Generating a novel and optimized molecule with desired chemical properties is an essential part of the drug discovery process. Failure to meet one of the required properties can frequently lead to failure in a clinical test which is costly. In addition, optimizing these multiple properties is a challenging task because the optimization of one property is prone to changing other properties. In this paper, we pose this multi-property optimization problem as a sequence translation process and propose a new optimized molecule generator model based on the Transformer with two constraint networks: property prediction and similarity prediction. We further improve the model by incorporating score predictions from these constraint networks in a modified beam search algorithm. The experiments demonstrate that our proposed model outperforms state-of-the-art models by a significant margin for optimizing multiple properties simultaneously.

Bayesian optimization forms a set of powerful tools that allows efficient black-box optimization and has been applied in a large variety of fields. In this thesis we first seek to advance Bayesian optimization by using estimated derivative observations. Later, we seek to tackle down the issues in Bayesian optimization when a large number of derivative observations and/or function observations are present. We start to describe our motivations in Chapter 1. We then give a broad review of Bayesian optimization in Chapter 2, where we start by covering the history of Bayesian optimization and its components.

Temporal planning offers numerous advantages when based on an expressive representation. Timelines have been known to provide the required expressiveness but at the cost of search efficiency. We propose here a temporal planner, called FAPE, which supports many of the expressive temporal features of the ANML modeling language without loosing efficiency. FAPE's representation coherently integrates flexible timelines with hierarchical refinement methods that can provide efficient control knowledge. A novel reachability analysis technique is proposed and used to develop causal networks to constrain the search space. It is employed for the design of informed heuristics, inference methods and efficient search strategies. Experimental results on common benchmarks in the field permit to assess the components and search strategies of FAPE, and to compare it to IPC planners. The results show the proposed approach to be competitive with less expressive planners and often superior when hierarchical control knowledge is provided. FAPE, a freely available system, provides other features, not covered here, such as the integration of planning with acting, and the handling of sensing actions in partially observable environments.

After developer adjustments to a machine learning (ML) algorithm, how can the results of an old hyperparameter optimization (HPO) automatically be used to speedup a new HPO? This question poses a challenging problem, as developer adjustments can change which hyperparameter settings perform well, or even the hyperparameter search space itself. While many approaches exist that leverage knowledge obtained on previous tasks, so far, knowledge from previous development steps remains entirely untapped. In this work, we remedy this situation and propose a new research framework: hyperparameter transfer across adjustments (HT-AA). To lay a solid foundation for this research framework, we provide four simple HT-AA baseline algorithms and eight benchmarks changing various aspects of ML algorithms, their hyperparameter search spaces, and the neural architectures used. The best baseline, on average and depending on the budgets for the old and new HPO, reaches a given performance 1.2--2.6x faster than a prominent HPO algorithm without transfer. As HPO is a crucial step in ML development but requires extensive computational resources, this speedup would lead to faster development cycles, lower costs, and reduced environmental impacts. To make these benefits available to ML developers off-the-shelf and to facilitate future research on HT-AA, we provide python packages for our baselines and benchmarks.

Journal of Scheduling manuscript No. (will be inserted by the editor) Abstract The personnel rostering problem is the problem on which branch to choose next and to prune the search of finding an optimal way to assign employees to tree. The problem has received significant attention in the literature and is addressed by a large number of exact and 1 Introduction metaheuristic methods. In order to make the complex and costly design of heuristics for the personnel rostering In various occupations and work scenarios, arranging problem automatic, we propose a new method employees to different shifts is a difficult job. The difficulty combined Deep Neural Network and Tree Search. By is that different employees have different requirements treating schedules as matrices, the neural network can for life and work, which leads to preference of predict the distance between the current solution and each employee. And there are also requirements of the the optimal solution. It can select solution strategies by law that must be followed or diverse properties of different analyzing existing (near-)optimal solutions to personnel occupations. These regulations are what we call soft rostering problem instances.

Logistic Bandits have recently attracted substantial attention, by providing an uncluttered yet challenging framework for understanding the impact of non-linearity in parametrized bandits. It was shown by Faury et al. (2020) that the learning-theoretic difficulties of Logistic Bandits can be embodied by a large (sometimes prohibitively) problem-dependent constant $\kappa$, characterizing the magnitude of the reward's non-linearity. In this paper we introduce a novel algorithm for which we provide a refined analysis. This allows for a better characterization of the effect of non-linearity and yields improved problem-dependent guarantees. In most favorable cases this leads to a regret upper-bound scaling as $\tilde{\mathcal{O}}(d\sqrt{T/\kappa})$, which dramatically improves over the $\tilde{\mathcal{O}}(d\sqrt{T}+\kappa)$ state-of-the-art guarantees. We prove that this rate is minimax-optimal by deriving a $\Omega(d\sqrt{T/\kappa})$ problem-dependent lower-bound. Our analysis identifies two regimes (permanent and transitory) of the regret, which ultimately re-conciliates Faury et al. (2020) with the Bayesian approach of Dong et al. (2019). In contrast to previous works, we find that in the permanent regime non-linearity can dramatically ease the exploration-exploitation trade-off. While it also impacts the length of the transitory phase in a problem-dependent fashion, we show that this impact is mild in most reasonable configurations.

We present a new algorithm for computing pure-strategy ε-Bayes-Nash equilibria (ε-BNEs) in combinatorial auctions with continuous value and action spaces. An essential innovation of our algorithm is to separate the algorithm's search phase (for finding the ε-BNE) from the verification phase (for computing the ε). Using this approach, we obtain an algorithm that is both very fast and provides theoretical guarantees on the ε it finds. Our main technical contribution is a verification method which allows us to upper bound the ε across the whole continuous value space without making assumptions about the mechanism. Using our algorithm, we can now compute ε-BNEs in multi-minded domains that are significantly more complex than what was previously possible to solve. We release our code under an open-source license to enable researchers to perform algorithmic analyses of auctions, to enable bidders to analyze different strategies, and to facilitate many other applications.

The success of minimax learning problems of generative adversarial networks (GANs) has been observed to depend on the minimax optimization algorithm used for their training. This dependence is commonly attributed to the convergence speed and robustness properties of the underlying optimization algorithm. In this paper, we show that the optimization algorithm also plays a key role in the generalization performance of the trained minimax model. To this end, we analyze the generalization properties of standard gradient descent ascent (GDA) and proximal point method (PPM) algorithms through the lens of algorithmic stability under both convex concave and non-convex non-concave minimax settings. While the GDA algorithm is not guaranteed to have a vanishing excess risk in convex concave problems, we show the PPM algorithm enjoys a bounded excess risk in the same setup. For non-convex non-concave problems, we compare the generalization performance of stochastic GDA and GDmax algorithms where the latter fully solves the maximization subproblem at every iteration. Our generalization analysis suggests the superiority of GDA provided that the minimization and maximization subproblems are solved simultaneously with similar learning rates. We discuss several numerical results indicating the role of optimization algorithms in the generalization of the learned minimax models.

A recent Graph Neural Network (GNN) approach for learning to branch has been shown to successfully reduce the running time of branch-and-bound algorithms for Mixed Integer Linear Programming (MILP). While the GNN relies on a GPU for inference, MILP solvers are purely CPU-based. This severely limits its application as many practitioners may not have access to high-end GPUs. In this work, we ask two key questions. First, in a more realistic setting where only a CPU is available, is the GNN model still competitive? Second, can we devise an alternate computationally inexpensive model that retains the predictive power of the GNN architecture? We answer the first question in the negative, and address the second question by proposing a new hybrid architecture for efficient branching on CPU machines. The proposed architecture combines the expressive power of GNNs with computationally inexpensive multi-layer perceptrons (MLP) for branching. We evaluate our methods on four classes of MILP problems, and show that they lead to up to 26% reduction in solver running time compared to state-of-the-art methods without a GPU, while extrapolating to harder problems than it was trained on. The code for this project is publicly available at https://github.com/pg2455/Hybrid-learn2branch.

With artificial intelligence (AI) systems, we can develop goal-driven agents to automate problem-solving. This involves predicting and classifying the available data and training agents to execute tasks successfully. This book will help you to solve complex AI problems using practical recipes. The AI with Python book starts by showing you how to install Python and its essential packages and then takes you through the fundamentals of data loading and exploration of datasets. You'll learn how to build probabilistic models and work with heuristic search techniques.