fitness function to optimize the segmentation map. It is observed in the experimental results that the K-means algorithm may lead to poor results due to the wrong selection of initial centroid value, thus FA is hybridized into it to improve the performance. The second model is an enhanced encoder-decoder-based CNN framework implemented in an end-to-end fashion. These two models are compared to understand whether machine learning or deep learning is suitable to perform medical image segmentation based on a few performance metrics such as accuracy, Intersection over Union (IoU), and DICE index. These methods are evaluated and compared on two benchmark datasets provided by the International Skin Imaging Collaboration (ISIC) named ISIC 2016 [1] and ISIC 2017 [2]. Experimental results showed that the CNN model outperformed the machine learning model with an accuracy difference of 7.98% on ISIC 2016, and 7.32% on ISIC 2017. I concluded from the experimental findings that the deep learning model is more accurate and efficient in segmenting the lesion area as compared to the machine learning model. Thus, findings from this experimental work will be considered for the design of an automatic classification system by incorporating a deep learning-based segmentation approach as a pre-processing step.
The last decade has witnessed a prosperous development of computational methods and dataset curation for AI-aided drug discovery (AIDD). However, real-world pharmaceutical datasets often exhibit highly imbalanced distribution, which is overlooked by the current literature but may severely compromise the fairness and generalization of machine learning applications. Motivated by this observation, we introduce ImDrug, a comprehensive benchmark with an open-source Python library which consists of 4 imbalance settings, 11 AI-ready datasets, 54 learning tasks and 16 baseline algorithms tailored for imbalanced learning. It provides an accessible and customizable testbed for problems and solutions spanning a broad spectrum of the drug discovery pipeline such as molecular modeling, drug-target interaction and retrosynthesis. We conduct extensive empirical studies with novel evaluation metrics, to demonstrate that the existing algorithms fall short of solving medicinal and pharmaceutical challenges in the data imbalance scenario. We believe that ImDrug opens up avenues for future research and development, on real-world challenges at the intersection of AIDD and deep imbalanced learning.
Telmo Silva Filho, Hao Song, Miquel Perello-Nieto
et al.
This paper provides both an introduction to and a detailed overview of the principles and practice of classifier calibration. A well-calibrated classifier correctly quantifies the level of uncertainty or confidence associated with its instance-wise predictions. This is essential for critical applications, optimal decision making, cost-sensitive classification, and for some types of context change. Calibration research has a rich history which predates the birth of machine learning as an academic field by decades. However, a recent increase in the interest on calibration has led to new methods and the extension from binary to the multiclass setting. The space of options and issues to consider is large, and navigating it requires the right set of concepts and tools. We provide both introductory material and up-to-date technical details of the main concepts and methods, including proper scoring rules and other evaluation metrics, visualisation approaches, a comprehensive account of post-hoc calibration methods for binary and multiclass classification, and several advanced topics.
Soheil Kolouri, Navid Naderializadeh, Gustavo K. Rohde
et al.
We present Wasserstein Embedding for Graph Learning (WEGL), a novel and fast framework for embedding entire graphs in a vector space, in which various machine learning models are applicable for graph-level prediction tasks. We leverage new insights on defining similarity between graphs as a function of the similarity between their node embedding distributions. Specifically, we use the Wasserstein distance to measure the dissimilarity between node embeddings of different graphs. Unlike prior work, we avoid pairwise calculation of distances between graphs and reduce the computational complexity from quadratic to linear in the number of graphs. WEGL calculates Monge maps from a reference distribution to each node embedding and, based on these maps, creates a fixed-sized vector representation of the graph. We evaluate our new graph embedding approach on various benchmark graph-property prediction tasks, showing state-of-the-art classification performance while having superior computational efficiency. The code is available at https://github.com/navid-naderi/WEGL.
The General Automated Machine learning Assistant (GAMA) is a modular AutoML system developed to empower users to track and control how AutoML algorithms search for optimal machine learning pipelines, and facilitate AutoML research itself. In contrast to current, often black-box systems, GAMA allows users to plug in different AutoML and post-processing techniques, logs and visualizes the search process, and supports easy benchmarking. It currently features three AutoML search algorithms, two model post-processing steps, and is designed to allow for more components to be added.
Recently we see a rising number of methods in the field of eXplainable Artificial Intelligence. To our surprise, their development is driven by model developers rather than a study of needs for human end users. The analysis of needs, if done, takes the form of an A/B test rather than a study of open questions. To answer the question "What would a human operator like to ask the ML model?" we propose a conversational system explaining decisions of the predictive model. In this experiment, we developed a chatbot called dr_ant to talk about machine learning model trained to predict survival odds on Titanic. People can talk with dr_ant about different aspects of the model to understand the rationale behind its predictions. Having collected a corpus of 1000+ dialogues, we analyse the most common types of questions that users would like to ask. To our knowledge, it is the first study which uses a conversational system to collect the needs of human operators from the interactive and iterative dialogue explorations of a predictive model.
Hongyan Chang, Ta Duy Nguyen, Sasi Kumar Murakonda
et al.
Optimizing prediction accuracy can come at the expense of fairness. Towards minimizing discrimination against a group, fair machine learning algorithms strive to equalize the behavior of a model across different groups, by imposing a fairness constraint on models. However, we show that giving the same importance to groups of different sizes and distributions, to counteract the effect of bias in training data, can be in conflict with robustness. We analyze data poisoning attacks against group-based fair machine learning, with the focus on equalized odds. An adversary who can control sampling or labeling for a fraction of training data, can reduce the test accuracy significantly beyond what he can achieve on unconstrained models. Adversarial sampling and adversarial labeling attacks can also worsen the model's fairness gap on test data, even though the model satisfies the fairness constraint on training data. We analyze the robustness of fair machine learning through an empirical evaluation of attacks on multiple algorithms and benchmark datasets.
Antoine Prouvost, Justin Dumouchelle, Lara Scavuzzo
et al.
We present Ecole, a new library to simplify machine learning research for combinatorial optimization. Ecole exposes several key decision tasks arising in general-purpose combinatorial optimization solvers as control problems over Markov decision processes. Its interface mimics the popular OpenAI Gym library and is both extensible and intuitive to use. We aim at making this library a standardized platform that will lower the bar of entry and accelerate innovation in the field. Documentation and code can be found at https://www.ecole.ai.
The main goal of statistical learning theory is to provide a fundamental framework for the problem of decision making and model construction based on sets of data. Here, we present a brief introduction to the fundamentals of statistical learning theory, in particular the difference between empirical and structural risk minimization, including one of its most prominent implementations, i.e. the Support Vector Machine.
Machine learning has started to be deployed in fields such as healthcare and finance, which propelled the need for and growth of privacy-preserving machine learning (PPML). We propose an actively secure four-party protocol (4PC), and a framework for PPML, showcasing its applications on four of the most widely-known machine learning algorithms -- Linear Regression, Logistic Regression, Neural Networks, and Convolutional Neural Networks. Our 4PC protocol tolerating at most one malicious corruption is practically efficient as compared to the existing works. We use the protocol to build an efficient mixed-world framework (Trident) to switch between the Arithmetic, Boolean, and Garbled worlds. Our framework operates in the offline-online paradigm over rings and is instantiated in an outsourced setting for machine learning. Also, we propose conversions especially relevant to privacy-preserving machine learning. The highlights of our framework include using a minimal number of expensive circuits overall as compared to ABY3. This can be seen in our technique for truncation, which does not affect the online cost of multiplication and removes the need for any circuits in the offline phase. Our B2A conversion has an improvement of $\mathbf{7} \times$ in rounds and $\mathbf{18} \times$ in the communication complexity. The practicality of our framework is argued through improvements in the benchmarking of the aforementioned algorithms when compared with ABY3. All the protocols are implemented over a 64-bit ring in both LAN and WAN settings. Our improvements go up to $\mathbf{187} \times$ for the training phase and $\mathbf{158} \times$ for the prediction phase when observed over LAN and WAN.
With the continuous and vast increase in the amount of data in our digital world, it has been acknowledged that the number of knowledgeable data scientists can not scale to address these challenges. Thus, there was a crucial need for automating the process of building good machine learning models. In the last few years, several techniques and frameworks have been introduced to tackle the challenge of automating the process of Combined Algorithm Selection and Hyper-parameter tuning (CASH) in the machine learning domain. The main aim of these techniques is to reduce the role of the human in the loop and fill the gap for non-expert machine learning users by playing the role of the domain expert. In this paper, we present a comprehensive survey for the state-of-the-art efforts in tackling the CASH problem. In addition, we highlight the research work of automating the other steps of the full complex machine learning pipeline (AutoML) from data understanding till model deployment. Furthermore, we provide comprehensive coverage for the various tools and frameworks that have been introduced in this domain. Finally, we discuss some of the research directions and open challenges that need to be addressed in order to achieve the vision and goals of the AutoML process.
In this paper, we propose a new framework for mitigating biases in machine learning systems. The problem of the existing mitigation approaches is that they are model-oriented in the sense that they focus on tuning the training algorithms to produce fair results, while overlooking the fact that the training data can itself be the main reason for biased outcomes. Technically speaking, two essential limitations can be found in such model-based approaches: 1) the mitigation cannot be achieved without degrading the accuracy of the machine learning models, and 2) when the data used for training are largely biased, the training time automatically increases so as to find suitable learning parameters that help produce fair results. To address these shortcomings, we propose in this work a new framework that can largely mitigate the biases and discriminations in machine learning systems while at the same time enhancing the prediction accuracy of these systems. The proposed framework is based on conditional Generative Adversarial Networks (cGANs), which are used to generate new synthetic fair data with selective properties from the original data. We also propose a framework for analyzing data biases, which is important for understanding the amount and type of data that need to be synthetically sampled and labeled for each population group. Experimental results show that the proposed solution can efficiently mitigate different types of biases, while at the same time enhancing the prediction accuracy of the underlying machine learning model.
Sepsis is a dangerous condition that is a leading cause of patient mortality. Treating sepsis is highly challenging, because individual patients respond very differently to medical interventions and there is no universally agreed-upon treatment for sepsis. In this work, we explore the use of continuous state-space model-based reinforcement learning (RL) to discover high-quality treatment policies for sepsis patients. Our quantitative evaluation reveals that by blending the treatment strategy discovered with RL with what clinicians follow, we can obtain improved policies, potentially allowing for better medical treatment for sepsis.