We outline emerging opportunities and challenges to enhance the utility of AI for scientific discovery. The distinct goals of AI for industry versus the goals of AI for science create tension between identifying patterns in data versus discovering patterns in the world from data. If we address the fundamental challenges associated with "bridging the gap" between domain-driven scientific models and data-driven AI learning machines, then we expect that these AI models can transform hypothesis generation, scientific discovery, and the scientific process itself.

Many modern time-series datasets contain large numbers of output response variables sampled for prolonged periods of time. For example, in neuroscience, the activities of 100s-1000's of neurons are recorded during behaviors and in response to sensory stimuli. Multi-output Gaussian process models leverage the nonparametric nature of Gaussian processes to capture structure across multiple outputs. However, this class of models typically assumes that the correlations between the output response variables are invariant in the input space. Stochastic linear mixing models (SLMM) assume the mixture coefficients depend on input, making them more flexible and effective to capture complex output dependence. However, currently, the inference for SLMMs is intractable for large datasets, making them inapplicable to several modern time-series problems. In this paper, we propose a new regression framework, the orthogonal stochastic linear mixing model (OSLMM) that introduces an orthogonal constraint amongst the mixing coefficients. This constraint reduces the computational burden of inference while retaining the capability to handle complex output dependence. We provide Markov chain Monte Carlo inference procedures for both SLMM and OSLMM and demonstrate superior model scalability and reduced prediction error of OSLMM compared with state-of-the-art methods on several real-world applications. In neurophysiology recordings, we use the inferred latent functions for compact visualization of population responses to auditory stimuli, and demonstrate superior results compared to a competing method (GPFA). Together, these results demonstrate that OSLMM will be useful for the analysis of diverse, large-scale time-series datasets.

Currently, multi-output Gaussian process regression models either do not model nonstationarity or are associated with severe computational burdens and storage demands. Nonstationary multi-variate Gaussian process models (NMGP) use a nonstationary covariance function with an input-dependent linear model of coregionalisation to jointly model input-dependent correlation, scale, and smoothness of outputs. Variational sparse approximation relies on inducing points to enable scalable computations. Here, we take the best of both worlds: considering an inducing variable framework on the underlying latent functions in NMGP, we propose a novel model called the collaborative nonstationary Gaussian process model(CNMGP). For CNMGP, we derive computationally tractable variational bounds amenable to doubly stochastic variational inference. Together, this allows us to model data in which outputs do not share a common input set, with a computational complexity that is independent of the size of the inputs and outputs. We illustrate the performance of our method on synthetic data and three real datasets and show that our model generally pro-vides better predictive performance than the state-of-the-art, and also provides estimates of time-varying correlations that differ across outputs.

In this work, we present theoretical results on the convergence of non-convex accelerated gradient descent in matrix factorization models. The technique is applied to matrix sensing problems with squared loss, for the estimation of a rank $r$ optimal solution $X^\star \in \mathbb{R}^{n \times n}$. We show that the acceleration leads to linear convergence rate, even under non-convex settings where the variable $X$ is represented as $U U^\top$ for $U \in \mathbb{R}^{n \times r}$. Our result has the same dependence on the condition number of the objective --and the optimal solution-- as that of the recent results on non-accelerated algorithms. However, acceleration is observed in practice, both in synthetic examples and in two real applications: neuronal multi-unit activities recovery from single electrode recordings, and quantum state tomography on quantum computing simulators.

The increasing size and complexity of scientific data could dramatically enhance discovery and prediction for basic scientific applications, e.g., neuroscience, genetics, systems biology, etc. Realizing this potential, however, requires novel statistical analysis methods that are both interpretable and predictive. We introduce the Union of Intersections (UoI) method, a flexible, modular, and scalable framework for enhanced model selection and estimation. The method performs model selection and model estimation through intersection and union operations, respectively. We show that UoI can satisfy the bi-criteria of low-variance and nearly unbiased estimation of a small number of interpretable features, while maintaining high-quality prediction accuracy. We perform extensive numerical investigation to evaluate a UoI algorithm ($UoI_{Lasso}$) on synthetic and real data. In doing so, we demonstrate the extraction of interpretable functional networks from human electrophysiology recordings as well as the accurate prediction of phenotypes from genotype-phenotype data with reduced features. We also show (with the $UoI_{L1Logistic}$ and $UoI_{CUR}$ variants of the basic framework) improved prediction parsimony for classification and matrix factorization on several benchmark biomedical data sets. These results suggest that methods based on UoI framework could improve interpretation and prediction in data-driven discovery across scientific fields.