Molecular Dynamics (MD) simulation is widely used to analyze the properties of molecules and materials. Most practical applications, such as comparison with experimental measurements, designing drug molecules, or optimizing materials, rely on statistical quantities, which may be prohibitively expensive to compute from direct long-time MD simulations. Classical Machine Learning (ML) techniques have already had a profound impact on the field, especially for learning low-dimensional models of the long-time dynamics and for devising more efficient sampling schemes for computing long-time statistics. Novel ML methods have the potential to revolutionize long-timescale MD and to obtain interpretable models. ML concepts such as statistical estimator theory, end-to-end learning, representation learning and active learning are highly interesting for the MD researcher and will help to develop new solutions to hard MD problems. With the aim of better connecting the MD and ML research areas and spawning new research on this interface, we define the learning problems in long-timescale MD, present successful approaches and outline some of the unsolved ML problems in this application field.

There has been much recent, exciting work on combining the complementary strengths of latent variable models and deep learning. Latent variable modeling makes it easy to explicitly specify model constraints through conditional independence properties, while deep learning makes it possible to parameterize these conditional likelihoods with powerful function approximators. While these "deep latent variable" models provide a rich, flexible framework for modeling many real-world phenomena, difficulties exist: deep parameterizations of conditional likelihoods usually make posterior inference intractable, and latent variable objectives often complicate backpropagation by introducing points of non-differentiability. This tutorial explores these issues in depth through the lens of variational inference.

The effectiveness of learning in massive open online courses (MOOCs) can be significantly enhanced by introducing personalized intervention schemes which rely on building predictive models of student learning behaviors such as some engagement or performance indicators. A major challenge that has to be addressed when building such models is to design handcrafted features that are effective for the prediction task at hand. In this paper, we make the first attempt to solve the feature learning problem by taking the unsupervised learning approach to learn a compact representation of the raw features with a large degree of redundancy. Specifically, in order to capture the underlying learning patterns in the content domain and the temporal nature of the clickstream data, we train a modified auto-encoder (AE) combined with the long short-term memory (LSTM) network to obtain a fixed-length embedding for each input sequence. When compared with the original features, the new features that correspond to the embedding obtained by the modified LSTM-AE are not only more parsimonious but also more discriminative for our prediction task. Using simple supervised learning models, the learned features can improve the prediction accuracy by up to 17% compared with the supervised neural networks and reduce overfitting to the dominant low-performing group of students, specifically in the task of predicting students' performance. Our approach is generic in the sense that it is not restricted to a specific supervised learning model nor a specific prediction task for MOOC learning analytics.

For technology (like serious games) that aims to deliver interactive learning, it is important to address relevant mental experiences such as reflective thinking during problem solving. To facilitate research in this direction, we present the weDraw-1 Movement Dataset of body movement sensor data and reflective thinking labels for 26 children solving mathematical problems in unconstrained settings where the body (full or parts) was required to explore these problems. Further, we provide qualitative analysis of behaviours that observers used in identifying reflective thinking moments in these sessions. The body movement cues from our compilation informed features that lead to average F1 score of 0.73 for automatic detection of reflective thinking based on Long Short-Term Memory neural networks. We further obtained 0.79 average F1 score for end-to-end detection of reflective thinking periods, i.e. based on raw sensor data. Finally, the algorithms resulted in 0.64 average F1 score for period subsegments as short as 4 seconds. Overall, our results show the possibility of detecting reflective thinking moments from body movement behaviours of a child exploring mathematical concepts bodily, such as within serious game play.

In a Massive Open Online Course (MOOC), predictive models of student behavior can support multiple aspects of learning, including instructor feedback and timely intervention. Ongoing courses, when the student outcomes are yet unknown, must rely on models trained from the historical data of previously offered courses. It is possible to transfer models, but they often have poor prediction performance. One reason is features that inadequately represent predictive attributes common to both courses. We present an automated transductive transfer learning approach that addresses this issue. It relies on problem-agnostic, temporal organization of the MOOC clickstream data, where, for each student, for multiple courses, a set of specific MOOC event types is expressed for each time unit. It consists of two alternative transfer methods based on representation learning with auto-encoders: a passive approach using transductive principal component analysis and an active approach that uses a correlation alignment loss term. With these methods, we investigate the transferability of dropout prediction across similar and dissimilar MOOCs and compare with known methods. Results show improved model transferability and suggest that the methods are capable of automatically learning a feature representation that expresses common predictive characteristics of MOOCs.

Humans and animals can learn complex predictive models that allow them to accurately and reliably reason about real-world phenomena, and they can adapt such models extremely quickly in the face of unexpected changes. Deep neural network models allow us to represent very complex functions, but lack this capacity for rapid online adaptation. The goal in this paper is to develop a method for continual online learning from an incoming stream of data, using deep neural network models. We formulate an online learning procedure that uses stochastic gradient descent to update model parameters, and an expectation maximization algorithm with a Chinese restaurant process prior to develop and maintain a mixture of models to handle non-stationary task distributions. This allows for all models to be adapted as necessary, with new models instantiated for task changes and old models recalled when previously seen tasks are encountered again. Furthermore, we observe that meta-learning can be used to meta-train a model such that this direct online adaptation with SGD is effective, which is otherwise not the case for large function approximators. In this work, we apply our meta-learning for online learning (MOLe) approach to model-based reinforcement learning, where adapting the predictive model is critical for control; we demonstrate that MOLe outperforms alternative prior methods, and enables effective continuous adaptation in non-stationary task distributions such as varying terrains, motor failures, and unexpected disturbances.

The library of the future is more or less the same. That is, the branch is an actual and metaphoric Faraday cage. You enter, a node and a target, streamed at and pushed and yanked, penetrated by and extruding information, sloppy with it. And then your implants are cut off. Your watch, your glasses, jacket, underwear, your lenses, tablet, chips, your nanos--all go dry.

This is the bite size course to learn Weka and Machine Learning. You will learn Machine Learning which is the Model and Evaluation of CRISP Data Mining Process. You will learn Linear Regression, Kmeans Clustering, Agglomeration Clustering, KNN, Naive Bayes, Neural Network in this course.

Enrollment in artificial intelligence (AI) introductory courses in the United States grew by 3.4 times between 2012 and 2017, and introductory machine learning (ML) classes grew by five times during that same period. That's according to the latest AI Index 2018 Report, a rich collection of data intended to serve as a "comprehensive resource" for anybody interested in the field. The information was contributed by universities, companies, consultancies and associations. The report observed that ML courses are on a faster trajectory for growth than AI at this point. While the University of California Berkeley's introductory AI course grew by a little under two times between 2012 and 2017, its ML course had 6.8 times as many students.

Learning-to-learn or meta-learning leverages data-driven inductive bias to increase the efficiency of learning on a novel task. This approach encounters difficulty when transfer is not mutually beneficial, for instance, when tasks are sufficiently dissimilar or change over time. Here, we use the connection between gradient-based meta-learning and hierarchical Bayes (Grant et al., 2018) to propose a mixture of hierarchical Bayesian models over the parameters of an arbitrary function approximator such as a neural network. Generalizing the model-agnostic meta-learning (MAML) algorithm (Finn et al., 2017), we present a stochastic expectation maximization procedure to jointly estimate parameter initializations for gradient descent as well as a latent assignment of tasks to initializations. This approach better captures the diversity of training tasks as opposed to consolidating inductive biases into a single set of hyperparameters. Our experiments demonstrate better generalization performance on the standard miniImageNet benchmark for 1-shot classification. We further derive a novel and scalable non-parametric variant of our method that captures the evolution of a task distribution over time as demonstrated on a set of few-shot regression tasks.