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Graphical models for interactive POMDPs: representations and solutions

We develop new graphical representations for the problem of sequential decision making in partially observable multiagent environments, as formalized by interactive partially observable Markov decision processes (I-POMDPs). The graphical models called interactive inf uence diagrams (I-IDs) and their dynamic counterparts, interactive dynamic inf uence diagrams (I-DIDs), seek to explicitly model the structure that is often present in real-world problems by decomposing the situation into chance and decision variables, and the dependencies between the variables. I-DIDs generalize DIDs, which may be viewed as graphical representations of POMDPs, to multiagent settings in the same way that IPOMDPs generalize POMDPs. I-DIDs may be used to compute the policy of an agent given its belief as the agent acts and observes in a setting that is populated by other interacting agents. Using several examples, we show how I-IDs and I-DIDs may be applied and demonstrate their usefulness. We also show how the models may be solved using the standard algorithms that are applicable to DIDs. Solving I-DIDs exactly involves knowing the solutions of possible models of the other agents. The space of models grows exponentially with the number of time steps. We present a method of solving I-DIDs approximately by limiting the number of other agents’ candidate models at each time step to a constant. We do this by clustering models that are likely to be behaviorally equivalent and selecting a representative set from the clusters. We discuss the error bound of the approximation technique and demonstrate its empirical performance

Polymorph identification for flexible molecules : linear regression analysis of experimental and calculated solution- and solid-state NMR data

The Δδ regression approach of Blade et al. [ J. Phys. Chem. A 2020, 124(43), 8959–8977] for accurately discriminating between solid forms using a combination of experimental solution- and solid-state NMR data with density functional theory (DFT) calculation is here extended to molecules with multiple conformational degrees of freedom, using furosemide polymorphs as an exemplar. As before, the differences in measured 1H and 13C chemical shifts between solution-state NMR and solid-state magic-angle spinning (MAS) NMR (Δδexperimental) are compared to those determined by gauge-including projector augmented wave (GIPAW) calculations (Δδcalculated) by regression analysis and a t-test, allowing the correct furosemide polymorph to be precisely identified. Monte Carlo random sampling is used to calculate solution-state NMR chemical shifts, reducing computation times by avoiding the need to systematically sample the multidimensional conformational landscape that furosemide occupies in solution. The solvent conditions should be chosen to match the molecule’s charge state between the solution and solid states. The Δδ regression approach indicates whether or not correlations between Δδexperimental and Δδcalculated are statistically significant; the approach is differently sensitive to the popular root mean squared error (RMSE) method, being shown to exhibit a much greater dynamic range. An alternative method for estimating solution-state NMR chemical shifts by approximating the measured solution-state dynamic 3D behavior with an ensemble of 54 furosemide crystal structures (polymorphs and cocrystals) from the Cambridge Structural Database (CSD) was also successful in this case, suggesting new avenues for this method that may overcome its current dependency on the prior determination of solution dynamic 3D structures

Can bounded and self-interested agents be teammates? Application to planning in ad hoc teams

Planning for ad hoc teamwork is challenging because it involves agents collaborating without any prior coordination or communication. The focus is on principled methods for a single agent to cooperate with others. This motivates investigating the ad hoc teamwork problem in the context of self-interested decision-making frameworks. Agents engaged in individual decision making in multiagent settings face the task of having to reason about other agents’ actions, which may in turn involve reasoning about others. An established approximation that operationalizes this approach is to bound the infinite nesting from below by introducing level 0 models. For the purposes of this study, individual, self-interested decision making in multiagent settings is modeled using interactive dynamic influence diagrams (I-DID). These are graphical models with the benefit that they naturally offer a factored representation of the problem, allowing agents to ascribe dynamic models to others and reason about them. We demonstrate that an implication of bounded, finitely-nested reasoning by a self-interested agent is that we may not obtain optimal team solutions in cooperative settings, if it is part of a team. We address this limitation by including models at level 0 whose solutions involve reinforcement learning. We show how the learning is integrated into planning in the context of I-DIDs. This facilitates optimal teammate behavior, and we demonstrate its applicability to ad hoc teamwork on several problem domains and configurations

Optimal control as a graphical model inference problem

We reformulate a class of non-linear stochastic optimal control problems introduced by Todorov (2007) as a Kullback-Leibler (KL) minimization problem. As a result, the optimal control computation reduces to an inference computation and approximate inference methods can be applied to efficiently compute approximate optimal controls. We show how this KL control theory contains the path integral control method as a special case. We provide an example of a block stacking task and a multi-agent cooperative game where we demonstrate how approximate inference can be successfully applied to instances that are too complex for exact computation. We discuss the relation of the KL control approach to other inference approaches to control.Comment: 26 pages, 12 Figures; Machine Learning Journal (2012