The accurate and reliable prediction of properties of molecules typically requires computationally intensive quantum-chemical calculations. Recently, machine learning techniques applied to ab initio calculations have been proposed as an efficient approach for describing the energies of molecules in their given ground-state structure throughout chemical compound space (Rupp et al. Phys. Rev. Lett. 2012, 108, 058301). In this paper we outline a number of established machine learning techniques and investigate the influence of the molecular representation on the methods performance. The best methods achieve prediction errors of 3 kcal/mol for the atomization energies of a wide variety of molecules. Rationales for this performance improvement are given together with pitfalls and challenges when applying machine learning approaches to the prediction of quantum-mechanical observables.

Noninvasive Brain Computer Interfaces (BCI) have been promoted to be used for neuroprosthetics. However, reports on applications with electroencephalography (EEG) show a demand for a better accuracy and stability. Here we investigate whether near-infrared spectroscopy (NIRS) can be used to enhance the EEG approach. In our study both methods were applied simultaneously in a real-time Sensory Motor Rhythm (SMR)-based BCI paradigm, involving executed movements as well as motor imagery. We tested how the classification of NIRS data can complement ongoing real-time EEG classification. Our results show that simultaneous measurements of NIRS and EEG can significantly improve the classification accuracy of motor imagery in over 90% of considered subjects and increases performance by 5% on average (p<0:01). However, the long time delay of the hemodynamic response may hinder an overall increase of bit-rates. Furthermore we find that EEG and NIRS complement each other in terms of information content and are thus a viable multimodal imaging technique, suitable for BCI.

Background Electroencephalography (EEG)-based brain-computer interface (BCI) systems are mainly divided into three major paradigms: motor imagery (MI), event-related potential (ERP), and steady-state visually evoked potential (SSVEP). Here, we present a BCI dataset that includes the three major BCI paradigms with a large number of subjects over multiple sessions. In addition, information about the psychological and physiological conditions of BCI users was obtained using a questionnaire, and task-unrelated parameters such as resting state, artifacts, and electromyography of both arms were also recorded. We evaluated the decoding accuracies for the individual paradigms and determined performance variations across both subjects and sessions. Furthermore, we looked for more general, severe cases of BCI illiteracy than have been previously reported in the literature. Results Average decoding accuracies across all subjects and sessions were 71.1% (± 0.15), 96.7% (± 0.05), and 95.1% (± 0.09), and rates of BCI illiteracy were 53.7%, 11.1%, and 10.2% for MI, ERP, and SSVEP, respectively. Compared to the ERP and SSVEP paradigms, the MI paradigm exhibited large performance variations between both subjects and sessions. Furthermore, we found that 27.8% (15 out of 54) of users were universally BCI literate, i.e., they were able to proficiently perform all three paradigms. Interestingly, we found no universally illiterate BCI user, i.e., all participants were able to control at least one type of BCI system. Conclusions Our EEG dataset can be utilized for a wide range of BCI-related research questions. All methods for the data analysis in this study are supported with fully open-source scripts that can aid in every step of BCI technology. Furthermore, our results support previous but disjointed findings on the phenomenon of BCI illiteracy.

Brain–computer interfacing (BCI) is a steadily growing area of research. While initially BCI research was focused on applications for paralyzed patients, increasingly more alternative applications in healthy human subjects are proposed and investigated. In particular, monitoring of mental states and decoding of covert user states have seen a strong rise of interest. Here, we present some examples of such novel applications which provide evidence for the promising potential of BCI technology for non-medical uses. Furthermore, we discuss distinct methodological improvements required to bring non-medical applications of BCI technology to a diversity of layperson target groups, e.g., ease of use, minimal training, general usability, short control latencies.