Unit testing is a stage of testing where the smallest segment of code that can be tested in isolation from the rest of the system - often a class - is tested. Unit tests are typically written as executable code, often in a format provided by a unit testing framework such as pytest for Python. Creating unit tests is a time and effort-intensive process with many repetitive, manual elements. To illustrate how AI can support unit testing, this chapter introduces the concept of search-based unit test generation. This technique frames the selection of test input as an optimization problem - we seek a set of test cases that meet some measurable goal of a tester - and unleashes powerful metaheuristic search algorithms to identify the best possible test cases within a restricted timeframe. This chapter introduces two algorithms that can generate pytest-formatted unit tests, tuned towards coverage of source code statements. The chapter concludes by discussing more advanced concepts and gives pointers to further reading for how artificial intelligence can support developers and testers when unit testing software.

Recently, utilizing reinforcement learning (RL) to generate molecules with desired properties has been highlighted as a promising strategy for drug design. A molecular docking program - a physical simulation that estimates protein-small molecule binding affinity - can be an ideal reward scoring function for RL, as it is a straightforward proxy of the therapeutic potential. Still, two imminent challenges exist for this task. First, the models often fail to generate chemically realistic and pharmacochemically acceptable molecules. Second, the docking score optimization is a difficult exploration problem that involves many local optima and less smooth surfaces with respect to molecular structure. To tackle these challenges, we propose a novel RL framework that generates pharmacochemically acceptable molecules with large docking scores. Our method - Fragment-based generative RL with Explorative Experience replay for Drug design (FREED) - constrains the generated molecules to a realistic and qualified chemical space and effectively explores the space to find drugs by coupling our fragment-based generation method and a novel error-prioritized experience replay (PER). We also show that our model performs well on both de novo and scaffold-based schemes. Our model produces molecules of higher quality compared to existing methods while achieving state-of-the-art performance on two of three targets in terms of the docking scores of the generated molecules. We further show with ablation studies that our method, predictive error-PER (FREED(PE)), significantly improves the model performance.

Graph Neural Networks (GNNs) are increasingly important given their popularity and the diversity of applications. Yet, existing studies of their vulnerability to adversarial attacks rely on relatively small graphs. We address this gap and study how to attack and defend GNNs at scale. We propose two sparsity-aware first-order optimization attacks that maintain an efficient representation despite optimizing over a number of parameters which is quadratic in the number of nodes. We show that common surrogate losses are not well-suited for global attacks on GNNs. Our alternatives can double the attack strength. Moreover, to improve GNNs' reliability we design a robust aggregation function, Soft Median, resulting in an effective defense at all scales. We evaluate our attacks and defense with standard GNNs on graphs more than 100 times larger compared to previous work.

Recently, deep reinforcement learning (DRL) frameworks have shown potential for solving NP-hard routing problems such as the traveling salesman problem (TSP) without problem-specific expert knowledge. Although DRL can be used to solve complex problems, DRL frameworks still struggle to compete with state-of-the-art heuristics showing a substantial performance gap. This paper proposes a novel hierarchical problem-solving strategy, termed learning collaborative policies (LCP), which can effectively find the near-optimum solution using two iterative DRL policies: the seeder and reviser. The seeder generates as diversified candidate solutions as possible (seeds) while being dedicated to exploring over the full combinatorial action space (i.e., sequence of assignment action). To this end, we train the seeder's policy using a simple yet effective entropy regularization reward to encourage the seeder to find diverse solutions. On the other hand, the reviser modifies each candidate solution generated by the seeder; it partitions the full trajectory into sub-tours and simultaneously revises each sub-tour to minimize its traveling distance. Thus, the reviser is trained to improve the candidate solution's quality, focusing on the reduced solution space (which is beneficial for exploitation). Extensive experiments demonstrate that the proposed two-policies collaboration scheme improves over single-policy DRL framework on various NP-hard routing problems, including TSP, prize collecting TSP (PCTSP), and capacitated vehicle routing problem (CVRP).

This paper studies the problem of performing a sequence of optimal interventions in a causal dynamical system where both the target variable of interest and the inputs evolve over time. This problem arises in a variety of domains e.g. system biology and operational research. Dynamic Causal Bayesian Optimization (DCBO) brings together ideas from sequential decision making, causal inference and Gaussian process (GP) emulation. DCBO is useful in scenarios where all causal effects in a graph are changing over time. At every time step DCBO identifies a local optimal intervention by integrating both observational and past interventional data collected from the system. We give theoretical results detailing how one can transfer interventional information across time steps and define a dynamic causal GP model which can be used to quantify uncertainty and find optimal interventions in practice. We demonstrate how DCBO identifies optimal interventions faster than competing approaches in multiple settings and applications.

Recently, the information-theoretical framework has been proven to be able to obtain non-vacuous generalization bounds for large models trained by Stochastic Gradient Langevin Dynamics (SGLD) with isotropic noise. In this paper, we optimize the information-theoretical generalization bound by manipulating the noise structure in SGLD. We prove that with constraint to guarantee low empirical risk, the optimal noise covariance is the square root of the expected gradient covariance if both the prior and the posterior are jointly optimized. This validates that the optimal noise is quite close to the empirical gradient covariance. Technically, we develop a new information-theoretical bound that enables such an optimization analysis. We then apply matrix analysis to derive the form of optimal noise covariance. Presented constraint and results are validated by the empirical observations.

Generative models have been successfully used for generating realistic signals. Because the likelihood function is typically intractable in most of these models, the common practice is to use "implicit" models that avoid likelihood calculation. However, it is hard to obtain theoretical guarantees for such models. In particular, it is not understood when they can globally optimize their non-convex objectives. Here we provide such an analysis for the case of Maximum Mean Discrepancy (MMD) learning of generative models. We prove several optimality results, including for a Gaussian distribution with low rank covariance (where likelihood is inapplicable) and a mixture of Gaussians. Our analysis shows that that the MMD optimization landscape is benign in these cases, and therefore gradient based methods will globally minimize the MMD objective.

In this community review report, we discuss applications and techniques for fast machine learning (ML) in science -- the concept of integrating power ML methods into the real-time experimental data processing loop to accelerate scientific discovery. The material for the report builds on two workshops held by the Fast ML for Science community and covers three main areas: applications for fast ML across a number of scientific domains; techniques for training and implementing performant and resource-efficient ML algorithms; and computing architectures, platforms, and technologies for deploying these algorithms. We also present overlapping challenges across the multiple scientific domains where common solutions can be found. This community report is intended to give plenty of examples and inspiration for scientific discovery through integrated and accelerated ML solutions. This is followed by a high-level overview and organization of technical advances, including an abundance of pointers to source material, which can enable these breakthroughs.

Meta-learning methods aim to build learning algorithms capable of quickly adapting to new tasks in low-data regime. One of the main benchmarks of such an algorithms is a few-shot learning problem. In this paper we investigate the modification of standard meta-learning pipeline that takes a multi-task approach during training. The proposed method simultaneously utilizes information from several meta-training tasks in a common loss function. The impact of each of these tasks in the loss function is controlled by the corresponding weight. Proper optimization of these weights can have a big influence on training of the entire model and might improve the quality on test time tasks. In this work we propose and investigate the use of methods from the family of simultaneous perturbation stochastic approximation (SPSA) approaches for meta-train tasks weights optimization. We have also compared the proposed algorithms with gradient-based methods and found that stochastic approximation demonstrates the largest quality boost in test time. Proposed multi-task modification can be applied to almost all methods that use meta-learning pipeline. In this paper we study applications of this modification on Prototypical Networks and Model-Agnostic Meta-Learning algorithms on CIFAR-FS, FC100, tieredImageNet and miniImageNet few-shot learning benchmarks. During these experiments, multi-task modification has demonstrated improvement over original methods. The proposed SPSA-Tracking algorithm shows the largest accuracy boost. Our code is available online.

Dynamic programming and heuristic search are at the core of state-of-the-art solvers for sequential decision-making problems. In partially observable or collaborative settings (\eg, POMDPs and Dec-POMDPs), this requires introducing an appropriate statistic that induces a fully observable problem as well as bounding (convex) approximators of the optimal value function. This approach has succeeded in some subclasses of 2-player zero-sum partially observable stochastic games (zs-POSGs) as well, but failed in the general case despite known concavity and convexity properties, which only led to heuristic algorithms with poor convergence guarantees. We overcome this issue, leveraging on these properties to derive bounding approximators and efficient update and selection operators, before deriving a prototypical solver inspired by HSVI that provably converges to an $\epsilon$-optimal solution in finite time, and which we empirically evaluate. This opens the door to a novel family of promising approaches complementing those relying on linear programming or iterative methods.