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Dipyridyl molecular junctions often show intriguing conductance switching behaviors with mechanical modulations, but the mechanisms are still not completely revealed. By applying the ab initio -based adiabatic simulation method, the configuration evolution and electron transport properties of dipyridyl molecular junctions in stretching and compressing processes are systematically investigated. The numerical results reveal that the dipyridyl molecular junctions tend to form specific contact configurations during formation processes. In small electrode gaps, the pyridyls almost vertically adsorb on the second Au layers of the tip electrodes by pushing the top Au atoms aside. These specific contact configurations result in stronger molecule–electrode couplings and larger electronic incident cross-sectional areas, which consequently lead to large breaking forces and high conductance. On further elongating the molecular junctions, the pyridyls shift to the top Au atoms of the tip electrodes. The additional scattering of the top Au atoms dramatically decreases the conductance and switches the molecular junctions to the lower conductive states. Perfect cyclical conductance switches are obtained as observed in the experiments by repeatedly stretching and compressing the molecular junctions. The O atom in the side-group tends to hinder the pyridyl from adsorbing on the second Au layer and further inhibits the conductance switch of the dipyridyl molecular junction. 

Modern Reinforcement Learning (RL) algorithms are not sample efficient to train on multi-step tasks in complex domains, impeding their wider deployment in the real world. We address this problem by leveraging the insight that RL models trained to complete one set of tasks can be repurposed to complete related tasks when given just a handful of demonstrations. Based upon this insight, we propose See-SPOT-Run (SSR), a new computational approach to robot learning that enables a robot to complete a variety of real robot tasks in novel problem domains without task-specific training. SSR uses pretrained RL models to create vectors that represent model, task, and action relevance in demonstration and test scenes. SSR then compares these vectors via our Cycle Consistency Distance (CCD) metric to determine the next action to take. SSR completes 58% more task steps and 20% more trials than a baseline few-shot learning method that requires task-specific training. SSR also achieves a four order of magnitude improvement in compute efficiency and a 20% to three order of magnitude improvement in sample efficiency compared to the baseline and to training RL models from scratch. To our knowledge, we are the first to address multi-step tasks from demonstration on a real robot without task-specific training, where both the visual input and action space output are high dimensional. Code is available in the supplement. 

Understanding how neural structure varies across individuals is critical for characterizing the effects of disease, learning, and aging on the brain. However, disentangling the different factors that give rise to individual variability is still an outstanding challenge. In this paper, we introduce a deep generative modeling approach to find different modes of variation across many individuals. Our approach starts with training a variational autoencoder on a collection of auto-fluorescence images from a little over 1,700 mouse brains at 25 μ m resolution. We then tap into the learned factors and validate the model’s expressiveness, via a novel bi-directional technique that makes structured perturbations to both, the high-dimensional inputs of the network, as well as the low-dimensional latent variables in its bottleneck. Our results demonstrate that through coupling generative modeling frameworks with structured perturbations, it is possible to probe the latent space of the generative model to provide insights into the representations of brain structure formed in deep networks. 

We present the design and implementation of a Named Data Networking (NDN) based Open Storage System plug-in for XRootD. This is an important step towards integrating NDN, a leading future internet architecture, with the existing data management systems in CMS. This work outlines the first results of data transfer tests using internal as well as external 100 Gbps testbeds, and compares the NDN-based implementation with existing solutions. 

Septic shock is a life-threatening condition in which timely treatment substantially reduces mortality. Reliable identification of patients with sepsis who are at elevated risk of developing septic shock therefore has the potential to save lives by opening an early window of intervention. We hypothesize the existence of a novel clinical state of sepsis referred to as the “pre-shock” state, and that patients with sepsis who enter this state are highly likely to develop septic shock at some future time. We apply three different machine learning techniques to the electronic health record data of 15,930 patients in the MIMIC-III database to test this hypothesis. This novel paradigm yields improved performance in identifying patients with sepsis who will progress to septic shock, as defined by Sepsis- 3 criteria, with the best method achieving a 0.93 area under the receiver operating curve, 88% sensitivity, 84% specificity, and median early warning time of 7 hours. Additionally, we introduce the notion of patient-specific positive predictive value, assigning confidence to individual predictions, and achieving values as high as 91%. This study demonstrates that early prediction of impending septic shock, and thus early intervention, is possible many hours in advance.