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Pesticides benefit agriculture by increasing crop yield, quality, and security. However, pesticides may inadvertently harm bees, which are valuable as pollinators. Thus, candidate pesticides in development pipelines must be assessed for toxicity to bees. Leveraging a dataset of 382 molecules with toxicity labels from honey bee exposure experiments, we train a support vector machine (SVM) to predict the toxicity of pesticides to honey bees. We compare two representations of the pesticide molecules: (i) a random walk feature vector listing counts of length- L walks on the molecular graph with each vertex- and edge-label sequence and (ii) the Molecular ACCess System (MACCS) structural key fingerprint (FP), a bit vector indicating the presence/absence of a list of pre-defined subgraph patterns in the molecular graph. We explicitly construct the MACCS FPs but rely on the fixed-length- L random walk graph kernel (RWGK) in place of the dot product for the random walk representation. The L-RWGK-SVM achieves an accuracy, precision, recall, and F1 score (mean over 2000 runs) of 0.81, 0.68, 0.71, and 0.69, respectively, on the test data set—with L = 4 being the mode optimal walk length. The MACCS-FP-SVM performs on par/marginally better than the L-RWGK-SVM, lends more interpretability, but varies moremore »in performance. We interpret the MACCS-FP-SVM by illuminating which subgraph patterns in the molecules tend to strongly push them toward the toxic/non-toxic side of the separating hyperplane.« less

ABSTRACT A growing body of research has established that the microbiome can mediate the dynamics and functional capacities of diverse biological systems. Yet, we understand little about what governs the response of these microbial communities to host or environmental changes. Most efforts to model microbiomes focus on defining the relationships between the microbiome, host, and environmental features within a specified study system and therefore fail to capture those that may be evident across multiple systems. In parallel with these developments in microbiome research, computer scientists have developed a variety of machine learning tools that can identify subtle, but informative, patterns from complex data. Here, we recommend using deep transfer learning to resolve microbiome patterns that transcend study systems. By leveraging diverse public data sets in an unsupervised way, such models can learn contextual relationships between features and build on those patterns to perform subsequent tasks (e.g., classification) within specific biological contexts.

We present a method for classifying the quality of near-contact grasps using spatial metrics that are recoverable from sensor data. Current methods often rely on calculating precise contact points, which are difficult to calculate in real life, or on tactile sensors or image data, which may be unavailable for some applications. Our method, in contrast, uses a mix of spatial metrics that do not depend on the fingers being in contact with the object, such as the object's approximate size and location. The grasp quality can be calculated {\em before} the fingers actually contact the object, enabling near-grasp quality prediction. Using a random forest classifier, the resulting system is able to predict grasp quality with 96\% accuracy using spatial metrics based on the locations of the robot palm, fingers and object. Furthermore, it can maintain an accuracy of 90\% when exposed to 10\% noise across all its inputs.

Deep networks are often not scale-invariant hence their performance can vary wildly if recognizable objects are at an unseen scale occurring only at testing time. In this paper, we propose ScaleNet, which recursively predicts object scale in a deep learning framework. With an explicit objective to predict the scale of objects in images, ScaleNet enables pretrained deep learning models to identify objects in the scales that are not present in their training sets. By recursively calling ScaleNet, one can generalize to very large scale changes unseen in the training set. To demonstrate the robustness of our proposed framework, we conduct experiments with pretrained as well as fine-tuned classification and detection frameworks on MNIST, CIFAR-10, and MS COCO datasets and results reveal that our proposed framework significantly boosts the performances of deep networks.