Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuel synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than in related fields. To address this, we developed the OC20 dataset, consisting of 1,281,040 density functional theory (DFT) relaxations (∼264,890,000 single-point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with predefined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, and DimeNet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources as well as a public leader board to encourage community contributions to solve these important tasks.

This paper presents the machine learning architecture of the Snips Voice Platform, a software solution to perform Spoken Language Understanding on microprocessors typical of IoT devices. The embedded inference is fast and accurate while enforcing privacy by design, as no personal user data is ever collected. Focusing on Automatic Speech Recognition and Natural Language Understanding, we detail our approach to training high-performance Machine Learning models that are small enough to run in real-time on small devices. Additionally, we describe a data generation procedure that provides sufficient, high-quality training data without compromising user privacy.1 https://www.voicebot.ai/2018/03/07/new-voicebot-report-says-nearly-20-u-sadults-smart-speakers/ 2 In French: https://www.cnil.fr/fr/enceintes-intelligentes-des-assistants-vocauxconnectes-votre-vie-privee 3 https://www.eugdpr.org/

We propose a practical approach based on federated learning to solve out-of-domain issues with continuously running embedded speech-based models such as wake word detectors. We conduct an extensive empirical study of the federated averaging algorithm for the "Hey Snips" wake word based on a crowdsourced dataset that mimics a federation of wake word users. We empirically demonstrate that using an adaptive averaging strategy inspired from Adam in place of standard weighted model averaging highly reduces the number of communication rounds required to reach our target performance. The associated upstream communication costs per user are estimated at 8 MB, which is a reasonable in the context of smart home voice assistants. Additionally, the dataset used for these experiments is being open sourced with the aim of fostering further transparent research in the application of federated learning to speech data.

We explore the application of end-to-end stateless temporal modeling to small-footprint keyword spotting as opposed to recurrent networks that model long-term temporal dependencies using internal states. We propose a model inspired by the recent success of dilated convolutions in sequence modeling applications, allowing to train deeper architectures in resource-constrained configurations. Gated activations and residual connections are also added, following a similar configuration to WaveNet. In addition, we apply a custom target labeling that back-propagates loss from specific frames of interest, therefore yielding higher accuracy and only requiring to detect the end of the keyword. Our experimental results show that our model outperforms a max-pooling loss trained recurrent neural network using LSTM cells, with a significant decrease in false rejection rate. The underlying dataset -"Hey Snips" utterances recorded by over 2.2K different speakershas been made publicly available to establish an open reference for wake-word detection.

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