Methodological implications of critical realism for mixed-methods research

Building on recent developments in mixed methods, we discuss the methodological implications of critical realism and explore how these can guide dynamic mixed-methods research design in information systems. Specifically, we examine the core ontological assumptions of CR in order to gain some perspective on key epistemological issues such as causation and validity, and illustrate how these shape our logic of inference in the research process through what is known as retroduction. We demonstrate the value of a CR-led mixed-methods research approach by drawing on a study that examines the impact of ICT adoption in the financial services sector. In doing so, we provide insight into the interplay between qualitative and quantitative methods and the particular value of applying mixed methods guided by CR methodological principles. Our positioning of demi-regularities within the process of retroduction contributes a distinctive development in this regard. We argue that such a research design enables us to better address issues of validity and the development of more robust meta-inferences.

Machine learning for predictive condensed-phase simulation

We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using accurate, correlated quantum chemistry, and predict energies and forces in molecular aggregates ranging from clusters to solid and liquid phases. The widely used electronic-structure methods based on density-functional theory (DFT) give poor accuracy for molecular materials like water, and we show how our techniques can be used to generate systematically improvable corrections to DFT. The resulting corrected DFT scheme gives remarkably accurate predictions for the relative energies of small water clusters and of different ice structures, and greatly improves the description of the structure and dynamics of liquid water.

An expressive text-driven 3D talking head

Creating a realistic talking head, which given an arbitrary text as input generates a realistic looking face speaking the text, has been a long standing research challenge. Talking heads which cannot express emotion have been made to look very realistic by using concatenative approaches [Wang et al. 2011], however allowing the head to express emotion creates a much more challenging problem and model based approaches have shown promise in this area. While 2D talking heads currently look more realistic than their 3D counterparts, they are limited both in the range of poses they can express and in the lighting conditions that they can be rendered under. Previous attempts to produce videorealistic 3D expressive talking heads [Cao et al. 2005] have produced encouraging results but not yet achieved the level of realism of their 2D counterparts.