The accurate prediction of molecular energetics in chemical compound space is a crucial ingredient for rational compound design. The inherently graph-like, non-vectorial nature of molecular data gives rise to a unique and difficult machine learning problem. In this paper, we adopt a learning-from-scratch approach where quantum-mechanical molecular energies are predicted directly from the raw molecular geometry. The study suggests a benefit from setting flexible priors and enforcing invariance stochastically rather than structurally. Our results improve the state-of-the-art by a factor of almost three, bringing statistical methods one step closer to the holy grail of ''chemical accuracy''.

For robots to be accommodated in human spaces and in humans daily activities, robots should be able to understand messages from the human conversation partner. In the same light, humans must also understand the messages that are being communicated by robots, including the non-verbal ones. We conducted a web-based video study wherein participants gave interpretations on the iconic gestures and emblems that were produced by an anthropomorphic robot. Out of the 15 gestures presented, we found 6 robotic gestures that can be accurately recognized by the human observer. These were nodding, clapping, hugging, expressing anger, walking, and flying. We reviewed these gestures for their meaning from literatures in human and animal behavior. We conclude by discussing the possible implications of these gestures for the design of social robots that are aimed to have engaging interactions with humans.

In this tutorial, I will discuss the details about how Probabilistic Latent Semantic Analysis (PLSA) is formalized and how different learning algorithms are proposed to learn the model.

In this paper, we consider the important problem of safe exploration in reinforcement learning. While reinforcement learning is well-suited to domains with complex transition dynamics and high-dimensional state-action spaces, an additional challenge is posed by the need for safe and efficient exploration. Traditional exploration techniques are not particularly useful for solving dangerous tasks, where the trial and error process may lead to the selection of actions whose execution in some states may result in damage to the learning system (or any other system). Consequently, when an agent begins an interaction with a dangerous and high-dimensional state-action space, an important question arises; namely, that of how to avoid (or at least minimize) damage caused by the exploration of the state-action space. We introduce the PI-SRL algorithm which safely improves suboptimal albeit robust behaviors for continuous state and action control tasks and which efficiently learns from the experience gained from the environment. We evaluate the proposed method in four complex tasks: automatic car parking, pole-balancing, helicopter hovering, and business management.

This paper presents a model based on an hybrid system to numerically simulate the climbing phase of an aircraft. This model is then used within a trajectory prediction tool. Finally, the Covariance Matrix Adaptation Evolution Strategy (CMA-ES) optimization algorithm is used to tune five selected parameters, and thus improve the accuracy of the model. Incorporated within a trajectory prediction tool, this model can be used to derive the order of magnitude of the prediction error over time, and thus the domain of validity of the trajectory prediction. A first validation experiment of the proposed model is based on the errors along time for a one-time trajectory prediction at the take off of the flight with respect to the default values of the theoretical BADA model. This experiment, assuming complete information, also shows the limit of the model. A second experiment part presents an on-line trajectory prediction, in which the prediction is continuously updated based on the current aircraft position. This approach raises several issues, for which improvements of the basic model are proposed, and the resulting trajectory prediction tool shows statistically significantly more accurate results than those of the default model.

We select policies for large Markov Decision Processes (MDPs) with compact first-order representations. We find policies that generalize well as the number of objects in the domain grows, potentially without bound. Existing dynamic-programming approaches based on flat, propositional, or first-order representations either are impractical here or do not naturally scale as the number of objects grows without bound. We implement and evaluate an alternative approach that induces first-order policies using training data constructed by solving small problem instances using PGraphplan (Blum & Langford, 1999). Our policies are represented as ensembles of decision lists, using a taxonomic concept language. This approach extends the work of Martin and Geffner (2000) to stochastic domains, ensemble learning, and a wider variety of problems. Empirically, we find "good" policies for several stochastic first-order MDPs that are beyond the scope of previous approaches. We also discuss the application of this work to the relational reinforcement-learning problem.

We use princiles of fuzzy logic to develop a general model representing several processes in a system's operation characterized by a degree of vagueness and/or uncertainy. Further, we introduce three altenative measures of a fuzzy system's effectiveness connected to the above model. An applcation is also developed for the Mathematical Modelling process illustrating our results.

Many problems in sequential decision making and stochastic control often have natural multiscale structure: sub-tasks are assembled together to accomplish complex goals. Systematically inferring and leveraging hierarchical structure, particularly beyond a single level of abstraction, has remained a longstanding challenge. We describe a fast multiscale procedure for repeatedly compressing, or homogenizing, Markov decision processes (MDPs), wherein a hierarchy of sub-problems at different scales is automatically determined. Coarsened MDPs are themselves independent, deterministic MDPs, and may be solved using existing algorithms. The multiscale representation delivered by this procedure decouples sub-tasks from each other and can lead to substantial improvements in convergence rates both locally within sub-problems and globally across sub-problems, yielding significant computational savings. A second fundamental aspect of this work is that these multiscale decompositions yield new transfer opportunities across different problems, where solutions of sub-tasks at different levels of the hierarchy may be amenable to transfer to new problems. Localized transfer of policies and potential operators at arbitrary scales is emphasized. Finally, we demonstrate compression and transfer in a collection of illustrative domains, including examples involving discrete and continuous statespaces.

Training a Support Vector Machine (SVM) requires the solution of a quadratic programming problem (QP) whose computational complexity becomes prohibitively expensive for large scale datasets. Traditional optimization methods cannot be directly applied in these cases, mainly due to memory restrictions. By adopting a slightly different objective function and under mild conditions on the kernel used within the model, efficient algorithms to train SVMs have been devised under the name of Core Vector Machines (CVMs). This framework exploits the equivalence of the resulting learning problem with the task of building a Minimal Enclosing Ball (MEB) problem in a feature space, where data is implicitly embedded by a kernel function. In this paper, we improve on the CVM approach by proposing two novel methods to build SVMs based on the Frank-Wolfe algorithm, recently revisited as a fast method to approximate the solution of a MEB problem. In contrast to CVMs, our algorithms do not require to compute the solutions of a sequence of increasingly complex QPs and are defined by using only analytic optimization steps. Experiments on a large collection of datasets show that our methods scale better than CVMs in most cases, sometimes at the price of a slightly lower accuracy. As CVMs, the proposed methods can be easily extended to machine learning problems other than binary classification. However, effective classifiers are also obtained using kernels which do not satisfy the condition required by CVMs and can thus be used for a wider set of problems.

Computational thinking is a new problem soling method named for its extensive use of computer science techniques. It synthesizes critical thinking and existing knowledge and applies them in solving complex technological problems. The term was coined by J. Wing, but the relationship between computational and critical thinking, the two modes of thiking in solving problems, has not been yet learly established. This paper aims at shedding some light into this relationship. We also present two classroom experiments performed recently at the Graduate Technological Educational Institute of Patras in Greece. The results of these experiments give a strong indication that the use of computers as a tool for problem solving enchances the students' abilities in solving real world problems involving mathematical modelling. This is also crossed by earlier findings of other researchers for the problem solving process in general (not only for mathematical problems).