SchNet - a deep learning architecture for molecules and materials

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 is ideally suited for representing quantum-mechanical interactions, enabling 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 \emph{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 of the quantum-mechanical properties of C$_{20}$-fullerene that would have been infeasible with regular ab initio molecular dynamics

Disability-first Dataset Creation: Lessons from Constructing a Dataset for Teachable Object Recognition with Blind and Low Vision Data Collectors

Artificial Intelligence (AI) for accessibility is a rapidly growing area, requiring datasets that are inclusive of the disabled users thatassistive technology aims to serve. We offer insights from a multi-disciplinary project that constructed a dataset for teachable objectrecognition with people who are blind or low vision. Teachable object recognition enables users to teach a model objects that are ofinterest to them, e.g., their white cane or own sunglasses, by providing example images or videos of objects. In this paper, we make thefollowing contributions: 1) a disability-first procedure to support blind and low vision data collectors to produce good quality data,using video rather than images; 2) a validation and evolution of this procedure through a series of data collection phases and 3) a set ofquestions to orient researchers involved in creating datasets toward reflecting on the needs of their participant community

Deep variational reinforcement learning for POMDPs

Many real-world sequential decision making problems are partially observable by nature, and the environment model is typically unknown. Consequently, there is great need for reinforcement learning methods that can tackle such problems given only a stream of incomplete and noisy observations. In this paper, we propose deep variational reinforcement learning (DVRL), which introduces an inductive bias that allows an agent to learn a generative model of the environment and perform inference in that model to effectively aggregate the available information. We develop an n-step approximation to the evidence lower bound (ELBO), allowing the model to be trained jointly with the policy. This ensures that the latent state representation is suitable for the control task. In experiments on Mountain Hike and flickering Atari we show that our method outperforms previous approaches relying on recurrent neural networks to encode the past

Deep variational reinforcement learning for POMDPs

Many real-world sequential decision making problems are partially observable by nature, and the environment model is typically unknown. Consequently, there is great need for reinforcement learning methods that can tackle such problems given only a stream of incomplete and noisy observations. In this paper, we propose deep variational reinforcement learning (DVRL), which introduces an inductive bias that allows an agent to learn a generative model of the environment and perform inference in that model to effectively aggregate the available information. We develop an n-step approximation to the evidence lower bound (ELBO), allowing the model to be trained jointly with the policy. This ensures that the latent state representation is suitable for the control task. In experiments on Mountain Hike and flickering Atari we show that our method outperforms previous approaches relying on recurrent neural networks to encode the past

Exploration in approximate hyper-state space for meta reinforcement learning

To rapidly learn a new task, it is often essential for agents to explore efficiently - especially when performance matters from the first timestep. One way to learn such behaviour is via meta-learning. Many existing methods however rely on dense rewards for meta-training, and can fail catastrophically if the rewards are sparse. Without a suitable reward signal, the need for exploration during meta-training is exacerbated. To address this, we propose HyperX, which uses novel reward bonuses for meta-training to explore in approximate hyper-state space (where hyper-states represent the environment state and the agent’s task belief). We show empirically that HyperX meta-learns better task-exploration and adapts more successfully to new tasks than existing methods

VariBAD: a very good method for Bayes-adaptive deep RL via meta-learning

Trading off exploration and exploitation in an unknown environment is key to maximising expected return during learning. A Bayes-optimal policy, which does so optimally, conditions its actions not only on the environment state but on the agent’s uncertainty about the environment. Computing a Bayes-optimal policy is however intractable for all but the smallest tasks. In this paper, we introduce variational Bayes-Adaptive Deep RL (variBAD), a way to meta-learn to perform approximate inference in an unknown environment, and incorporate task uncer- tainty directly during action selection. In a grid-world domain, we illustrate how variBAD performs structured online exploration as a function of task uncertainty. We further evaluate variBAD on MuJoCo domains widely used in meta-RL and show that it achieves higher online return than existing methods

Interpretation of microbiota-based diagnostics by explaining individual classifier decisions

Background The human microbiota is associated with various disease states and holds a great promise for non-invasive diagnostics. However, microbiota data is challenging for traditional diagnostic approaches: It is high-dimensional, sparse and comprises of high inter-personal variation. State of the art machine learning tools are therefore needed to achieve this goal. While these tools have the ability to learn from complex data and interpret patterns therein that cannot be identified by humans, they often operate as black boxes, offering no insight into their decision-making process. In most cases, it is difficult to represent the learning of a classifier in a comprehensible way, which makes them prone to be mistrusted, or even misused, in a clinical environment. In this study, we aim to elucidate microbiota-based classifier decisions in a biologically meaningful context to allow their interpretation. Results We applied a method for explanation of classifier decisions on two microbiota datasets of increasing complexity: gut versus skin microbiota samples, and inflammatory bowel disease versus healthy gut microbiota samples. The algorithm simulates bacterial species as being unknown to a pre-trained classifier, and measures its effect on the outcome. Consequently, each patient is assigned a unique quantitative estimation of which species in their microbiota defined the classification of their sample. The algorithm was able to explain the classifier decisions well, demonstrated by our validation method, and the explanations were biologically consistent with recent microbiota findings. Conclusions Application of a method for explaining individual classifier decisions for complex microbiota analysis proved feasible and opens perspectives on personalized therapy. Providing an explanation to support a microbiota-based diagnosis could guide decisions of clinical microbiologists, and has the potential to increase their confidence in the outcome of such decision support systems. This may facilitate the development of new diagnostic applications

High-strain-rate superplasticity of fine-grained Mg-6Zn-0.5Zr alloy subjected to low-temperature indirect extrusion

A commercial Mg-6Zn-0.5Zr alloy was subjected to low-temperature indirect extrusion for grain refinement and the tensile properties of the extruded alloy at 250 degrees C were investigated. After extrusion, the alloy showed finely recrystallized grains with an average size of 1.6 mu m. High-strain-rate superplasticity was observed in the fine-grained alloy, which exhibited a tensile elongation of up to 800% at a strain rate of 0.01 s(-1). Experimental results demonstrating the occurrence of grain boundary sliding during the high-strain-rate superplastic deformation are presented. (C) 2017 Acta Materialia Inc Published by Elsevier Ltd. All rights reserved