Graphs are ubiquitous in many applications, such as social networks, knowledge graphs, smart grids, etc.. Graph neural networks (GNN) are the current state-of-the-art for these applications, and yet remain obscure to humans. Explaining the GNN predictions can add transparency. However, as many graphs are not static but continuously evolving, explaining changes in predictions between two graph snapshots is different but equally important. Prior methods only explain static predictions or generate coarse or irrelevant explanations for dynamic predictions. We define the problem of explaining evolving GNN predictions and propose an axiomatic attribution method to uniquely decompose the change in a prediction to paths on computation graphs. The attribution to many paths involving high-degree nodes is still not interpretable, while simply selecting the top important paths can be suboptimal in approximating the change. We formulate a novel convex optimization problem to optimally select the paths that explain the prediction evolution. Theoretically, we prove that the existing method based on Layer-Relevance-Propagation (LRP) is a special case of the proposed algorithm when an empty graph is compared with. Empirically, on seven graph datasets, with a novel metric designed for evaluating explanations of prediction change, we demonstrate the superiority of the proposed approach over existing methods, including LRP, DeepLIFT, and other path selection methods.

Generative Flow Networks (GFlowNets) have been introduced as a method to sample a diverse set of candidates in an active learning context, with a training objective that makes them approximately sample in proportion to a given reward function. In this paper, we show a number of additional theoretical properties of GFlowNets. They can be used to estimate joint probability distributions and the corresponding marginal distributions where some variables are unspecified and, of particular interest, can represent distributions over composite objects like sets and graphs. GFlowNets amortize the work typically done by computationally expensive MCMC methods in a single but trained generative pass. They could also be used to estimate partition functions and free energies, conditional probabilities of supersets (supergraphs) given a subset (subgraph), as well as marginal distributions over all supersets (supergraphs) of a given set (graph). We introduce variations enabling the estimation of entropy and mutual information, sampling from a Pareto frontier, connections to reward-maximizing policies, and extensions to stochastic environments, continuous actions and modular energy functions.

This work aims to provide an engagement decision support tool for Beyond Visual Range (BVR) air combat in the context of Defensive Counter Air (DCA) missions. In BVR air combat, engagement decision refers to the choice of the moment the pilot engages a target by assuming an offensive stance and executing corresponding maneuvers. To model this decision, we use the Brazilian Air Force's Aerospace Simulation Environment (Ambiente de Simula\c{c}\~ao Aeroespacial - ASA in Portuguese), which generated 3,729 constructive simulations lasting 12 minutes each and a total of 10,316 engagements. We analyzed all samples by an operational metric called the DCA index, which represents, based on the experience of subject matter experts, the degree of success in this type of mission. This metric considers the distances of the aircraft of the same team and the opposite team, the point of Combat Air Patrol, and the number of missiles used. By defining the engagement status right before it starts and the average of the DCA index throughout the engagement, we create a supervised learning model to determine the quality of a new engagement. An algorithm based on decision trees, working with the XGBoost library, provides a regression model to predict the DCA index with a coefficient of determination close to 0.8 and a Root Mean Square Error of 0.05 that can furnish parameters to the BVR pilot to decide whether or not to engage. Thus, using data obtained through simulations, this work contributes by building a decision support system based on machine learning for BVR air combat.

This course is about the fundamental concepts of machine learning, focusing on regression, SVM, decision trees and neural networks. These topics are getting very hot nowadays because these learning algorithms can be used in several fields from software engineering to investment banking. Learning algorithms can recognize patterns which can help detect cancer for example or we may construct algorithms that can have a very good guess about stock prices movement in the market. In each section we will talk about the theoretical background for all of these algorithms then we are going to implement these problems together. We will use Python with SkLearn, Keras and TensorFlow.

Forecasting driving behavior or other sensor measurements is an essential component of autonomous driving systems. Often real-world multivariate time series data is hard to model because the underlying dynamics are nonlinear and the observations are noisy. In addition, driving data can often be multimodal in distribution, meaning that there are distinct predictions that are likely, but averaging can hurt model performance. To address this, we propose the Switching Recurrent Kalman Network (SRKN) for efficient inference and prediction on nonlinear and multi-modal time-series data. The model switches among several Kalman filters that model different aspects of the dynamics in a factorized latent state. We empirically test the resulting scalable and interpretable deep state-space model on toy data sets and real driving data from taxis in Porto. In all cases, the model can capture the multimodal nature of the dynamics in the data.

In recent times, deep neural networks achieved outstanding predictive performance on various classification and pattern recognition tasks. However, many real-world prediction problems have ordinal response variables, and this ordering information is ignored by conventional classification losses such as the multi-category cross-entropy. Ordinal regression methods for deep neural networks address this. One such method is the CORAL method, which is based on an earlier binary label extension framework and achieves rank consistency among its output layer tasks by imposing a weight-sharing constraint. However, while earlier experiments showed that CORAL's rank consistency is beneficial for performance, the weight-sharing constraint could severely restrict the expressiveness of a deep neural network. In this paper, we propose an alternative method for rank-consistent ordinal regression that does not require a weight-sharing constraint in a neural network's fully connected output layer. We achieve this rank consistency by a novel training scheme using conditional training sets to obtain the unconditional rank probabilities through applying the chain rule for conditional probability distributions. Experiments on various datasets demonstrate the efficacy of the proposed method to utilize the ordinal target information, and the absence of the weight-sharing restriction improves the performance substantially compared to the CORAL reference approach.

Deep Neural Networks (DNNs) have performed admirably in classification tasks. However, the characterization of their classification uncertainties, required for certain applications, has been lacking. In this work, we investigate the issue by assessing DNNs' ability to estimate conditional probabilities and propose a framework for systematic uncertainty characterization. Denoting the input sample as x and the category as y, the classification task of assigning a category y to a given input x can be reduced to the task of estimating the conditional probabilities p(y|x), as approximated by the DNN at its last layer using the softmax function. Since softmax yields a vector whose elements all fall in the interval (0, 1) and sum to 1, it suggests a probabilistic interpretation to the DNN's outcome. Using synthetic and real-world datasets, we look into the impact of various factors, e.g., probability density f(x) and inter-categorical sparsity, on the precision of DNNs' estimations of p(y|x), and find that the likelihood probability density and the inter-categorical sparsity have greater impacts than the prior probability to DNNs' classification uncertainty.

The four essential chambers of one's heart that lie in the thoracic cavity are crucial for one's survival, yet ironically prove to be the most vulnerable. Cardiovascular disease (CVD) also commonly referred to as heart disease has steadily grown to the leading cause of death amongst humans over the past few decades. Taking this concerning statistic into consideration, it is evident that patients suffering from CVDs need a quick and correct diagnosis in order to facilitate early treatment to lessen the chances of fatality. This paper attempts to utilize the data provided to train classification models such as Logistic Regression, K Nearest Neighbors, Support Vector Machine, Decision Tree, Gaussian Naive Bayes, Random Forest, and Multi-Layer Perceptron (Artificial Neural Network) and eventually using a soft voting ensemble technique in order to attain as many correct diagnoses as possible.

After the user provides a few examples of desired outcomes, MURAL automatically infers a reward function that takes into account these examples and the agent's uncertainty for each state. Although reinforcement learning has shown success in domains such as robotics, chip placement and playing video games, it is usually intractable in its most general form. In particular, deciding when and how to visit new states in the hopes of learning more about the environment can be challenging, especially when the reward signal is uninformative. These questions of reward specification and exploration are closely connected -- the more directed and "well shaped" a reward function is, the easier the problem of exploration becomes. The answer to the question of how to explore most effectively is likely to be closely informed by the particular choice of how we specify rewards.

This paper studies the approximation error of ReLU networks in terms of the number of intrinsic parameters (i.e., those depending on the target function $f$). First, we prove by construction that, for any Lipschitz continuous function $f$ on $[0,1]^d$ with a Lipschitz constant $\lambda>0$, a ReLU network with $n+2$ intrinsic parameters can approximate $f$ with an exponentially small error $5\lambda \sqrt{d}\,2^{-n}$ measured in the $L^p$-norm for $p\in [1,\infty)$. More generally for an arbitrary continuous function $f$ on $[0,1]^d$ with a modulus of continuity $\omega_f(\cdot)$, the approximation error is $\omega_f(\sqrt{d}\, 2^{-n})+2^{-n+2}\omega_f(\sqrt{d})$. Next, we extend these two results from the $L^p$-norm to the $L^\infty$-norm at a price of $3^d n+2$ intrinsic parameters. Finally, by using a high-precision binary representation and the bit extraction technique via a fixed ReLU network independent of the target function, we design, theoretically, a ReLU network with only three intrinsic parameters to approximate H\"older continuous functions with an arbitrarily small error.