Heuristic Search for Planning with Different Forced Goal-Ordering Constraints

Planning with forced goal-ordering (FGO) constraints has been proposed many times over the years, but there are still major difficulties in realizing these FGOs in plan generation. In certain planning domains, all the FGOs exist in the initial state. No matter which approach is adopted to achieve a subgoal, all the subgoals should be achieved in a given sequence from the initial state. Otherwise, the planning may arrive at a deadlock. For some other planning domains, there is no FGO in the initial state. However, FGO may occur during the planning process if certain subgoal is achieved by an inappropriate approach. This paper contributes to illustrate that it is the excludable constraints among the goal achievement operations (GAO) of different subgoals that introduce the FGOs into the planning problem, and planning with FGO is still a challenge for the heuristic search based planners. Then, a novel multistep forward search algorithm is proposed which can solve the planning problem with different FGOs efficiently

A treatment of stereochemistry in computer aided organic synthesis

This thesis describes the author’s contributions to a new stereochemical processing module constructed for the ARChem retrosynthesis program. The purpose of the module is to add the ability to perform enantioselective and diastereoselective retrosynthetic disconnections and generate appropriate precursor molecules. The module uses evidence based rules generated from a large database of literature reactions. Chapter 1 provides an introduction and critical review of the published body of work for computer aided synthesis design. The role of computer perception of key structural features (rings, functions groups etc.) and the construction and use of reaction transforms for generating precursors is discussed. Emphasis is also given to the application of strategies in retrosynthetic analysis. The availability of large reaction databases has enabled a new generation of retrosynthesis design programs to be developed that use automatically generated transforms assembled from published reactions. A brief description of the transform generation method employed by ARChem is given. Chapter 2 describes the algorithms devised by the author for handling the computer recognition and representation of the stereochemical features found in molecule and reaction scheme diagrams. The approach is generalised and uses flexible recognition patterns to transform information found in chemical diagrams into concise stereo descriptors for computer processing. An algorithm for efficiently comparing and classifying pairs of stereo descriptors is described. This algorithm is central for solving the stereochemical constraints in a variety of substructure matching problems addressed in chapter 3. The concise representation of reactions and transform rules as hyperstructure graphs is described. Chapter 3 is concerned with the efficient and reliable detection of stereochemical symmetry in both molecules, reactions and rules. A novel symmetry perception algorithm, based on a constraints satisfaction problem (CSP) solver, is described. The use of a CSP solver to implement an isomorph‐free matching algorithm for stereochemical substructure matching is detailed. The prime function of this algorithm is to seek out unique retron locations in target molecules and then to generate precursor molecules without duplications due to symmetry. Novel algorithms for classifying asymmetric, pseudo‐asymmetric and symmetric stereocentres; meso, centro, and C2 symmetric molecules; and the stereotopicity of trigonal (sp2) centres are described. Chapter 4 introduces and formalises the annotated structural language used to create both retrosynthetic rules and the patterns used for functional group recognition. A novel functional group recognition package is described along with its use to detect important electronic features such as electron‐withdrawing or donating groups and leaving groups. The functional groups and electronic features are used as constraints in retron rules to improve transform relevance. Chapter 5 details the approach taken to design detailed stereoselective and substrate controlled transforms from organised hierarchies of rules. The rules employ a rich set of constraints annotations that concisely describe the keying retrons. The application of the transforms for collating evidence based scoring parameters from published reaction examples is described. A survey of available reaction databases and the techniques for mining stereoselective reactions is demonstrated. A data mining tool was developed for finding the best reputable stereoselective reaction types for coding as transforms. For various reasons it was not possible during the research period to fully integrate this work with the ARChem program. Instead, Chapter 6 introduces a novel one‐step retrosynthesis module to test the developed transforms. The retrosynthesis algorithms use the organisation of the transform rule hierarchy to efficiently locate the best retron matches using all applicable stereoselective transforms. This module was tested using a small set of selected target molecules and the generated routes were ranked using a series of measured parameters including: stereocentre clearance and bond cleavage; example reputation; estimated stereoselectivity with reliability; and evidence of tolerated functional groups. In addition a method for detecting regioselectivity issues is presented. This work presents a number of algorithms using common set and graph theory operations and notations. Appendix A lists the set theory symbols and meanings. Appendix B summarises and defines the common graph theory terminology used throughout this thesis

Conflicting Objectives in Decisions

This book deals with quantitative approaches in making decisions when conflicting objectives are present. This problem is central to many applications of decision analysis, policy analysis, operational research, etc. in a wide range of fields, for example, business, economics, engineering, psychology, and planning. The book surveys different approaches to the same problem area and each approach is discussed in considerable detail so that the coverage of the book is both broad and deep. The problem of conflicting objectives is of paramount importance, both in planned and market economies, and this book represents a cross-cultural mixture of approaches from many countries to the same class of problem

Numerical solution of optimal control problems with implicitly defined discontinuities with applications in engineering

In the thesis on hand we treat optimal control problems for implicitly discontinuous dynamical processes. We give a general model formulation which includes implicitly given state dependent discontinuities in the right hand sides of the DAE system. The formulation is adapted to real-world applications from chemical and biotechnological engineering. The resulting problems are large scale constrained problems of optimal control with implicitly given discontinuities of a priori unknown chronology and number. Our solution approach builds on the direct multiple shooting approach which allows the combination of appropriate DAE solvers with modern simultaneous optimization strategies. To solve the underlying optimization problem we apply SQP methods. We explain our strategy to provide sensitivity information at the presence of implicitly given discontinuities for large scale models. Efficient techniques for the derivative generation of the right hand sides particularly adapted to structural sparsity pattern changes of the adjacent Jacobians are presented. We formulate an algorithm to treat the optimization problem which depends on the chronology and number of discontinuities occuring in a digraph given by the successive trajectories of the SQP steps. We explain our modeling of a complex rack-in process of a distillation column and present the models of two biotechnological processes. Each of the models is equipped with characteristical implicit state dependent discontinuities of a priori unknown chronology. In numerical experiments we show the efficient applicability of our algorithms to the presented chemical process and to the two biotechnological applications. We apply our approach to optimal feedback control of a biotechnological application with implicit discontinuities

Exploiting Structure in Backtracking Algorithms for Propositional and Probabilistic Reasoning

Boolean propositional satisfiability (SAT) and probabilistic reasoning represent two core problems in AI. Backtracking based algorithms have been applied in both problems. In this thesis, I investigate structure-based techniques for solving real world SAT and Bayesian networks, such as software testing and medical diagnosis instances. When solving a SAT instance using backtracking search, a sequence of decisions must be made as to which variable to branch on or instantiate next. Real world problems are often amenable to a divide-and-conquer strategy where the original instance is decomposed into independent sub-problems. Existing decomposition techniques are based on pre-processing the static structure of the original problem. I propose a dynamic decomposition method based on hypergraph separators. Integrating this dynamic separator decomposition into the variable ordering of a modern SAT solver leads to speedups on large real world SAT problems. Encoding a Bayesian network into a CNF formula and then performing weighted model counting is an effective method for exact probabilistic inference. I present two encodings for improving this approach with noisy-OR and noisy-MAX relations. In our experiments, our new encodings are more space efficient and can speed up the previous best approaches over two orders of magnitude. The ability to solve similar problems incrementally is critical for many probabilistic reasoning problems. My aim is to exploit the similarity of these instances by forwarding structural knowledge learned during the analysis of one instance to the next instance in the sequence. I propose dynamic model counting and extend the dynamic decomposition and caching technique to multiple runs on a series of problems with similar structure. This allows us to perform Bayesian inference incrementally as the evidence, parameter, and structure of the network change. Experimental results show that my approach yields significant improvements over previous model counting approaches on multiple challenging Bayesian network instances

Strategic Argumentation Dialogues for Persuasion: Framework and Experiments Based on Modelling the Beliefs and Concerns of the Persuadee

Persuasion is an important and yet complex aspect of human intelligence. When undertaken through dialogue, the deployment of good arguments, and therefore counterarguments, clearly has a significant effect on the ability to be successful in persuasion. Two key dimensions for determining whether an argument is good in a particular dialogue are the degree to which the intended audience believes the argument and counterarguments, and the impact that the argument has on the concerns of the intended audience. In this paper, we present a framework for modelling persuadees in terms of their beliefs and concerns, and for harnessing these models in optimizing the choice of move in persuasion dialogues. Our approach is based on the Monte Carlo Tree Search which allows optimization in real-time. We provide empirical results of a study with human participants showing that our automated persuasion system based on this technology is superior to a baseline system that does not take the beliefs and concerns into account in its strategy.Comment: The Data Appendix containing the arguments, argument graphs, assignment of concerns to arguments, preferences over concerns, and assignment of beliefs to arguments, is available at the link http://www0.cs.ucl.ac.uk/staff/a.hunter/papers/unistudydata.zip The code is available at https://github.com/ComputationalPersuasion/MCC