Neural networks are emerging as a tool for scalable data-driven simulation of high-dimensional dynamical systems, especially in settings where numerical methods are infeasible or computationally expensive. Notably, it has been shown that incorporating domain symmetries in deterministic neural simulators can substantially improve their accuracy, sample efficiency, and parameter efficiency. However, to incorporate symmetries in probabilistic neural simulators that can simulate stochastic phenomena, we need a model that produces equivariant distributions over trajectories, rather than equivariant function approximations. In this paper, we propose Equivariant Probabilistic Neural Simulation (EPNS), a framework for autoregressive probabilistic modeling of equivariant distributions over system evolutions. We use EPNS to design models for a stochastic n-body system and stochastic cellular dynamics. Our results show that EPNS considerably outperforms existing neural network-based methods for probabilistic simulation. More specifically, we demonstrate that incorporating equivariance in EPNS improves simulation quality, data efficiency, rollout stability, and uncertainty quantification. We conclude that EPNS is a promising method for efficient and effective data-driven probabilistic simulation in a diverse range of domains.

Graph structured data are abundant in the real world. Among different graph types, directed acyclic graphs (DAGs) are of particular interest to machine learning researchers, as many machine learning models are realized as computations on DAGs, including neural networks and Bayesian networks. In this paper, we study deep generative models for DAGs, and propose a novel DAG variational autoencoder (D-VAE).

Determinantal point processes (DPPs) have attracted substantial attention as an elegant probabilistic model that captures the balance between quality and diversity within sets. DPPs are conventionally parameterized by a positive semi-definite kernel matrix, and this symmetric kernel encodes only repulsive interactions between items. These so-called symmetric DPPs have significant expressive power, and have been successfully applied to a variety of machine learning tasks, including recommendation systems, information retrieval, and automatic summarization, among many others. Efficient algorithms for learning symmetric DPPs and sampling from these models have been reasonably well studied. However, relatively little attention has been given to nonsymmetric DPPs, which relax the symmetric constraint on the kernel. Nonsymmetric DPPs allow for both repulsive and attractive item interactions, which can significantly improve modeling power, resulting in a model that may better fit for some applications. We present a method that enables a tractable algorithm, based on maximum likelihood estimation, for learning nonsymmetric DPPs from data composed of observed subsets. Our method imposes a particular decomposition of the nonsymmetric kernel that enables such tractable learning algorithms, which we analyze both theoretically and experimentally. We evaluate our model on synthetic and real-world datasets, demonstrating improved predictive performance compared to symmetric DPPs, which have previously shown strong performance on modeling tasks associated with these datasets.

Recent advances in optical voltage sensors have brought us closer to a critical goal in cellular neuroscience: imaging the full spatiotemporal voltage on a dendritic tree. However, current sensors and imaging approaches still face significant limitations in SNR and sampling frequency; therefore statistical denoising and interpolation methods remain critical for understanding single-trial spatiotemporal dendritic voltage dynamics. Previous denoising approaches were either based on an inadequate linear voltage model or scaled poorly to large trees. Here we introduce a scalable fully Bayesian approach. We develop a generative nonlinear model that requires few parameters per compartment of the cell but is nonetheless flexible enough to sample realistic spatiotemporal data. The model captures different dynamics in each compartment and leverages biophysical knowledge to constrain intra-and inter-compartmental dynamics. We obtain a full posterior distribution over spatiotemporal voltage via an augmented Gibbs sampling algorithm. The nonlinear smoother model outperforms previously developed linear methods, and scales to much larger systems than previous methods based on sequential Monte Carlo approaches.

When maximum likelihood estimation is infeasible, one often turns to score matching, contrastive divergence, or minimum probability flow to obtain tractable parameter estimates. We provide a unifying perspective of these techniques as minimum Stein discrepancy estimators, and use this lens to design new diffusion kernel Stein discrepancy (DKSD) and diffusion score matching (DSM) estimators with complementary strengths. We establish the consistency, asymptotic normality, and robustness of DKSD and DSM estimators, then derive stochastic Riemannian gradient descent algorithms for their efficient optimisation. The main strength of our methodology is its flexibility, which allows us to design estimators with desirable properties for specific models at hand by carefully selecting a Stein discrepancy. We illustrate this advantage for several challenging problems for score matching, such as non-smooth, heavy-tailed or light-tailed densities.

We study the problem of fair binary classification using the notion of Equal Opportunity. It requires the true positive rate to distribute equally across the sensitive groups. Within this setting we show that the fair optimal classifier is obtained by recalibrating the Bayes classifier by a group-dependent threshold. We provide a constructive expression for the threshold. This result motivates us to devise a plug-in classification procedure based on both unlabeled and labeled datasets. While the latter is used to learn the output conditional probability, the former is used for calibration. The overall procedure can be computed in polynomial time and it is shown to be statistically consistent both in terms of the classification error and fairness measure. Finally, we present numerical experiments which indicate that our method is often superior or competitive with the state-of-the-art methods on benchmark datasets.

In many real-world scenarios it is crucial to be able to reliably and efficiently reason under uncertainty while capturing complex relationships in data.

Generative Flow Networks (GFlowNets), a class of generative models over discrete and structured sample spaces, have been previously applied to the problem of inferring the marginal posterior distribution over the directed acyclic graph (DAG) of a Bayesian Network, given a dataset of observations. Based on recent advances extending this framework to non-discrete sample spaces, we propose in this paper to approximate the joint posterior over not only the structure of a Bayesian Network, but also the parameters of its conditional probability distributions. We use a single GFlowNet whose sampling policy follows a two-phase process: the DAG is first generated sequentially one edge at a time, and then the corresponding parameters are picked once the full structure is known. Since the parameters are included in the posterior distribution, this leaves more flexibility for the local probability models of the Bayesian Network, making our approach applicable even to non-linear models parametrized by neural networks. We show that our method, called JSP-GFN, offers an accurate approximation of the joint posterior, while comparing favorably against existing methods on both simulated and real data.

Learning the causal-interaction network of multivariate Hawkes processes is a useful task in many applications. Maximum-likelihood estimation is the most common approach to solve the problem in the presence of long observation sequences. However, when only short sequences are available, the lack of data amplifies the risk of overfitting and regularization becomes critical. Due to the challenges of hyper-parameter tuning, state-of-the-art methods only parameterize regularizers by a single shared hyper-parameter, hence limiting the power of representation of the model. To solve both issues, we develop in this work an efficient algorithm based on variational expectation-maximization. Our approach is able to optimize over an extended set of hyper-parameters. It is also able to take into account the uncertainty in the model parameters by learning a posterior distribution over them. Experimental results on both synthetic and real datasets show that our approach significantly outperforms state-of-the-art methods under short observation sequences.

We present an efficient algorithm for maximum likelihood estimation (MLE) of exponential family models, with a general parametrization of the energy function that includes neural networks. We exploit the primal-dual view of the MLE with a kinetics augmented model to obtain an estimate associated with an adversarial dual sampler. To represent this sampler, we introduce a novel neural architecture, dynamics embedding, that generalizes Hamiltonian Monte-Carlo (HMC). The proposed approach inherits the flexibility of HMC while enabling tractable entropy estimation for the augmented model. By learning both a dual sampler and the primal model simultaneously, and sharing parameters between them, we obviate the requirement to design a separate sampling procedure once the model has been trained, leading to more effective learning. We show that many existing estimators, such as contrastive divergence, pseudo/composite-likelihood, score matching, minimum Stein discrepancy estimator, non-local contrastive objectives, noise-contrastive estimation, and minimum probability flow, are special cases of the proposed approach, each expressed by a different (fixed) dual sampler. An empirical investigation shows that adapting the sampler during MLE can significantly improve on state-of-the-art estimators.