Combinatorial Gaussian Process Bandits in Bayesian Settings: Theory and Application for Energy-Efficient Navigation

We consider a combinatorial Gaussian process semi-bandit problem with time-varying arm availability. Each round, an agent is provided a set of available base arms and must select a subset of them to maximize the long-term cumulative reward. Assuming the expected rewards are sampled from a Gaussian process (GP) over the arm space, the agent can efficiently learn. We study the Bayesian setting and provide novel Bayesian regret bounds for three GP-based algorithms: GP-UCB, Bayes-GP-UCB and GP-TS. Our bounds extend previous results for GP-UCB and GP-TS to a combinatorial setting with varying arm availability and to the best of our knowledge, we provide the first Bayesian regret bound for Bayes-GP-UCB. Time-varying arm availability encompasses other widely considered bandit problems such as contextual bandits. We formulate the online energy-efficient navigation problem as a combinatorial and contextual bandit and provide a comprehensive experimental study on synthetic and real-world road networks with detailed simulations. The contextual GP model obtains lower regret and is less dependent on the informativeness of the prior compared to the non-contextual Bayesian inference model. In addition, Thompson sampling obtains lower regret than Bayes-UCB for both the contextual and non-contextual model.

Cost-Efficient Online Decision Making: A Combinatorial Multi-Armed Bandit Approach

Online decision making plays a crucial role in numerous real-world applications. In many scenarios, the decision is made based on performing a sequence of tests on the incoming data points. However, performing all tests can be expensive and is not always possible. In this paper, we provide a novel formulation of the online decision making problem based on combinatorial multi-armed bandits and take the cost of performing tests into account. Based on this formulation, we provide a new framework for cost-efficient online decision making which can utilize posterior sampling or BayesUCB for exploration. We provide a rigorous theoretical analysis for our framework and present various experimental results that demonstrate its applicability to real-world problems.

Efficient Online Decision Tree Learning with Active Feature Acquisition

Constructing decision trees online is a classical machine learning problem. Existing works often assume that features are readily available for each incoming data point. However, in many real world applications, both feature values and the labels are unknown a priori and can only be obtained at a cost. For example, in medical diagnosis, doctors have to choose which tests to perform (i.e., making costly feature queries) on a patient in order to make a diagnosis decision (i.e., predicting labels). We provide a fresh perspective to tackle this practical challenge. Our framework consists of an active planning oracle embedded in an online learning scheme for which we investigate several information acquisition functions. Specifically, we employ a surrogate information acquisition function based on adaptive submodularity to actively query feature values with a minimal cost, while using a posterior sampling scheme to maintain a low regret for online prediction. We demonstrate the efficiency and effectiveness of our framework via extensive experiments on various real-world datasets. Our framework also naturally adapts to the challenging setting of online learning with concept drift and is shown to be competitive with baseline models while being more flexible.

A Unified Active Learning Framework for Annotating Graph Data with Application to Software Source Code Performance Prediction

Most machine learning and data analytics applications, including performance engineering in software systems, require a large number of annotations and labelled data, which might not be available in advance. Acquiring annotations often requires significant time, effort, and computational resources, making it challenging. We develop a unified active learning framework, specializing in software performance prediction, to address this task. We begin by parsing the source code to an Abstract Syntax Tree (AST) and augmenting it with data and control flow edges. Then, we convert the tree representation of the source code to a Flow Augmented-AST graph (FA-AST) representation. Based on the graph representation, we construct various graph embeddings (unsupervised and supervised) into a latent space. Given such an embedding, the framework becomes task agnostic since active learning can be performed using any regression method and query strategy suited for regression. Within this framework, we investigate the impact of using different levels of information for active and passive learning, e.g., partially available labels and unlabeled test data. Our approach aims to improve the investment in AI models for different software performance predictions (execution time) based on the structure of the source code. Our real-world experiments reveal that respectable performance can be achieved by querying labels for only a small subset of all the data.

Utilizing Reinforcement Learning for de novo Drug Design

Deep learning-based approaches for generating novel drug molecules with specific properties have gained a lot of interest in the last years. Recent studies have demonstrated promising performance for string-based generation of novel molecules utilizing reinforcement learning. In this paper, we develop a unified framework for using reinforcement learning for de novo drug design, wherein we systematically study various on- and off-policy reinforcement learning algorithms and replay buffers to learn an RNN-based policy to generate novel molecules predicted to be active against the dopamine receptor DRD2. Our findings suggest that it is advantageous to use at least both top-scoring and low-scoring molecules for updating the policy when structural diversity is essential. Using all generated molecules at an iteration seems to enhance performance stability for on-policy algorithms. In addition, when replaying high, intermediate, and low-scoring molecules, off-policy algorithms display the potential of improving the structural diversity and number of active molecules generated, but possibly at the cost of a longer exploration phase. Our work provides an open-source framework enabling researchers to investigate various reinforcement learning methods for de novo drug design.

Prediction of Time and Distance of Trips Using Explainable Attention-based LSTMs

In this paper, we propose machine learning solutions to predict the time of future trips and the possible distance the vehicle will travel. For this prediction task, we develop and investigate four methods. In the first method, we use long short-term memory (LSTM)-based structures specifically designed to handle multi-dimensional historical data of trip time and distances simultaneously. Using it, we predict the future trip time and forecast the distance a vehicle will travel by concatenating the outputs of LSTM networks through fully connected layers. The second method uses attention-based LSTM networks (At-LSTM) to perform the same tasks. The third method utilizes two LSTM networks in parallel, one for forecasting the time of the trip and the other for predicting the distance. The output of each LSTM is then concatenated through fully connected layers. Finally, the last model is based on two parallel At-LSTMs, where similarly, each At-LSTM predicts time and distance separately through fully connected layers. Among the proposed methods, the most advanced one, i.e., parallel At-LSTM, predicts the next trip's distance and time with 3.99% error margin where it is 23.89% better than LSTM, the first method. We also propose TimeSHAP as an explainability method for understanding how the networks perform learning and model the sequence of information.

Active Learning with Positive and Negative Pairwise Feedback

In this paper, we propose a generic framework for active clustering with queries for pairwise similarities between objects. First, the pairwise similarities can be any positive or negative number, yielding full flexibility in the type of feedback that a user/annotator can provide. Second, the process of querying pairwise similarities is separated from the clustering algorithm, leading to more flexibility in how the query strategies can be constructed. Third, the queries are robust to noise by allowing multiple queries for the same pairwise similarity (i.e., a non-persistent noise model is assumed). Finally, the number of clusters is automatically identified based on the currently known pairwise similarities. In addition, we propose and analyze a number of novel query strategies suited to this active clustering framework. We demonstrate the effectiveness of our framework and the proposed query strategies via several experimental studies.

A Combinatorial Semi-Bandit Approach to Charging Station Selection for Electric Vehicles

In this work, we address the problem of long-distance navigation for battery electric vehicles (BEVs), where one or more charging sessions are required to reach the intended destination. We consider the availability and performance of the charging stations to be unknown and stochastic, and develop a combinatorial semi-bandit framework for exploring the road network to learn the parameters of the queue time and charging power distributions. Within this framework, we first outline a pre-processing for the road network graph to handle the constrained combinatorial optimization problem in an efficient way. Then, for the pre-processed graph, we use a Bayesian approach to model the stochastic edge weights, utilizing conjugate priors for the one-parameter exponential and two-parameter gamma distributions, the latter of which is novel to multi-armed bandit literature. Finally, we apply combinatorial versions of Thompson Sampling, BayesUCB and Epsilon-greedy to the problem. We demonstrate the performance of our framework on long-distance navigation problem instances in country-sized road networks, with simulation experiments in Norway, Sweden and Finland.

An Online Learning Approach for Vehicle Usage Prediction During COVID-19

Today, there is an ongoing transition to more sustainable transportation, and an essential part of this transition is the switch from combustion engine vehicles to battery electric vehicles (BEVs). BEVs have many advantages from a sustainability perspective, but issues such as limited driving range and long recharge times slow down the transition from combustion engines. One way to mitigate these issues is by performing battery thermal preconditioning, which increases the energy efficiency of the battery. However, to optimally perform battery thermal preconditioning, the vehicle usage pattern needs to be known, i.e., how and when the vehicle will be used. This study attempts to predict the departure time and distance of the first drive each day using different online machine learning models. The online machine learning models are trained and evaluated on historical driving data collected from a fleet of BEVs during the COVID-19 pandemic. Additionally, the prediction models are extended to quantify the uncertainty of their predictions, which can be used as guidance to whether the prediction should be used or dismissed. We show that the best-performing prediction models yield an aggregated mean absolute error of 2.75 hours when predicting departure time and 13.37 km when predicting trip distance.

TEP-GNN: Accurate Execution Time Prediction of Functional Tests using Graph Neural Networks

Predicting the performance of production code prior to actually executing or benchmarking it is known to be highly challenging. In this paper, we propose a predictive model, dubbed TEP-GNN, which demonstrates that high-accuracy performance prediction is possible for the special case of predicting unit test execution times. TEP-GNN uses FA-ASTs, or flow-augmented ASTs, as a graph-based code representation approach, and predicts test execution times using a powerful graph neural network (GNN) deep learning model. We evaluate TEP-GNN using four real-life Java open source programs, based on 922 test files mined from the projects' public repositories. We find that our approach achieves a high Pearson correlation of 0.789, considerable outperforming a baseline deep learning model. However, we also find that more work is needed for trained models to generalize to unseen projects. Our work demonstrates that FA-ASTs and GNNs are a feasible approach for predicting absolute performance values, and serves as an important intermediary step towards being able to predict the performance of arbitrary code prior to execution.