This manuscript contributes a general and practical framework for casting a Markov process model of a system at equilibrium as a structural causal model, and carrying out counterfactual inference. Markov processes mathematically describe the mechanisms in the system, and predict the system's equilibrium behavior upon intervention, but do not support counterfactual inference. In contrast, structural causal models support counterfactual inference, but do not identify the mechanisms. This manuscript leverages the benefits of both approaches. We define the structural causal models in terms of the parameters and the equilibrium dynamics of the Markov process models, and counterfactual inference flows from these settings. The proposed approach alleviates the identifiability drawback of the structural causal models, in that the counterfactual inference is consistent with the counterfactual trajectories simulated from the Markov process model. We showcase the benefits of this framework in case studies of complex biomolecular systems with nonlinear dynamics. We illustrate that, in presence of Markov process model misspecification, counterfactual inference leverages prior data, and therefore estimates the outcome of an intervention more accurately than a direct simulation.

In this paper we propose the first correct poly-time algorithm for exact partitioning of high-order models (a worst case NP-hard problem). We define a general class of $m$-degree Homogeneous Polynomial Models, which subsumes several examples motivated from prior literature. Exact partitioning can be formulated as a tensor optimization problem. We relax this NP-hard problem to a convex conic form problem (poly-time solvable by interior point methods). To this end, we carefully define the positive semidefinite tensor cone, and show its convexity, and the convexity of its dual cone. This allows us to construct a primal-dual certificate to show that the solution of the convex relaxation is correct (equal to the unobserved true group assignment) under some sample complexity conditions.

The design and performance analysis of bandit algorithms in the presence of stage-wise safety or reliability constraints has recently garnered significant interest. In this work, we consider the linear stochastic bandit problem under additional \textit{linear safety constraints} that need to be satisfied at each round. We provide a new safe algorithm based on linear Thompson Sampling (TS) for this problem and show a frequentist regret of order $\mathcal{O} (d^{3/2}\log^{1/2}d \cdot T^{1/2}\log^{3/2}T)$, which remarkably matches the results provided by [Abeille et al., 2017] for the standard linear TS algorithm in the absence of safety constraints. We compare the performance of our algorithm with a UCB-based safe algorithm and highlight how the inherently randomized nature of TS leads to a superior performance in expanding the set of safe actions the algorithm has access to at each round.

An active learning algorithm for the classification of high-dimensional images is proposed in which spatially-regularized nonlinear diffusion geometry is used to characterize cluster cores. The proposed method samples from estimated cluster cores in order to generate a small but potent set of training labels which propagate to the remainder of the dataset via the underlying diffusion process. By spatially regularizing the rich, high-dimensional spectral information of the image to efficiently estimate the most significant and influential points in the data, our approach avoids redundancy in the training dataset. This allows it to produce high-accuracy labelings with a very small number of training labels. The proposed algorithm admits an efficient numerical implementation that scales essentially linearly in the number of data points under a suitable data model and enjoys state-of-the-art performance on real hyperspectral images.

The approach makes use of the deep neural network to approximate solutions of PDEs through the compositional construction and employs least-squares functionals as loss functions to determine parameters of the deep neural network. There are various least-squares functionals for a partial differential equation. This paper focuses on the so-called first-order system least-squares (FOSLS) functional studied in [3], which is based on a first-order system of scalar second-order elliptic PDEs. Numerical results for second-order elliptic PDEs in one dimension are presented.

Optimization is becoming increasingly common in scientific and engineering domains. Oftentimes, these problems involve various levels of stochasticity or uncertainty in generating proposed solutions. Therefore, optimization in these scenarios must consider this stochasticity to properly guide the design of future experiments. Here, we adapt Bayesian optimization to handle uncertain outcomes, proposing a new framework called stochastic sampling Bayesian optimization (SSBO). We show that the bounds on expected regret for an upper confidence bound search in SSBO resemble those of earlier Bayesian optimization approaches, with added penalties due to the stochastic generation of inputs. Additionally, we adapt existing batch optimization techniques to properly limit the myopic decision making that can arise when selecting multiple instances before feedback. Finally, we show that SSBO techniques properly optimize a set of standard optimization problems as well as an applied problem inspired by bioengineering.

Continuous representations have been widely adopted in recommender systems where a large number of entities are represented using embedding vectors. As the cardinality of the entities increases, the embedding components can easily contain millions of parameters and become the bottleneck in both storage and inference due to large memory consumption. This work focuses on post-training 4-bit quantization on the continuous embeddings. We propose row-wise uniform quantization with greedy search and codebook-based quantization that consistently outperforms state-of-the-art quantization approaches on reducing accuracy degradation. We deploy our uniform quantization technique on a production model in Facebook and demonstrate that it can reduce the model size to only 13.89% of the single-precision version while the model quality stays neutral.

Two commonly arising computational tasks in Bayesian learning are Optimization (Maximum A Posteriori estimation) and Sampling (from the posterior distribution). In the convex case these two problems are efficiently reducible to each other. Recent work (Ma et al. 2019) shows that in the non-convex case, sampling can sometimes be provably faster. We present a simpler and stronger separation. We then compare sampling and optimization in more detail and show that they are provably incomparable: there are families of continuous functions for which optimization is easy but sampling is NP-hard, and vice versa. Further, we show function families that exhibit a sharp phase transition in the computational complexity of sampling, as one varies the natural temperature parameter. Our results draw on a connection to analogous separations in the discrete setting which are well-studied.

Generative adversarial networks (GANs) are deep neural networks that allow us to sample from an arbitrary probability distribution without explicitly estimating the distribution. There is a generator that takes a latent vector as input and transforms it into a valid sample from the distribution. There is also a discriminator that is trained to discriminate such fake samples from true samples of the distribution; at the same time, the generator is trained to generate fakes that the discriminator cannot tell apart from the true samples. Instead of learning a global generator, a recent approach involves training multiple generators each responsible from one part of the distribution. In this work, we review such approaches and propose the hierarchical mixture of generators, inspired from the hierarchical mixture of experts model, that learns a tree structure implementing a hierarchical clustering with soft splits in the decision nodes and local generators in the leaves. Since the generators are combined softly, the whole model is continuous and can be trained using gradient-based optimization, just like the original GAN model. Our experiments on five image data sets, namely, MNIST, FashionMNIST, UTZap50K, Oxford Flowers, and CelebA, show that our proposed model generates samples of high quality and diversity in terms of popular GAN evaluation metrics. The learned hierarchical structure also leads to knowledge extraction.

In this work, we investigate the use of normalizing flows to model conditional distributions. In particular, we use our proposed method to analyze inverse problems with invertible neural networks by maximizing the posterior likelihood. Our method uses only a single loss and is easy to train. This is an improvement on the previous method that solves similar inverse problems with invertible neural networks but which involves a combination of several loss terms with ad-hoc weighting. In addition, our method provides a natural framework to incorporate conditioning in normalizing flows, and therefore, we can train an invertible network to perform conditional generation. We analyze our method and perform a careful comparison with previous approaches. Simple experiments show the effectiveness of our method, and more comprehensive experimental evaluations are undergoing.