Cross-validation on 7165 molecules yields a mean absolute error of 9.9 kcal/mol, which is an order of magnitude more accurate than counting bonds or semiempirical quantum chemistry. We use the GDB data base, a library of nearly one billion organic molecules that are stable and synthetically accessible according to organic chemistry rules [15]. While potentially applicable to any stoichiometry, as a proof of principle we restrict ourselves to small organic molecules. Specifically, we define a controlled test-bed consisting of all 7165 organic molecules from the GDB data base with up to seven "heavy" atoms that contain C, N, O, or S, being saturated with hydrogen atoms. Atomization energies range from -800 to -2000 kcal/mol.

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 study an approach to policy selection for large relational Markov Decision Processes (MDPs). We consider a variant of approximate policy iteration (API) that replaces the usual value-function learning step with a learning step in policy space. This is advantageous in domains where good policies are easier to represent and learn than the corresponding value functions, which is often the case for the relational MDPs we are interested in. In order to apply API to such problems, we introduce a relational policy language and corresponding learner. In addition, we introduce a new bootstrapping routine for goal-based planning domains, based on random walks. Such bootstrapping is necessary for many large relational MDPs, where reward is extremely sparse, as API is ineffective in such domains when initialized with an uninformed policy. Our experiments show that the resulting system is able to find good policies for a number of classical planning domains and their stochastic variants by solving them as extremely large relational MDPs. The experiments also point to some limitations of our approach, suggesting future work.

Despite recent progress in AI planning, many benchmarks remain challenging for current planners. In many domains, the performance of a planner can greatly be improved by discovering and exploiting information about the domain structure that is not explicitly encoded in the initial PDDL formulation. In this paper we present and compare two automated methods that learn relevant information from previous experience in a domain and use it to solve new problem instances. Our methods share a common four-step strategy. First, a domain is analyzed and structural information is extracted, then macro-operators are generated based on the previously discovered structure. A filtering and ranking procedure selects the most useful macro-operators. Finally, the selected macros are used to speed up future searches. We have successfully used such an approach in the fourth international planning competition IPC-4. Our system, Macro-FF, extends Hoffmanns state-of-the-art planner FF 2.3 with support for two kinds of macro-operators, and with engineering enhancements. We demonstrate the effectiveness of our ideas on benchmarks from international planning competitions. Our results indicate a large reduction in search effort in those complex domains where structural information can be inferred.

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 is the third of three papers describing ZAP, a satisfiability engine that substantially generalizes existing tools while retaining the performance characteristics of modern high-performance solvers. The fundamental idea underlying ZAP is that many problems passed to such engines contain rich internal structure that is obscured by the Boolean representation used; our goal has been to define a representation in which this structure is apparent and can be exploited to improve computational performance. The first paper surveyed existing work that (knowingly or not) exploited problem structure to improve the performance of satisfiability engines, and the second paper showed that this structure could be understood in terms of groups of permutations acting on individual clauses in any particular Boolean theory. We conclude the series by discussing the techniques needed to implement our ideas, and by reporting on their performance on a variety of problem instances.

We present a novel approach to the automatic acquisition of taxonomies or concept hierarchies from a text corpus. The approach is based on Formal Concept Analysis (FCA), a method mainly used for the analysis of data, i.e. for investigating and processing explicitly given information. We follow Harris' distributional hypothesis and model the context of a certain term as a vector representing syntactic dependencies which are automatically acquired from the text corpus with a linguistic parser. On the basis of this context information, FCA produces a lattice that we convert into a special kind of partial order constituting a concept hierarchy. The approach is evaluated by comparing the resulting concept hierarchies with handcrafted taxonomies for two domains: tourism and finance. We also directly compare our approach with hierarchical agglomerative clustering as well as with Bi-Section-KMeans as an instance of a divisive clustering algorithm. Furthermore, we investigate the impact of using different measures weighting the contribution of each attribute as well as of applying a particular smoothing technique to cope with data sparseness.

This is the second of three planned papers describing ZAP, a satisfiability engine that substantially generalizes existing tools while retaining the performance characteristics of modern high performance solvers. The fundamental idea underlying ZAP is that many problems passed to such engines contain rich internal structure that is obscured by the Boolean representation used; our goal is to define a representation in which this structure is apparent and can easily be exploited to improve computational performance. This paper presents the theoretical basis for the ideas underlying ZAP, arguing that existing ideas in this area exploit a single, recurring structure in that multiple database axioms can be obtained by operating on a single axiom using a subgroup of the group of permutations on the literals in the problem. We argue that the group structure precisely captures the general structure at which earlier approaches hinted, and give numerous examples of its use. We go on to extend the Davis-Putnam-Logemann-Loveland inference procedure to this broader setting, and show that earlier computational improvements are either subsumed or left intact by the new method. The third paper in this series discusses ZAPs implementation and presents experimental performance results.

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.

Software agents can be used to automate many of the tedious, time-consuming information processing tasks that humans currently have to complete manually. However, to do so, agent plans must be capable of representing the myriad of actions and control flows required to perform those tasks. In addition, since these tasks can require integrating multiple sources of remote information ? typically, a slow, I/O-bound process ? it is desirable to make execution as efficient as possible. To address both of these needs, we present a flexible software agent plan language and a highly parallel execution system that enable the efficient execution of expressive agent plans. The plan language allows complex tasks to be more easily expressed by providing a variety of operators for flexibly processing the data as well as supporting subplans (for modularity) and recursion (for indeterminate looping). The executor is based on a streaming dataflow model of execution to maximize the amount of operator and data parallelism possible at runtime. We have implemented both the language and executor in a system called THESEUS. Our results from testing THESEUS show that streaming dataflow execution can yield significant speedups over both traditional serial (von Neumann) as well as non-streaming dataflow-style execution that existing software and robot agent execution systems currently support. In addition, we show how plans written in the language we present can represent certain types of subtasks that cannot be accomplished using the languages supported by network query engines. Finally, we demonstrate that the increased expressivity of our plan language does not hamper performance; specifically, we show how data can be integrated from multiple remote sources just as efficiently using our architecture as is possible with a state-of-the-art streaming-dataflow network query engine.