Multivariate Analysis Applications in X-ray Diffraction

: Multivariate analysis (MA) is becoming a fundamental tool for processing in an efficient way the large amount of data collected in X-ray diffraction experiments. Multi-wedge data collections can increase the data quality in case of tiny protein crystals; in situ or operando setups allow investigating changes on powder samples occurring during repeated fast measurements; pump and probe experiments at X-ray free-electron laser (XFEL) sources supply structural characterization of fast photo-excitation processes. In all these cases, MA can facilitate the extraction of relevant information hidden in data, disclosing the possibility of automatic data processing even in absence of a priori structural knowledge. MA methods recently used in the field of X-ray diffraction are here reviewed and described, giving hints about theoretical background and possible applications. The use of MA in the framework of the modulated enhanced diffraction technique is described in detail

Program Evaluation and Causal Inference with High-Dimensional Data

In this paper, we provide efficient estimators and honest confidence bands for a variety of treatment effects including local average (LATE) and local quantile treatment effects (LQTE) in data-rich environments. We can handle very many control variables, endogenous receipt of treatment, heterogeneous treatment effects, and function-valued outcomes. Our framework covers the special case of exogenous receipt of treatment, either conditional on controls or unconditionally as in randomized control trials. In the latter case, our approach produces efficient estimators and honest bands for (functional) average treatment effects (ATE) and quantile treatment effects (QTE). To make informative inference possible, we assume that key reduced form predictive relationships are approximately sparse. This assumption allows the use of regularization and selection methods to estimate those relations, and we provide methods for post-regularization and post-selection inference that are uniformly valid (honest) across a wide-range of models. We show that a key ingredient enabling honest inference is the use of orthogonal or doubly robust moment conditions in estimating certain reduced form functional parameters. We illustrate the use of the proposed methods with an application to estimating the effect of 401(k) eligibility and participation on accumulated assets.Comment: 118 pages, 3 tables, 11 figures, includes supplementary appendix. This version corrects some typos in Example 2 of the published versio

Analysis of an Intelligence Dataset

In this issue, psychometrics researchers were invited to make reanalyses or extensions of a previously published dataset from a recent paper by Myszkowski and Storme (2018). The dataset analyzed consisted of responses to a multiple-choice logical reasoning nonverbal test, comprising the last series of Raven’s (1941) Standard Progressive Matrices. Although the original paper already proposed several modeling strategies, this issue presents new or improved procedures to study the psychometrics properties of tests of this type

Coarse-grained modeling for molecular discovery:Applications to cardiolipin-selectivity

The development of novel materials is pivotal for addressing global challenges such as achieving sustainability, technological progress, and advancements in medical technology. Traditionally, developing or designing new molecules was a resource-intensive endeavor, often reliant on serendipity. Given the vast space of chemically feasible drug-like molecules, estimated between 106 - 10100 compounds, traditional in vitro techniques fall short.Consequently, in silico tools such as virtual screening and molecular modeling have gained increasing recognition. However, the computational cost and the limited precision of the utilized molecular models still limit computational molecular design.This thesis aimed to enhance the molecular design process by integrating multiscale modeling and free energy calculations. Employing a coarse-grained model allowed us to efficiently traverse a significant portion of chemical space and reduce the sampling time required by molecular dynamics simulations. The physics-informed nature of the applied Martini force field and its level of retained structural detail make the model a suitable starting point for the focused learning of molecular properties.We applied our proposed approach to a cardiolipin bilayer, posing a relevant and challenging problem and facilitating reasonable comparison to experimental measurements.We identified promising molecules with defined properties within the resolution limit of a coarse-grained representation. Furthermore, we were able to bridge the gap from in silico predictions to in vitro and in vivo experiments, supporting the validity of the theoretical concept. The findings underscore the potential of multiscale modeling and free-energy calculations in enhancing molecular discovery and design and offer a promising direction for future research

Coarse-grained modeling for molecular discovery:Applications to cardiolipin-selectivity

The development of novel materials is pivotal for addressing global challenges such as achieving sustainability, technological progress, and advancements in medical technology. Traditionally, developing or designing new molecules was a resource-intensive endeavor, often reliant on serendipity. Given the vast space of chemically feasible drug-like molecules, estimated between 106 - 10100 compounds, traditional in vitro techniques fall short.Consequently, in silico tools such as virtual screening and molecular modeling have gained increasing recognition. However, the computational cost and the limited precision of the utilized molecular models still limit computational molecular design.This thesis aimed to enhance the molecular design process by integrating multiscale modeling and free energy calculations. Employing a coarse-grained model allowed us to efficiently traverse a significant portion of chemical space and reduce the sampling time required by molecular dynamics simulations. The physics-informed nature of the applied Martini force field and its level of retained structural detail make the model a suitable starting point for the focused learning of molecular properties.We applied our proposed approach to a cardiolipin bilayer, posing a relevant and challenging problem and facilitating reasonable comparison to experimental measurements.We identified promising molecules with defined properties within the resolution limit of a coarse-grained representation. Furthermore, we were able to bridge the gap from in silico predictions to in vitro and in vivo experiments, supporting the validity of the theoretical concept. The findings underscore the potential of multiscale modeling and free-energy calculations in enhancing molecular discovery and design and offer a promising direction for future research