Kenny Choo

Jan Hermann, James Spencer, Kenny Choo et al.

Machine learning and specifically deep-learning methods have outperformed human capabilities in many pattern recognition and data processing problems, in game playing, and now also play an increasingly important role in scientific discovery. A key application of machine learning in the molecular sciences is to learn potential energy surfaces or force fields from ab-initio solutions of the electronic Schrödinger equation using datasets obtained with density functional theory, coupled cluster, or other quantum chemistry methods. Here we review a recent and complementary approach: using machine learning to aid the direct solution of quantum chemistry problems from first principles. Specifically, we focus on quantum Monte Carlo (QMC) methods that use neural network ansatz functions in order to solve the electronic Schrödinger equation, both in first and second quantization, computing ground and excited states, and generalizing over multiple nuclear configurations. Compared to existing quantum chemistry methods, these new deep QMC methods have the potential to generate highly accurate solutions of the Schrödinger equation at relatively modest computational cost.

Jiawen Zhu, Jinye Ran, Roy Ka-wei Lee et al.

The analytical description of charts is an exciting and important research area with many applications in academia and industry. Yet, this challenging task has received limited attention from the computational linguistics research community. This paper proposes \textsf{AutoChart}, a large dataset for the analytical description of charts, which aims to encourage more research into this important area. Specifically, we offer a novel framework that generates the charts and their analytical description automatically. We conducted extensive human and machine evaluations on the generated charts and descriptions and demonstrate that the generated texts are informative, coherent, and relevant to the corresponding charts.

Titus Neupert, Mark H Fischer, Eliska Greplova et al.

This is an introductory machine-learning course specifically developed with STEM students in mind. Our goal is to provide the interested reader with the basics to employ machine learning in their own projects and to familiarize themself with the terminology as a foundation for further reading of the relevant literature. In these lecture notes, we discuss supervised, unsupervised, and reinforcement learning. The notes start with an exposition of machine learning methods without neural networks, such as principle component analysis, t-SNE, clustering, as well as linear regression and linear classifiers. We continue with an introduction to both basic and advanced neural-network structures such as dense feed-forward and conventional neural networks, recurrent neural networks, restricted Boltzmann machines, (variational) autoencoders, generative adversarial networks. Questions of interpretability are discussed for latent-space representations and using the examples of dreaming and adversarial attacks. The final section is dedicated to reinforcement learning, where we introduce basic notions of value functions and policy learning.

Atima Tharatipyakul, Kenny Choo, Simon T. Perrault

There exists a multitude of online video tutorials to teach physical movements such as exercises. Yet, users lack support to verify the accuracy of their movements when following such videos and have to rely on their own perception. To address this, we developed a web-based application that performs human pose estimation using both video inputs from the online video and web camera, then provides different types of visual feedback to a user. Our study suggests that the user's skeleton overlaid on the user's camera feed improved user performance, whereas the user's skeleton on its own or trainer's skeleton with the trainer video offered limited benefits. We believe that our application demonstrates the potential to enhance learning physical movements from online videos and provides a basis for other guidance systems to design suitable visualizations.