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Many machine learning techniques are used as drug discovery tools with the intent to speed characterization by determining relationships between compound structure and biological function. However, particularly in anticancer drug discovery, these models often make only binary decisions about the biological activity for a narrow scope of drug targets. We present a feed-forward neural network, PECAN (Prediction Engine for the Cytostatic Activity of Natural product-like compounds), that simultaneously classifies the potential antiproliferative activity of compounds against 59 cancer cell lines. It predicts the activity to be one of six categories, indicating not only if activity is present but the degree of activity. Using an independent subset of NCI data as a test set, we show that PECAN can reach 60.1% accuracy in a six-way classification and present further evidence that it classifies based on useful structural features of compounds using a "within-one" measure that reaches 93.0% accuracy.

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.

Research has shown that climate change creates warmer temperatures and drier conditions, leading to longer wildfire seasons and increased wildfire risks in the United States. These factors have, in turn, led to increases in the frequency, extent, and severity of wildfires in recent years. Given the danger posed by wildland fires to people, property, wildlife, and the environment, there is an urgent need to provide tools for effective wildfire management. Early detection of wildfires is essential to minimizing potentially catastrophic destruction. To that end, in this paper, we present our work on integrating multiple data sources into SmokeyNet, a deep learning model using spatiotemporal information to detect smoke from wildland fires. We present Multimodal SmokeyNet and SmokeyNet Ensemble for multimodal wildland fire smoke detection using satellite-based fire detections, weather sensor measurements, and optical camera images. An analysis is provided to compare these multimodal approaches to the baseline SmokeyNet in terms of accuracy metrics, as well as time-to-detect, which is important for the early detection of wildfires. Our results show that incorporating weather data in SmokeyNet improves performance numerically in terms of both F1 and time-to-detect over the baseline with a single data source. With a time-to-detect of only a few minutes, SmokeyNet can be used for automated early notification of wildfires, providing a useful tool in the fight against destructive wildfires. [ABSTRACT FROM AUTHOR]

The identification of metabolites from complex biofluids and extracts of tissues is an essential process for understanding metabolic profiles. Nuclear magnetic resonance (NMR) spectroscopy is widely used in metabolomics studies for identification and quantification of metabolites. However, the accurate identification of individual metabolites is still a challenging process with higher peak intensity or similar chemical shifts from different metabolites. In this study, we applied a convolutional neural network (CNN) to 1H‐13C HSQC NMR spectra to achieve accurate peak identification in complex mixtures. The results reveal that the neural network was successfully trained on metabolite identification from these 2D NMR spectra and achieved very good performance compared with other NMR‐based metabolomic tools. [ABSTRACT FROM AUTHOR]

Saliency detection, finding the most important parts of an image, has become increasingly popular in computer vision. In this paper, we introduce Hierarchical Cellular Automata (HCA)—a temporally evolving model to intelligently detect salient objects. HCA consists of two main components: Single-layer Cellular Automata (SCA) and Cuboid Cellular Automata (CCA). As an unsupervised propagation mechanism, Single-layer Cellular Automata can exploit the intrinsic relevance of similar regions through interactions with neighbors. Low-level image features as well as high-level semantic information extracted from deep neural networks are incorporated into the SCA to measure the correlation between different image patches. With these hierarchical deep features, an impact factor matrix and a coherence matrix are constructed to balance the influences on each cell’s next state. The saliency values of all cells are iteratively updated according to a well-defined update rule. Furthermore, we propose CCA to integrate multiple saliency maps generated by SCA at different scales in a Bayesian framework. Therefore, single-layer propagation and multi-scale integration are jointly modeled in our unified HCA. Surprisingly, we find that the SCA can improve all existing methods that we applied it to, resulting in a similar precision level regardless of the original results. The CCA can act as an efficient pixel-wise aggregation algorithm that can integrate state-of-the-art methods, resulting in even better results. Extensive experiments on four challenging datasets demonstrate that the proposed algorithm outperforms state-of-the-art conventional methods and is competitive with deep learning based approaches. [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]