We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\"odinger equation is mapped onto a non-linear statistical regression problem of reduced complexity. Regression models are trained on and compared to atomization energies computed with hybrid density-functional theory. Cross-validation over more than seven thousand small organic molecules yields a mean absolute error of ~10 kcal/mol. Applicability is demonstrated for the prediction of molecular atomization potential energy curves.

A decision process in which rewards depend on history rather than merely on the current state is called a decision process with non-Markovian rewards (NMRDP). In decision-theoretic planning, where many desirable behaviours are more naturally expressed as properties of execution sequences rather than as properties of states, NMRDPs form a more natural model than the commonly adopted fully Markovian decision process (MDP) model. While the more tractable solution methods developed for MDPs do not directly apply in the presence of non-Markovian rewards, a number of solution methods for NMRDPs have been proposed in the literature. These all exploit a compact specification of the non-Markovian reward function in temporal logic, to automatically translate the NMRDP into an equivalent MDP which is solved using efficient MDP solution methods. This paper presents NMRDPP (Non-Markovian Reward Decision Process Planner), a software platform for the development and experimentation of methods for decision-theoretic planning with non-Markovian rewards. The current version of NMRDPP implements, under a single interface, a family of methods based on existing as well as new approaches which we describe in detail. These include dynamic programming, heuristic search, and structured methods. Using NMRDPP, we compare the methods and identify certain problem features that affect their performance. NMRDPPs treatment of non-Markovian rewards is inspired by the treatment of domain-specific search control knowledge in the TLPlan planner, which it incorporates as a special case. In the First International Probabilistic Planning Competition, NMRDPP was able to compete and perform well in both the domain-independent and hand-coded tracks, using search control knowledge in the latter.

Code optimization and high level synthesis can be posed as constraint satisfaction and optimization problems, such as graph coloring used in register allocation. Graph coloring is also used to model more traditional CSPs relevant to AI, such as planning, time-tabling and scheduling. Provably optimal solutions may be desirable for commercial and defense applications. Additionally, for applications such as register allocation and code optimization, naturally-occurring instances of graph coloring are often small and can be solved optimally. A recent wave of improvements in algorithms for Boolean satisfiability (SAT) and 0-1 Integer Linear Programming (ILP) suggests generic problem-reduction methods, rather than problem-specific heuristics, because (1) heuristics may be upset by new constraints, (2) heuristics tend to ignore structure, and (3) many relevant problems are provably inapproximable. Problem reductions often lead to highly symmetric SAT instances, and symmetries are known to slow down SAT solvers. In this work, we compare several avenues for symmetry breaking, in particular when certain kinds of symmetry are present in all generated instances. Our focus on reducing CSPs to SAT allows us to leverage recent dramatic improvement in SAT solvers and automatically benefit from future progress. We can use a variety of black-box SAT solvers without modifying their source code because our symmetry-breaking techniques are static, i.e., we detect symmetries and add symmetry breaking predicates (SBPs) during pre-processing. An important result of our work is that among the types of instance-independent SBPs we studied and their combinations, the simplest and least complete constructions are the most effective. Our experiments also clearly indicate that instance-independent symmetries should mostly be processed together with instance-specific symmetries rather than at the specification level, contrary to what has been suggested in the literature.

We present a uniform non-monotonic solution to the problems of reasoning about action on the basis of an argumentation-theoretic approach. Our theory is provably correct relative to a sensible minimisation policy introduced on top of a temporal propositional logic. Sophisticated problem domains can be formalised in our framework. As much attention of researchers in the field has been paid to the traditional and basic problems in reasoning about actions such as the frame, the qualification and the ramification problems, approaches to these problems within our formalisation lie at heart of the expositions presented in this paper.

Logical hidden Markov models (LOHMMs) upgrade traditional hidden Markov models to deal with sequences of structured symbols in the form of logical atoms, rather than flat characters. This note formally introduces LOHMMs and presents solutions to the three central inference problems for LOHMMs: evaluation, most likely hidden state sequence and parameter estimation. The resulting representation and algorithms are experimentally evaluated on problems from the domain of bioinformatics.

This paper studies the problem of learning diagnostic policies from training examples. A diagnostic policy is a complete description of the decision-making actions of a diagnostician (i.e., tests followed by a diagnostic decision) for all possible combinations of test results. An optimal diagnostic policy is one that minimizes the expected total cost, which is the sum of measurement costs and misdiagnosis costs. In most diagnostic settings, there is a tradeoff between these two kinds of costs. This paper formalizes diagnostic decision making as a Markov Decision Process (MDP). The paper introduces a new family of systematic search algorithms based on the AO* algorithm to solve this MDP. To make AO* efficient, the paper describes an admissible heuristic that enables AO* to prune large parts of the search space. The paper also introduces several greedy algorithms including some improvements over previously-published methods. The paper then addresses the question of learning diagnostic policies from examples. When the probabilities of diseases and test results are computed from training data, there is a great danger of overfitting. To reduce overfitting, regularizers are integrated into the search algorithms. Finally, the paper compares the proposed methods on five benchmark diagnostic data sets. The studies show that in most cases the systematic search methods produce better diagnostic policies than the greedy methods. In addition, the studies show that for training sets of realistic size, the systematic search algorithms are practical on todays desktop computers.

In this paper we present a new approach to modeling finite set domain constraint problems using Reduced Ordered Binary Decision Diagrams (ROBDDs). We show that it is possible to construct an efficient set domain propagator which compactly represents many set domains and set constraints using ROBDDs. We demonstrate that the ROBDD-based approach provides unprecedented flexibility in modeling constraint satisfaction problems, leading to performance improvements. We also show that the ROBDD-based modeling approach can be extended to the modeling of integer and multiset constraint problems in a straightforward manner. Since domain propagation is not always practical, we also show how to incorporate less strict consistency notions into the ROBDD framework, such as set bounds, cardinality bounds and lexicographic bounds consistency. Finally, we present experimental results that demonstrate the ROBDD-based solver performs better than various more conventional constraint solvers on several standard set constraint problems.

This paper extends the framework of partially observable Markov decision processes (POMDPs) to multi-agent settings by incorporating the notion of agent models into the state space. Agents maintain beliefs over physical states of the environment and over models of other agents, and they use Bayesian updates to maintain their beliefs over time. The solutions map belief states to actions. Models of other agents may include their belief states and are related to agent types considered in games of incomplete information. We express the agents autonomy by postulating that their models are not directly manipulable or observable by other agents. We show that important properties of POMDPs, such as convergence of value iteration, the rate of convergence, and piece-wise linearity and convexity of the value functions carry over to our framework. Our approach complements a more traditional approach to interactive settings which uses Nash equilibria as a solution paradigm. We seek to avoid some of the drawbacks of equilibria which may be non-unique and do not capture off-equilibrium behaviors. We do so at the cost of having to represent, process and continuously revise models of other agents. Since the agents beliefs may be arbitrarily nested, the optimal solutions to decision making problems are only asymptotically computable. However, approximate belief updates and approximately optimal plans are computable. We illustrate our framework using a simple application domain, and we show examples of belief updates and value functions.

Partially observable Markov decision processes (POMDPs) form an attractive and principled framework for agent planning under uncertainty. Point-based approximate techniques for POMDPs compute a policy based on a finite set of points collected in advance from the agents belief space. We present a randomized point-based value iteration algorithm called Perseus. The algorithm performs approximate value backup stages, ensuring that in each backup stage the value of each point in the belief set is improved; the key observation is that a single backup may improve the value of many belief points. Contrary to other point-based methods, Perseus backs up only a (randomly selected) subset of points in the belief set, sufficient for improving the value of each belief point in the set. We show how the same idea can be extended to dealing with continuous action spaces. Experimental results show the potential of Perseus in large scale POMDP problems.

Stochastic processes that involve the creation of objects and relations over time are widespread, but relatively poorly studied. For example, accurate fault diagnosis in factory assembly processes requires inferring the probabilities of erroneous assembly operations, but doing this efficiently and accurately is difficult. Modeled as dynamic Bayesian networks, these processes have discrete variables with very large domains and extremely high dimensionality. In this paper, we introduce relational dynamic Bayesian networks (RDBNs), which are an extension of dynamic Bayesian networks (DBNs) to first-order logic. RDBNs are a generalization of dynamic probabilistic relational models (DPRMs), which we had proposed in our previous work to model dynamic uncertain domains. We first extend the Rao-Blackwellised particle filtering described in our earlier work to RDBNs. Next, we lift the assumptions associated with Rao-Blackwellization in RDBNs and propose two new forms of particle filtering. The first one uses abstraction hierarchies over the predicates to smooth the particle filters estimates. The second employs kernel density estimation with a kernel function specifically designed for relational domains. Experiments show these two methods greatly outperform standard particle filtering on the task of assembly plan execution monitoring.