In Silico Clinical Trials (ISCT), i.e., clinical experimental campaigns carried out by means of computer simulations, hold the promise to decrease time and cost for the safety and efficacy assessment of pharmacological treatments, reduce the need for animal and human testing, and enable precision medicine. In this paper we present methods and an algorithm that, by means of extensive computer simulation-based experimental campaigns (ISCT) guided by intelligent search, optimise a pharmacological treatment for an individual patient (precision medicine). We show the effectiveness of our approach on a case study involving a real pharmacological treatment, namely the downregulation phase of a complex clinical protocol for assisted reproduction in humans.

Quadratic Unconstrained Binary Optimization (QUBO) is a general-purpose modeling framework for combinatorial optimization problems and is a requirement for quantum annealers. This paper utilizes the eigenvalue decomposition of the underlying Q matrix to alter and improve the search process by extracting the information from dominant eigenvalues and eigenvectors to implicitly guide the search towards promising areas of the solution landscape. Computational results on benchmark datasets illustrate the efficacy of our routine demonstrating significant performance improvements on problems with dominant eigenvalues.

This paper is dedicated to designing provably efficient adversarial imitation learning (AIL) algorithms that directly optimize policies from expert demonstrations. Firstly, we develop a transition-aware AIL algorithm named TAIL with an expert sample complexity of $\tilde{O}(H^{3/2} |S|/\varepsilon)$ under the known transition setting, where $H$ is the planning horizon, $|S|$ is the state space size and $\varepsilon$ is desired policy value gap. This improves upon the previous best bound of $\tilde{O}(H^2 |S| / \varepsilon^2)$ for AIL methods and matches the lower bound of $\tilde{\Omega} (H^{3/2} |S|/\varepsilon)$ in [Rajaraman et al., 2021] up to a logarithmic factor. The key ingredient of TAIL is a fine-grained estimator for expert state-action distribution, which explicitly utilizes the transition function information. Secondly, considering practical settings where the transition functions are usually unknown but environment interaction is allowed, we accordingly develop a model-based transition-aware AIL algorithm named MB-TAIL. In particular, MB-TAIL builds an empirical transition model by interacting with the environment and performs imitation under the recovered empirical model. The interaction complexity of MB-TAIL is $\tilde{O} (H^3 |S|^2 |A| / \varepsilon^2)$, which improves the best known result of $\tilde{O} (H^4 |S|^2 |A| / \varepsilon^2)$ in [Shani et al., 2021]. Finally, our theoretical results are supported by numerical evaluation and detailed analysis on two challenging MDPs.

Inductive program synthesis, or inferring programs from examples of desired behavior, offers a general paradigm for building interpretable, robust, and generalizable machine learning systems. Effective program synthesis depends on two key ingredients: a strong library of functions from which to build programs, and an efficient search strategy for finding programs that solve a given task. We introduce LAPS (Language for Abstraction and Program Search), a technique for using natural language annotations to guide joint learning of libraries and neurally-guided search models for synthesis. When integrated into a state-of-the-art library learning system (DreamCoder), LAPS produces higher-quality libraries and improves search efficiency and generalization on three domains -- string editing, image composition, and abstract reasoning about scenes -- even when no natural language hints are available at test time.

Genetic algorithms are random, adaptive heuristic search algorithms that act on a population of doable solutions. Genetic algorithms are based on the ideas of natural selection and genetics. New solutions are typically made by'mutating' members of this population, and by'mating' 2 resolutions along to create a replacement solution. The upper solutions are selected to breed and change and so the more severe ones are discarded. They are probabilistic search methods; this implies that the states that they explore are not determined entirely by the properties of the problems.

Nowadays new technologies, and especially artificial intelligence, are more and more established in our society. Big data analysis and machine learning, two sub-fields of artificial intelligence, are at the core of many recent breakthroughs in many application fields (e.g., medicine, communication, finance, ...), including some that are strongly related to our day-to-day life (e.g., social networks, computers, smartphones, ...). In machine learning, significant improvements are usually achieved at the price of an increasing computational complexity and thanks to bigger datasets. Currently, cutting-edge models built by the most advanced machine learning algorithms typically became simultaneously very efficient and profitable but also extremely complex. Their complexity is to such an extent that these models are commonly seen as black-boxes providing a prediction or a decision which can not be interpreted or justified. Nevertheless, whether these models are used autonomously or as a simple decision-making support tool, they are already being used in machine learning applications where health and human life are at stake. Therefore, it appears to be an obvious necessity not to blindly believe everything coming out of those models without a detailed understanding of their predictions or decisions. Accordingly, this thesis aims at improving the interpretability of models built by a specific family of machine learning algorithms, the so-called tree-based methods. Several mechanisms have been proposed to interpret these models and we aim along this thesis to improve their understanding, study their properties, and define their limitations.

The bulk of the algorithmic fairness literature deals with group fairness along the lines of demographic parity [9] or equal opportunity We study a novel problem of fairness in ranking aimed at minimizing [16]: this is typically expressed by means of some fairness the amount of individual unfairness introduced when enforcing constraint requiring that the top-positions (for any) in the ranking group-fairness constraints. Our proposal is rooted in the contain enough elements from some groups that are protected distributional maxmin fairness theory, which uses randomization from discrimination based on sex, race, age, etc. In fact, [6] shows to maximize the expected satisfaction of the worst-off individuals.

To understand the behavior of large dynamical systems like transportation networks, one must often rely on measurements transmitted by a set of sensors, for instance individual vehicles. Such measurements are likely to be incomplete and imprecise, which makes it hard to recover the underlying signal of interest.Hoping to quantify this phenomenon, we study the properties of a partially-observed state-space model. In our setting, the latent state $X$ follows a high-dimensional Vector AutoRegressive process $X_t = \theta X_{t-1} + \varepsilon_t$. Meanwhile, the observations $Y$ are given by a noise-corrupted random sample from the state $Y_t = \Pi_t X_t + \eta_t$. Several random sampling mechanisms are studied, allowing us to investigate the effect of spatial and temporal correlations in the distribution of the sampling matrices $\Pi_t$.We first prove a lower bound on the minimax estimation error for the transition matrix $\theta$. We then describe a sparse estimator based on the Dantzig selector and upper bound its non-asymptotic error, showing that it achieves the optimal convergence rate for most of our sampling mechanisms. Numerical experiments on simulated time series validate our theoretical findings, while an application to open railway data highlights the relevance of this model for public transport traffic analysis.

Abstract symbolic reasoning, as required in domains such as mathematics and logic, is a key component of human intelligence. Solvers for these domains have important applications, especially to computer-assisted education. But learning to solve symbolic problems is challenging for machine learning algorithms. Existing models either learn from human solutions or use hand-engineered features, making them expensive to apply in new domains. In this paper, we instead consider symbolic domains as simple environments where states and actions are given as unstructured text, and binary rewards indicate whether a problem is solved. This flexible setup makes it easy to specify new domains, but search and planning become challenging. We introduce four environments inspired by the Mathematics Common Core Curriculum, and observe that existing Reinforcement Learning baselines perform poorly. We then present a novel learning algorithm, Contrastive Policy Learning (ConPoLe) that explicitly optimizes the InfoNCE loss, which lower bounds the mutual information between the current state and next states that continue on a path to the solution. ConPoLe successfully solves all four domains. Moreover, problem representations learned by ConPoLe enable accurate prediction of the categories of problems in a real mathematics curriculum. Our results suggest new directions for reinforcement learning in symbolic domains, as well as applications to mathematics education.

Exciting contemporary machine learning problems have recently been phrased in the classic formalism of tree search -- most famously, the game of Go. Interestingly, the state-space underlying these sequential decision-making problems often posses a more general latent structure than can be captured by a tree. In this work, we develop a probabilistic framework to exploit a search space's latent structure and thereby share information across the search tree. The method is based on a combination of approximate inference in jointly Gaussian models for the explored part of the problem, and an abstraction for the unexplored part that imposes a reduction of complexity ad hoc. We empirically find our algorithm to compare favorably to existing non-probabilistic alternatives in Tic-Tac-Toe and a feature selection application.