Learning decent representations from unlabeled time-series data with temporal dynamics is a very challenging task. In this paper, we propose an unsupervised Time-Series representation learning framework via Temporal and Contextual Contrasting (TS-TCC), to learn time-series representation from unlabeled data. First, the raw time-series data are transformed into two different yet correlated views by using weak and strong augmentations. Second, we propose a novel temporal contrasting module to learn robust temporal representations by designing a tough cross-view prediction task. Last, to further learn discriminative representations, we propose a contextual contrasting module built upon the contexts from the temporal contrasting module. It attempts to maximize the similarity among different contexts of the same sample while minimizing similarity among contexts of different samples. Experiments have been carried out on three real-world time-series datasets. The results manifest that training a linear classifier on top of the features learned by our proposed TS-TCC performs comparably with the supervised training. Additionally, our proposed TS-TCC shows high efficiency in few-labeled data and transfer learning scenarios. The code is publicly available at https://github.com/emadeldeen24/TS-TCC.

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New antibiotics are needed to battle growing antibiotic resistance, but the development process from hit, to lead, and ultimately to a useful drug takes decades. Although progress in molecular property prediction using machine-learning methods has opened up new pathways for aiding the antibiotics development process, many existing solutions rely on large data sets and finding structural similarities to existing antibiotics. Challenges remain in modeling unconventional antibiotic classes that are drawing increasing research attention. In response, we developed an antimicrobial activity prediction model for conjugated oligoelectrolyte molecules, a new class of antibiotics that lacks extensive prior structure−activity relationship studies. Our approach enables us to predict the minimum inhibitory concentration for E. coli K12, with 21 molecular descriptors selected by recursive elimination from a set of 5305 descriptors. This predictive model achieves an R 2 of 0.65 with no prior knowledge of the underlying mechanism. We find the molecular representation optimum for the domain is the key to good predictions of antimicrobial activity. In the case of conjugated oligoelectrolytes, a representation reflecting the three-dimensional shape of the molecules is most critical. Although it is demonstrated with a specific example of conjugated oligoelectrolytes, our proposed approach for creating the predictive model can be readily adapted to other novel antibiotic candidate domains.

Contrastive adversarial domain adaptation for machine remaining useful life prediction.

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Ensuring the success of big graph processing for the next decade and beyond.

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