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This report describes the first application of the novel NMR-based machine learning tool "Small Molecule Accurate Recognition Technology" (SMART 2.0) for mixture analysis and subsequent accelerated discovery and characterization of new natural products. The concept was applied to the extract of a filamentous marine cyanobacterium known to be a prolific producer of cytotoxic natural products. This environmental Symploca extract was roughly fractionated, and then prioritized and guided by cancer cell cytotoxicity, NMR-based SMART 2.0, and MS 2 -based molecular networking. This led to the isolation and rapid identification of a new chimeric swinholide-like macrolide, symplocolide A, as well as the annotation of swinholide A, samholides A-I, and several new derivatives. The planar structure of symplocolide A was confirmed to be a structural hybrid between swinholide A and luminaolide B by 1D/2D NMR and LC-MS 2 analysis. A second example applies SMART 2.0 to the characterization of structurally novel cyclic peptides, and compares this approach to the recently appearing "atomic sort" method. This study exemplifies the revolutionary potential of combined traditional and deep learning-assisted analytical approaches to overcome longstanding challenges in natural products drug discovery.

Echo state networks (ESNs) are randomly connected recurrent neural networks (RNNs) that can be used as a temporal kernel for modeling time series data, and have been successfully applied on time series prediction tasks. Recently, ESNs have been applied to time series classification (TSC) tasks. However, previous ESN-based classifiers involve either training the model by predicting the next item of a sequence, or predicting the class label at each time step. The former is essentially a predictive model adapted from time series prediction work, rather than a model designed specifically for the classification task. The latter approach only considers local patterns at each time step and then averages over the classifications. Hence, rather than selecting the most discriminating sections of the time series, this approach will incorporate non-discriminative information into the classification, reducing accuracy. In this paper, we propose a novel end-to-end framework called the Echo Memory Network (EMN) in which the time series dynamics and multi-scale discriminative features are efficiently learned from an unrolled echo memory using multi-scale convolution and max-over-time pooling. First, the time series data are projected into the high dimensional nonlinear space of the reservoir and the echo states are collected into the echo memory matrix, followed by a single multi-scale convolutional layer to extract multi-scale features from the echo memory matrix. Max-over-time pooling is used to maintain temporal invariance and select the most important local patterns. Finally, a fully-connected hidden layer feeds into a softmax layer for classification. This architecture is applied to both time series classification and human action recognition datasets. For the human action recognition datasets, we divide the action data into five different components of the human body, and propose two spatial information fusion strategies to integrate the spatial information over them. With one training-free recurrent layer and only one layer of convolution, the EMN is a very efficient end-to-end model, and ranks first in overall classification ability on 55 TSC benchmark datasets and four 3D skeleton-based human action recognition tasks.

Since Yarbus's seminal work, vision scientists have argued that our eye movement patterns differ depending upon our task. This has recently motivated the creation of multi-fixation pattern analysis algorithms that try to infer a person's task (or mental state) from their eye movements alone. Here, we introduce new algorithms for multi-fixation pattern analysis, and we use them to argue that people have scanpath routines for judging faces. We tested our methods on the eye movements of subjects as they made six distinct judgments about faces. We found that our algorithms could detect whether a participant is trying to distinguish angriness, happiness, trustworthiness, tiredness, attractiveness, or age. However, our algorithms were more accurate at inferring a subject's task when only trained on data from that subject than when trained on data gathered from other subjects, and we were able to infer the identity of our subjects using the same algorithms. These results suggest that (1) individuals have scanpath routines for judging faces, and that (2) these are diagnostic of that subject, but that (3) at least for the tasks we used, subjects do not converge on the same "ideal" scanpath pattern. Whether universal scanpath patterns exist for a task, we suggest, depends on the task's constraints and the level of expertise of the subject.

An active object recognition system has the advantage of acting in the environment to capture images that are more suited for training and lead to better performance at test time. In this paper, we utilize deep convolutional neural networks for active object recognition by simultaneously predicting the object label and the next action to be performed on the object with the aim of improving recognition performance. We treat active object recognition as a reinforcement learning problem and derive the cost function to train the network for joint prediction of the object label and the action. A generative model of object similarities based on the Dirichlet distribution is proposed and embedded in the network for encoding the state of the system. The training is carried out by simultaneously minimizing the label and action prediction errors using gradient descent. We empirically show that the proposed network is able to predict both the object label and the actions on GERMS, a dataset for active object recognition. We compare the test label prediction accuracy of the proposed model with Dirichlet and Naive Bayes state encoding. The results of experiments suggest that the proposed model equipped with Dirichlet state encoding is superior in performance, and selects images that lead to better training and higher accuracy of label prediction at test time. [ABSTRACT FROM AUTHOR]

The size and frequency of wildland fires in the western United States have dramatically increased in recent years. On high-fire-risk days, a small fire ignition can rapidly grow and become out of control. Early detection of fire ignitions from initial smoke can assist the response to such fires before they become difficult to manage. Past deep learning approaches for wildfire smoke detection have suffered from small or unreliable datasets that make it difficult to extrapolate performance to real-world scenarios. In this work, we present the Fire Ignition Library (FIgLib), a publicly available dataset of nearly 25,000 labeled wildfire smoke images as seen from fixed-view cameras deployed in Southern California. We also introduce SmokeyNet, a novel deep learning architecture using spatiotemporal information from camera imagery for real-time wildfire smoke detection. When trained on the FIgLib dataset, SmokeyNet outperforms comparable baselines and rivals human performance. We hope that the availability of the FIgLib dataset and the SmokeyNet architecture will inspire further research into deep learning methods for wildfire smoke detection, leading to automated notification systems that reduce the time to wildfire response. [ABSTRACT FROM AUTHOR]