Some Attempts in the Rational Design of Heterogeneous Catalysts Using Density Functional Theory Calculations

Heterogeneous catalysis is of great importance both industrially and academically. Rational design of heterogeneous catalysts is highly desirable, and the computational screening and design method is one of the most promising approaches for rational design of heterogeneous catalysts. Herein, we review some attempts towards the rational catalyst design using density functional theory from our group. Some general relationships and theories on the activity and selectivity are covered, such as the Brønsted–Evans–Polanyi relation, volcano curves/surfaces, chemical potentials, optimal adsorption energy window and energy descriptor of selectivity. Furthermore, the relations of these relationships and theories to the rational design are discussed, and some examples of computational screening and design method are given.

Exact and heuristic methods for solving Boolean games

Boolean games are a framework for reasoning about the rational behavior of agents whose goals are formalized using propositional formulas. Compared to normal form games, a well-studied and related game framework, Boolean games allow for an intuitive and more compact representation of the agents’ goals. So far, Boolean games have been mainly studied in the literature from the Knowledge Representation perspective, and less attention has been paid on the algorithmic issues underlying the computation of solution concepts. Although some suggestions for solving specific classes of Boolean games have been made in the literature, there is currently no work available on the practical performance. In this paper, we propose the first technique to solve general Boolean games that does not require an exponential translation to normal-form games. Our method is based on disjunctive answer set programming and computes solutions (equilibria) of arbitrary Boolean games. It can be applied to a wide variety of solution concepts, and can naturally deal with extensions of Boolean games such as constraints and costs. We present detailed experimental results in which we compare the proposed method against a number of existing methods for solving specific classes of Boolean games, as well as adaptations of methods that were initially designed for normal-form games. We found that the heuristic methods that do not require all payoff matrix entries performed well for smaller Boolean games, while our ASP based technique is faster when the problem instances have a higher number of agents or action variables.

Semantics for possibilistic answer set programs: uncertain rules versus rules with uncertain conclusions

Although Answer Set Programming (ASP) is a powerful framework for declarative problem solving, it cannot in an intuitive way handle situations in which some rules are uncertain, or in which it is more important to satisfy some constraints than others. Possibilistic ASP (PASP) is a natural extension of ASP in which certainty weights are associated with each rule. In this paper we contrast two different views on interpreting the weights attached to rules. Under the first view, weights reflect the certainty with which we can conclude the head of a rule when its body is satisfied. Under the second view, weights reflect the certainty that a given rule restricts the considered epistemic states of an agent in a valid way, i.e. it is the certainty that the rule itself is correct. The first view gives rise to a set of weighted answer sets, whereas the second view gives rise to a weighted set of classical answer sets.

Characterizing and Extending Answer Set Semantics using Possibility Theory

Answer Set Programming (ASP) is a popular framework for modelling combinatorial problems. However, ASP cannot be used easily for reasoning about uncertain information. Possibilistic ASP (PASP) is an extension of ASP that combines possibilistic logic and ASP. In PASP a weight is associated with each rule, whereas this weight is interpreted as the certainty with which the conclusion can be established when the body is known to hold. As such, it allows us to model and reason about uncertain information in an intuitive way. In this paper we present new semantics for PASP in which rules are interpreted as constraints on possibility distributions. Special models of these constraints are then identified as possibilistic answer sets. In addition, since ASP is a special case of PASP in which all the rules are entirely certain, we obtain a new characterization of ASP in terms of constraints on possibility distributions. This allows us to uncover a new form of disjunction, called weak disjunction, that has not been previously considered in the literature. In addition to introducing and motivating the semantics of weak disjunction, we also pinpoint its computational complexity. In particular, while the complexity of most reasoning tasks coincides with standard disjunctive ASP, we find that brave reasoning for programs with weak disjunctions is easier.

Possibilistic Answer Set Programming Revisited

Possibilistic answer set programming (PASP) extends answer set programming (ASP) by attaching to each rule a degree of certainty. While such an extension is important from an application point of view, existing semantics are not well-motivated, and do not always yield intuitive results. To develop a more suitable semantics, we first introduce a characterization of answer sets of classical ASP programs in terms of possibilistic logic where an ASP program specifies a set of constraints on possibility distributions. This characterization is then naturally generalized to define answer sets of PASP programs. We furthermore provide a syntactic counterpart, leading to a possibilistic generalization of the well-known Gelfond-Lifschitz reduct, and we show how our framework can readily be implemented using standard ASP solvers.

Communicating Answer Set Programs

Answer set programming is a form of declarative programming that has proven very successful in succinctly formulating and solving complex problems. Although mechanisms for representing and reasoning with the combined answer set programs of multiple agents have already been proposed, the actual gain in expressivity when adding communication has not been thoroughly studied. We show that allowing simple programs to talk to each other results in the same expressivity as adding negation-as-failure. Furthermore, we show that the ability to focus on one program in a network of simple programs results in the same expressivity as adding disjunction in the head of the rules.

Towards Possibilistic Fuzzy Answer Set Programming

Fuzzy answer set programming (FASP) is a generalization of answer set programming to continuous domains. As it can not readily take uncertainty into account, however, FASP is not suitable as a basis for approximate reasoning and cannot easily be used to derive conclusions from imprecise information. To cope with this, we propose an extension of FASP based on possibility theory. The resulting framework allows us to reason about uncertain information in continuous domains, and thus also about information that is imprecise or vague. We propose a syntactic procedure, based on an immediate consequence operator, and provide a characterization in terms of minimal models, which allows us to straightforwardly implement our framework using existing FASP solvers.

Hidden Markov Models With Set-Valued Parameters

Hidden Markov models (HMMs) are widely used probabilistic models of sequential data. As with other probabilistic models, they require the specification of local conditional probability distributions, whose assessment can be too difficult and error-prone, especially when data are scarce or costly to acquire. The imprecise HMM (iHMM) generalizes HMMs by allowing the quantification to be done by sets of, instead of single, probability distributions. iHMMs have the ability to suspend judgment when there is not enough statistical evidence, and can serve as a sensitivity analysis tool for standard non-stationary HMMs. In this paper, we consider iHMMs under the strong independence interpretation, for which we develop efficient inference algorithms to address standard HMM usage such as the computation of likelihoods and most probable explanations, as well as performing filtering and predictive inference. Experiments with real data show that iHMMs produce more reliable inferences without compromising the computational efficiency.

Answer set programs with optional rules: a possibilistic approach

Many problems in artificial intelligence can be encoded as answer set programs (ASP) in which some rules are uncertain. ASP programs with incorrect rules may have erroneous conclusions, but due to the non-monotonic nature of ASP, omitting a correct rule may also lead to errors. To derive the most certain conclusions from an uncertain ASP program, we thus need to consider all situations in which some, none, or all of the least certain rules are omitted. This corresponds to treating some rules as optional and reasoning about which conclusions remain valid regardless of the inclusion of these optional rules. While a version of possibilistic ASP (PASP) based on this view has recently been introduced, no implementation is currently available. In this paper we propose a simulation of the main reasoning tasks in PASP using (disjunctive) ASP programs, allowing us to take advantage of state-of-the-art ASP solvers. Furthermore, we identify how several interesting AI problems can be naturally seen as special cases of the considered reasoning tasks, including cautious abductive reasoning and conformant planning. As such, the proposed simulation enables us to solve instances of the latter problem types that are more general than what current solvers can handle.

Comprehensive molecular pathology analysis of small bowel adenocarcinoma reveals novel targets with potential for clinical utility

Small bowel accounts for only 0.5% of cancer cases in the US but incidence rates have been rising at 2.4% per year over the past decade. One-third of these are adenocarcinomas but little is known about their molecular pathology and no molecular markers are available for clinical use. Using a retrospective 28 patient matched normal-tumor cohort, next-generation sequencing, gene expression arrays and CpG methylation arrays were used for molecular profiling. Next-generation sequencing identified novel mutations in IDH1, CDH1, KIT, FGFR2, FLT3, NPM1, PTEN, MET, AKT1, RET, NOTCH1 and ERBB4. Array data revealed 17% of CpGs and 5% of RNA transcripts assayed to be differentially methylated and expressed respectively (p < 0.01). Merging gene expression and DNA methylation data revealed CHN2 as consistently hypermethylated and downregulated in this disease (Spearman -0.71, p < 0.001). Mutations in TP53 which were found in more than half of the cohort (15/28) and Kazald1 hypomethylation were both were indicative of poor survival (p = 0.03, HR = 3.2 and p = 0.01, HR = 4.9 respectively). By integrating high-throughput mutational, gene expression and DNA methylation data, this study reveals for the first time the distinct molecular profile of small bowel adenocarcinoma and highlights potential clinically exploitable markers.

A primer for use of genetic tools in selecting and testing the suitability of set-aside sites protected from deep-sea seafloor massive sulfide mining activities

Seafloor massive sulfide (SMS) mining will likely occur at hydrothermal systems in the near future. Alongside their mineral wealth, SMS deposits also have considerable biological value. Active SMS deposits host endemic hydrothermal vent communities, whilst inactive deposits support communities of deep water corals and other suspension feeders. Mining activities are expected to remove all large organisms and suitable habitat in the immediate area, making vent endemic organisms particularly at risk from habitat loss and localised extinction. As part of environmental management strategies designed to mitigate the effects of mining, areas of seabed need to be protected to preserve biodiversity that is lost at the mine site and to preserve communities that support connectivity among populations of vent animals in the surrounding region. These "set-aside" areas need to be biologically similar to the mine site and be suitably connected, mostly by transport of larvae, to neighbouring sites to ensure exchange of genetic material among remaining populations. Establishing suitable set-asides can be a formidable task for environmental managers, however the application of genetic approaches can aid set-aside identification, suitability assessment and monitoring. There are many genetic tools available, including analysis of mitochondrial DNA (mtDNA) sequences (e.g. COI or other suitable mtDNA genes) and appropriate nuclear DNA markers (e.g. microsatellites, single nucleotide polymorphisms), environmental DNA (eDNA) techniques and microbial metagenomics. When used in concert with traditional biological survey techniques, these tools can help to identify species, assess the genetic connectivity among populations and assess the diversity of communities. How these techniques can be applied to set-aside decision making is discussed and recommendations are made for the genetic characteristics of set-aside sites. A checklist for environmental regulators forms a guide to aid decision making on the suitability of set-aside design and assessment using genetic tools. This non-technical primer document represents the views of participants in the VentBase 2014 workshop.

Towards rational catalyst design: a general optimization framework

Rational catalyst design is one of the most fundamental goals in heterogeneous catalysis. Herein, we briefly review our previous design work, and then introduce a general optimization framework, which converts catalyst design into an optimization problem. Furthermore, an example is given using the gradient ascent method to show how this framework can be used for rational catalyst design. This framework may be applied to other design schemes.