Recent advances in coreset methods have shown that a selection of representative datapoints can replace massive volumes of data for Bayesian inference, preserving the relevant statistical information and significantly accelerating subsequent downstream tasks. Existing variational coreset constructions rely on either selecting subsets of the observed datapoints, or jointly performing approximate inference and optimizing pseudodata in the observed space akin to inducing points methods in Gaussian Processes. So far, both approaches are limited by complexities in evaluating their objectives for general purpose models, and require generating samples from a typically intractable posterior over the coreset throughout inference and testing. In this work, we present a black-box variational inference framework for coresets that overcomes these constraints and enables principled application of variational coresets to intractable models, such as Bayesian neural networks. We apply our techniques to supervised learning problems, and compare them with existing approaches in the literature for data summarization and inference.

Pyro is a probabilistic programming language built on Python as a platform for developing advanced probabilistic models in AI research. To scale to large datasets and high-dimensional models, Pyro uses stochastic variational inference algorithms and probability distributions built on top of PyTorch, a modern GPU-accelerated deep learning framework. To accommodate complex or model-specific algorithmic behavior, Pyro leverages Poutine, a library of composable building blocks for modifying the behavior of probabilistic programs.

The cyber-physical convergence is opening up new business opportunities for industrial operators. The need for deep integration of the cyber and the physical worlds establishes a rich business agenda towards consolidating new system and network engineering approaches. This revolution would not be possible without the rich and heterogeneous sources of data, as well as the ability of their intelligent exploitation, mainly due to the fact that data will serve as a fundamental resource to promote Industry 4.0. One of the most fruitful research and practice areas emerging from this data-rich, cyber-physical, smart factory environment is the data-driven process monitoring field, which applies machine learning methodologies to enable predictive maintenance applications. In this paper, we examine popular time series forecasting techniques as well as supervised machine learning algorithms in the applied context of Industry 4.0, by transforming and preprocessing the historical industrial dataset of a packing machine's operational state recordings (real data coming from the production line of a manufacturing plant from the food and beverage domain). In our methodology, we use only a single signal concerning the machine's operational status to make our predictions, without considering other operational variables or fault and warning signals, hence its characterization as ``agnostic''. In this respect, the results demonstrate that the adopted methods achieve a quite promising performance on three targeted use cases.

DNA-Encoded Library (DEL) technology has enabled significant advances in hit identification by enabling efficient testing of combinatorially-generated molecular libraries. DEL screens measure protein binding affinity though sequencing reads of molecules tagged with unique DNA-barcodes that survive a series of selection experiments. Computational models have been deployed to learn the latent binding affinities that are correlated to the sequenced count data; however, this correlation is often obfuscated by various sources of noise introduced in its complicated data-generation process. In order to denoise DEL count data and screen for molecules with good binding affinity, computational models require the correct assumptions in their modeling structure to capture the correct signals underlying the data. Recent advances in DEL models have focused on probabilistic formulations of count data, but existing approaches have thus far been limited to only utilizing 2-D molecule-level representations. We introduce a new paradigm, DEL-Dock, that combines ligand-based descriptors with 3-D spatial information from docked protein-ligand complexes. 3-D spatial information allows our model to learn over the actual binding modality rather than using only structured-based information of the ligand. We show that our model is capable of effectively denoising DEL count data to predict molecule enrichment scores that are better correlated with experimental binding affinity measurements compared to prior works. Moreover, by learning over a collection of docked poses we demonstrate that our model, trained only on DEL data, implicitly learns to perform good docking pose selection without requiring external supervision from expensive-to-source protein crystal structures.