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Deep learning has led to a paradigm shift in artificial intelligence, including web, text, and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning, in general, and deep learning, in particular, are ideally suitable for representing quantum-mechanical interactions, enabling us to model nonlinear potential-energy surfaces or enhancing the exploration of chemical compound space. Here we present the deep learning architecture SchNet that is specifically designed to model atomistic systems by making use of continuous-filter convolutional layers. We demonstrate the capabilities of SchNet by accurately predicting a range of properties across chemical space for molecules and materials, where our model learns chemically plausible embeddings of atom types across the periodic table. Finally, we employ SchNet to predict potential-energy surfaces and energy-conserving force fields for molecular dynamics simulations of small molecules and perform an exemplary study on the quantum-mechanical properties of C 20 -fullerene that would have been infeasible with regular ab initio molecular dynamics.

Objective: Key issues in the epilepsy seizure prediction research are (1) the reproducibility of results (2) the inability to compare multiple approaches directly. To overcome these problems, the seizure prediction challenge was organized on Kaggle.com. It aimed at establishing benchmarks on a dataset with predefined train, validation, and test sets. Our main objective is to analyze the competition format, and to propose improvements, which would facilitate a better comparison of algorithms. The second objective is to present a novel deep learning approach to seizure prediction and compare it to other commonly used methods using patient centered metrics., Methods: We used the competition's datasets to illustrate the effects of data contamination. Having better data partitions, we compared three types of models in terms of different objectives., Results: We found that correct selection of test samples is crucial when evaluating the performance of seizure forecasting models. Moreover, we showed that models, which achieve state-of-the-art performance with respect to commonly used AUC, sensitivity, and specificity metrics, may not yet be suitable for practical usage because of low precision scores., Conclusion: Correlation between validation and test datasets used in the competition limited its scientific value., Significance: Our findings provide guidelines which allow for a more objective evaluation of seizure prediction models.

Objective: Brain-computer interfaces (BCI) based on event-related potentials (ERP) incorporate a decoder to classify recorded brain signals and subsequently select a control signal that drives a computer application. Standard supervised BCI decoders require a tedious calibration procedure prior to every session. Several unsupervised classification methods have been proposed that tune the decoder during actual use and as such omit this calibration. Each of these methods has its own strengths and weaknesses. Our aim is to improve overall accuracy of ERP-based BCIs without calibration., Approach: We consider two approaches for unsupervised classification of ERP signals. Learning from label proportions (LLP) was recently shown to be guaranteed to converge to a supervised decoder when enough data is available. In contrast, the formerly proposed expectation maximization (EM) based decoding for ERP-BCI does not have this guarantee. However, while this decoder has high variance due to random initialization of its parameters, it obtains a higher accuracy faster than LLP when the initialization is good. We introduce a method to optimally combine these two unsupervised decoding methods, letting one method's strengths compensate for the weaknesses of the other and vice versa. The new method is compared to the aforementioned methods in a resimulation of an experiment with a visual speller., Main Results: Analysis of the experimental results shows that the new method exceeds the performance of the previous unsupervised classification approaches in terms of ERP classification accuracy and symbol selection accuracy during the spelling experiment. Furthermore, the method shows less dependency on random initialization of model parameters and is consequently more reliable., Significance: Improving the accuracy and subsequent reliability of calibrationless BCIs makes these systems more appealing for frequent use.

Objective: Using traditional approaches, a brain-computer interface (BCI) requires the collection of calibration data for new subjects prior to online use. Calibration time can be reduced or eliminated e.g., by subject-to-subject transfer of a pre-trained classifier or unsupervised adaptive classification methods which learn from scratch and adapt over time. While such heuristics work well in practice, none of them can provide theoretical guarantees. Our objective is to modify an event-related potential (ERP) paradigm to work in unison with the machine learning decoder, and thus to achieve a reliable unsupervised calibrationless decoding with a guarantee to recover the true class means., Method: We introduce learning from label proportions (LLP) to the BCI community as a new unsupervised, and easy-to-implement classification approach for ERP-based BCIs. The LLP estimates the mean target and non-target responses based on known proportions of these two classes in different groups of the data. We present a visual ERP speller to meet the requirements of LLP. For evaluation, we ran simulations on artificially created data sets and conducted an online BCI study with 13 subjects performing a copy-spelling task., Results: Theoretical considerations show that LLP is guaranteed to minimize the loss function similar to a corresponding supervised classifier. LLP performed well in simulations and in the online application, where 84.5% of characters were spelled correctly on average without prior calibration., Significance: The continuously adapting LLP classifier is the first unsupervised decoder for ERP BCIs guaranteed to find the optimal decoder. This makes it an ideal solution to avoid tedious calibration sessions. Additionally, LLP works on complementary principles compared to existing unsupervised methods, opening the door for their further enhancement when combined with LLP.

The Sixth International Brain-Computer Interface (BCI) Meeting was held 30 May-3 June 2016 at the Asilomar Conference Grounds, Pacific Grove, California, USA. The conference included 28 workshops covering topics in BCI and brain-machine interface research. Topics included BCI for specific populations or applications, advancing BCI research through use of specific signals or technological advances, and translational and commercial issues to bring both implanted and non-invasive BCIs to market. BCI research is growing and expanding in the breadth of its applications, the depth of knowledge it can produce, and the practical benefit it can provide both for those with physical impairments and the general public. Here we provide summaries of each workshop, illustrating the breadth and depth of BCI research and highlighting important issues and calls for action to support future research and development.

This paper describes a novel method called Deep Dynamic Neural Networks (DDNN) for multimodal gesture recognition. A semi-supervised hierarchical dynamic framework based on a Hidden Markov Model (HMM) is proposed for simultaneous gesture segmentation and recognition where skeleton joint information, depth and RGB images, are the multimodal input observations. Unlike most traditional approaches that rely on the construction of complex handcrafted features, our approach learns high-level spatio-temporal representations using deep neural networks suited to the input modality: a Gaussian-Bernouilli Deep Belief Network (DBN) to handle skeletal dynamics, and a 3D Convolutional Neural Network (3DCNN) to manage and fuse batches of depth and RGB images. This is achieved through the modeling and learning of the emission probabilities of the HMM required to infer the gesture sequence. This purely data driven approach achieves a Jaccard index score of 0.81 in the ChaLearn LAP gesture spotting challenge. The performance is on par with a variety of state-of-the-art hand-tuned feature-based approaches and other learning-based methods, therefore opening the door to the use of deep learning techniques in order to further explore multimodal time series data.

Despite several approaches to realize subject-to-subject transfer of pre-trained classifiers, the full performance of a Brain-Computer Interface (BCI) for a novel user can only be reached by presenting the BCI system with data from the novel user. In typical state-of-the-art BCI systems with a supervised classifier, the labeled data is collected during a calibration recording, in which the user is asked to perform a specific task. Based on the known labels of this recording, the BCI's classifier can learn to decode the individual's brain signals. Unfortunately, this calibration recording consumes valuable time. Furthermore, it is unproductive with respect to the final BCI application, e.g. text entry. Therefore, the calibration period must be reduced to a minimum, which is especially important for patients with a limited concentration ability. The main contribution of this manuscript is an online study on unsupervised learning in an auditory event-related potential (ERP) paradigm. Our results demonstrate that the calibration recording can be bypassed by utilizing an unsupervised trained classifier, that is initialized randomly and updated during usage. Initially, the unsupervised classifier tends to make decoding mistakes, as the classifier might not have seen enough data to build a reliable model. Using a constant re-analysis of the previously spelled symbols, these initially misspelled symbols can be rectified posthoc when the classifier has learned to decode the signals. We compare the spelling performance of our unsupervised approach and of the unsupervised posthoc approach to the standard supervised calibration-based dogma for n = 10 healthy users. To assess the learning behavior of our approach, it is unsupervised trained from scratch three times per user. Even with the relatively low SNR of an auditory ERP paradigm, the results show that after a limited number of trials (30 trials), the unsupervised approach performs comparably to a classic supervised model.

Objective: Brain-computer interfaces (BCIs) have the potential to be valuable clinical tools. However, the varied nature of BCIs, combined with the large number of laboratories participating in BCI research, makes uniform performance reporting difficult. To address this situation, we present a tutorial on performance measurement in BCI research., Approach: A workshop on this topic was held at the 2013 International BCI Meeting at Asilomar Conference Center in Pacific Grove, California. This paper contains the consensus opinion of the workshop members, refined through discussion in the following months and the input of authors who were unable to attend the workshop., Main Results: Checklists for methods reporting were developed for both discrete and continuous BCIs. Relevant metrics are reviewed for different types of BCI research, with notes on their use to encourage uniform application between laboratories., Significance: Graduate students and other researchers new to BCI research may find this tutorial a helpful introduction to performance measurement in the field.

Objective: Most BCIs have to undergo a calibration session in which data is recorded to train decoders with machine learning. Only recently zero-training methods have become a subject of study. This work proposes a probabilistic framework for BCI applications which exploit event-related potentials (ERPs). For the example of a visual P300 speller we show how the framework harvests the structure suitable to solve the decoding task by (a) transfer learning, (b) unsupervised adaptation, (c) language model and (d) dynamic stopping., Approach: A simulation study compares the proposed probabilistic zero framework (using transfer learning and task structure) to a state-of-the-art supervised model on n = 22 subjects. The individual influence of the involved components (a)-(d) are investigated., Main Results: Without any need for a calibration session, the probabilistic zero-training framework with inter-subject transfer learning shows excellent performance--competitive to a state-of-the-art supervised method using calibration. Its decoding quality is carried mainly by the effect of transfer learning in combination with continuous unsupervised adaptation., Significance: A high-performing zero-training BCI is within reach for one of the most popular BCI paradigms: ERP spelling. Recording calibration data for a supervised BCI would require valuable time which is lost for spelling. The time spent on calibration would allow a novel user to spell 29 symbols with our unsupervised approach. It could be of use for various clinical and non-clinical ERP-applications of BCI.

In recent years, in an attempt to maximize performance, machine learning approaches for event-related potential (ERP) spelling have become more and more complex. In this paper, we have taken a step back as we wanted to improve the performance without building an overly complex model, that cannot be used by the community. Our research resulted in a unified probabilistic model for ERP spelling, which is based on only three assumptions and incorporates language information. On top of that, the probabilistic nature of our classifier yields a natural dynamic stopping strategy. Furthermore, our method uses the same parameters across 25 subjects from three different datasets. We show that our classifier, when enhanced with language models and dynamic stopping, improves the spelling speed and accuracy drastically. Additionally, we would like to point out that as our model is entirely probabilistic, it can easily be used as the foundation for complex systems in future work. All our experiments are executed on publicly available datasets to allow for future comparison with similar techniques.

This work introduces a novel classifier for a P300-based speller, which, contrary to common methods, can be trained entirely unsupervisedly using an Expectation Maximization approach, eliminating the need for costly dataset collection or tedious calibration sessions. We use publicly available datasets for validation of our method and show that our unsupervised classifier performs competitively with supervised state-of-the-art spellers. Finally, we demonstrate the added value of our method in different experimental settings which reflect realistic usage situations of increasing difficulty and which would be difficult or impossible to tackle with existing supervised or adaptive methods.