Alchemical and structural distribution based representation for improved QML

We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution functions explicitly accounting for elemental and structural degrees of freedom. Resulting QML models afford very favorable learning curves for properties of out-of-sample systems including organic molecules, non-covalently bonded protein side-chains, (H$_2$O)$_{40}$-clusters, as well as diverse crystals. The elemental components help to lower the learning curves, and, through interpolation across the periodic table, even enable "alchemical extrapolation" to covalent bonding between elements not part of training, as evinced for single, double, and triple bonds among main-group elements

ProcData: An R Package for Process Data Analysis

Process data refer to data recorded in the log files of computer-based items. These data, represented as timestamped action sequences, keep track of respondents' response processes of solving the items. Process data analysis aims at enhancing educational assessment accuracy and serving other assessment purposes by utilizing the rich information contained in response processes. The R package ProcData presented in this article is designed to provide tools for processing, describing, and analyzing process data. We define an S3 class "proc" for organizing process data and extend generic methods summary and print for class "proc". Two feature extraction methods for process data are implemented in the package for compressing information in the irregular response processes into regular numeric vectors. ProcData also provides functions for fitting and making predictions from a neural-network-based sequence model. These functions call relevant functions in package keras for constructing and training neural networks. In addition, several response process generators and a real dataset of response processes of the climate control item in the 2012 Programme for International Student Assessment are included in the package