The Future of Collaborative Human-Artificial Intelligence Decision-Making for Mission Planning.

In an increasingly complex military operating environment, next generation wargaming platforms can reduce risk, decrease operating costs, and improve overall outcomes. Novel Artificial Intelligence (AI) enabled wargaming approaches, based on software platforms with multimodal interaction and visualization capacity, are essential to provide the decision-making flexibility and adaptability required to meet current and emerging realities of warfighting. We highlight three areas of development for future warfighter-machine interfaces: AI-directed decisional guidance, computationally informed decision-making, and realistic representations of decision spaces.

Heuristic Global Optimization in Chemical Compound Space.

We report developments in combinatorial optimization under constraints in chemical space. We considered random functions, which serve as a baseline to measure performance, and constrained optimizations over two databases of electrochromic molecules (∼5000 and 10, respectively). These problems were optimized using sequential heuristic next-neighbor search (HNNS) (introduced in Elward and Rinderspacher 2015, 17, 24322 and Elward and Rinderspacher 2018, 3, 485) and kernel-based efficient global optimization (EGO) with two reordering strategies.

Theory of wavelet-based coarse-graining hierarchies for molecular dynamics.

We present a multiresolution approach to compressing the degrees of freedom and potentials associated with molecular dynamics, such as the bond potentials. The approach suggests a systematic way to accelerate large-scale molecular simulations with more than two levels of coarse graining, particularly applications of polymeric materials. In particular, we derive explicit models for (arbitrarily large) linear (homo)polymers and iterative methods to compute large-scale wavelet decompositions from fragment solutions.

Smooth heuristic optimization on a complex chemical subspace.

Several algorithms for optimizing a combinatorial subspace of chemical compound space with constraints are compared. The test system is a library of organic chromophores for electro-optic applications. The constraints on the optimization include the maximization of the candidate structure hyperpolarizability while keeping the absorption within acceptable limits in the range of 400-700 nm.