Many methods for quantitative structure-activity relationships (QSARs) deliver point estimates only, without quantifying the uncertainty inherent in the prediction. One way to quantify the uncertainy of a QSAR prediction is to predict the conditional density of the activity given the structure instead of a point estimate. If a conditional density estimate is available, it is easy to derive prediction intervals of activities. In this paper, we experimentally evaluate and compare three methods for conditional density estimation for their suitability in QSAR modeling. In contrast to traditional methods for conditional density estimation, they are based on generic machine learning schemes, more specifically, class probability estimators. Our experiments show that a kernel estimator based on class probability estimates from a random forest classifier is highly competitive with Gaussian process regression, while taking only a fraction of the time for training. Therefore, generic machine-learning based methods for conditional density estimation may be a good and fast option for quantifying uncertainty in QSAR modeling.

In Australia, the Scientists-in-Schools program partners professional scientists with teachers from K-12 schools to improve early engagement and educational outcomes in the sciences and mathematics.  An overview of the developing syllabus of a K-6 course resulting from the pairing of a senior AI researcher with teachers from a K-6 (primary) school is presented. Now entering its third year, the course introduces the basic concepts, vocabulary and history of science generally and AI specifically in a manner that emphasises student engagement and provides a challenging but age appropriate syllabus. Reflecting on the course at this time provides an action research basis for ongoing maturation of the syllabus, and the paper is presented in that light.

When agents are acting together, they may need a simple mechanism to decide on joint actions. One possibility is to have the agents express their preferences in the form of a ballot and use a voting rule to decide the winning action(s). Unfortunately, agents may try to manipulate such an election by misreporting their preferences. Fortunately, it has been shown that it is NP-hard to compute how to manipulate a number of different voting rules. However, NP-hardness only bounds the worst-case complexity. Recent theoretical results suggest that manipulation may often be easy in practice. To address this issue, I suggest studying empirically if computational complexity is in practice a barrier to manipulation. The basic tool used in my investigations is the identification of computational "phase transitions". Such an approach has been fruitful in identifying hard instances of propositional satisfiability and other NP-hard problems. I show that phase transition behaviour gives insight into the hardness of manipulating voting rules, increasing concern that computational complexity is indeed any sort of barrier. Finally, I look at the problem of computing manipulation of other, related problems like stable marriage and tournament problems.

Symmetry can be used to help solve many problems. For instance, Einstein's famous 1905 paper ("On the Electrodynamics of Moving Bodies") uses symmetry to help derive the laws of special relativity. In artificial intelligence, symmetry has played an important role in both problem representation and reasoning. I describe recent work on using symmetry to help solve constraint satisfaction problems. Symmetries occur within individual solutions of problems as well as between different solutions of the same problem. Symmetry can also be applied to the constraints in a problem to give new symmetric constraints. Reasoning about symmetry can speed up problem solving, and has led to the discovery of new results in both graph and number theory.

We study decompositions of the global NVALUE constraint. Our main contribution is theoretical: we show that there are propagators for global constraints like NVALUE which decomposition can simulate with the same time complexity but with a much greater space complexity. This suggests that the benefit of a global propagator may often not be in saving time but in saving space. Our other theoretical contribution is to show for the first time that range consistency can be enforced on NVALUE with the same worst-case time complexity as bound consistency. Finally, the decompositions we study are readily encoded as linear inequalities. We are therefore able to use them in integer linear programs.

We consider a common type of symmetry where we have a matrix of decision variables with interchangeable rows and columns. A simple and efficient method to deal with such row and column symmetry is to post symmetry breaking constraints like DOUBLELEX and SNAKELEX. We provide a number of positive and negative results on posting such symmetry breaking constraints. On the positive side, we prove that we can compute in polynomial time a unique representative of an equivalence class in a matrix model with row and column symmetry if the number of rows (or of columns) is bounded and in a number of other special cases. On the negative side, we show that whilst DOUBLELEX and SNAKELEX are often effective in practice, they can leave a large number of symmetric solutions in the worst case. In addition, we prove that propagating DOUBLELEX completely is NP-hard. Finally we consider how to break row, column and value symmetry, correcting a result in the literature about the safeness of combining different symmetry breaking constraints. We end with the first experimental study on how much symmetry is left by DOUBLELEX and SNAKELEX on some benchmark problems.

Binary Decision Diagram (BDD) based set bounds propagation is a powerful approach to solving set-constraint satisfaction problems. However, prior BDD based techniques in- cur the significant overhead of constructing and manipulating graphs during search. We present a set-constraint solver which combines BDD-based set-bounds propagators with the learning abilities of a modern SAT solver. Together with a number of improvements beyond the basic algorithm, this solver is highly competitive with existing propagation based set constraint solvers.

Grounding is the task of reducing a first-order theory and finite domain to an equivalent propositional theory. It is used as preprocessing phase in many logic-based reasoning systems. Such systems provide a rich first-order input language to a user and can rely on efficient propositional solvers to perform the actual reasoning. Besides a first-order theory and finite domain, the input for grounders contains in many applications also additional data. By exploiting this data, the size of the grounder's output can often be reduced significantly. A common practice to improve the efficiency of a grounder in this context is by manually adding semantically redundant information to the input theory, indicating where and when the grounder should exploit the data. In this paper we present a method to compute and add such redundant information automatically. Our method therefore simplifies the task of writing input theories that can be grounded efficiently by current systems. We first present our method for classical first-order logic (FO) theories. Then we extend it to FO(ID), the extension of FO with inductive definitions, which allows for more concise and comprehensive input theories. We discuss implementation issues and experimentally validate the practical applicability of our method.

Paraphrasing methods recognize, generate, or extract phrases, sentences, or longer natural language expressions that convey almost the same information. Textual entailment methods, on the other hand, recognize, generate, or extract pairs of natural language expressions, such that a human who reads (and trusts) the first element of a pair would most likely infer that the other element is also true. Paraphrasing can be seen as bidirectional textual entailment and methods from the two areas are often similar. Both kinds of methods are useful, at least in principle, in a wide range of natural language processing applications, including question answering, summarization, text generation, and machine translation. We summarize key ideas from the two areas by considering in turn recognition, generation, and extraction methods, also pointing to prominent articles and resources.

We present a framework for reasoning about actions that not only solves the frame and ramification problems, but also the state default problem—the problem to determine what normally holds at a given time point. Yet, the framework is general enough not to be tied to a specific time structure. This is achieved as follows: We use effect axioms that draw ideas both from Reiter's successor state axioms and the non-monotonic causal theories by Giunchiglia et al. These axioms are formulated in a recently proposed unifying action calculus to guarantee independence of a specific underlying notion of time. Reiter's default logic is then wrapped around the resulting calculus and plays a key role in solving the ramification as well as the state default problem.