The discovery of Partial Differential Equations (PDEs) is an essential task for applied science and engineering. However, data-driven discovery of PDEs is generally challenging, primarily stemming from the sensitivity of the discovered equation to noise and the complexities of model selection. In this work, we propose an advanced Bayesian sparse learning algorithm for PDE discovery with variable coefficients, predominantly when the coefficients are spatially or temporally dependent. Specifically, we apply threshold Bayesian group Lasso regression with a spike-and-slab prior (tBGL-SS) and leverage a Gibbs sampler for Bayesian posterior estimation of PDE coefficients. This approach not only enhances the robustness of point estimation with valid uncertainty quantification but also relaxes the computational burden from Bayesian inference through the integration of coefficient thresholds as an approximate MCMC method. Moreover, from the quantified uncertainties, we propose a Bayesian total error bar criteria for model selection, which outperforms classic metrics including the root mean square and the Akaike information criterion. The capability of this method is illustrated by the discovery of several classical benchmark PDEs with spatially or temporally varying coefficients from solution data obtained from the reference simulations. In the experiments, we show that the tBGL-SS method is more robust than the baseline methods under noisy environments and provides better model selection criteria along the regularization path.
University of New Mexico（新墨西哥大学）；Google, Inc（谷歌公司）
Bayesian network structure learning algorithms with limited data are being used in domains such as systems biology and neuroscience to gain insight into the underlying processes that produce observed data. Learning reliable networks from limited data is difficult, therefore transfer learning can improve the robustness of learned networks by leveraging data from related tasks. Existing transfer learning algorithms for Bayesian network structure learning give a single maximum a posteriori estimate of network models. Yet, many other models may be equally likely, and so a more informative result i…
Helsinki Institute for Information Technology HIIT（赫尔辛基信息技术研究所HIIT）；University of Helsinki（赫尔辛基大学）
We present a new Markov chain Monte Carlo method for estimating posterior probabilities of structural features in Bayesian networks. The method draws samples from the posterior distribution of partial orders on the nodes; for each sampled partial order, the conditional probabilities of interest are computed exactly. We give both analytical and empirical results that suggest the superiority of the new method compared to previous methods, which sample either directed acyclic graphs or linear orders on the nodes.
Recent progress in autoencoder-based sparse identification of nonlinear dynamics (SINDy) under $\ell_1$ constraints allows joint discoveries of governing equations and latent coordinate systems from spatio-temporal data, including simulated video frames. However, it is challenging for $\ell_1$-based sparse inference to perform correct identification for real data due to the noisy measurements and often limited sample sizes. To address the data-driven discovery of physics in the low-data and high-noise regimes, we propose Bayesian SINDy autoencoders, which incorporate a hierarchical Bayesian sp…
The problem of estimating event truths from conflicting agent opinions in a social network is investigated. An autoencoder learns the complex relationships between event truths, agent reliabilities and agent observations. A Bayesian network model is proposed to guide the learning process by modeling the relationship of the autoencoder's outputs with different variables. At the same time, it also models the social relationships between agents in the network. The proposed approach is unsupervised and is applicable when ground truth labels of events are unavailable. A variational inference method…
We present a framework for online inference in the presence of a nonexhaustively defined set of classes that incorporates supervised classification with class discovery and modeling. A Dirichlet process prior (DPP) model defined over class distributions ensures that both known and unknown class distributions originate according to a common base distribution. In an attempt to automatically discover potentially interesting class formations, the prior model is coupled with a suitably chosen data model, and sequential Monte Carlo sampling is used to perform online inference. Our research is driven…
Mila - Québec AI Institute（米拉-魁北克人工智能研究所）；McGill University（麦吉尔大学）；ÉTS Montréal（蒙特利尔高等技术学院）
Learning predictors that do not rely on spurious correlations involves building causal representations. However, learning such a representation is very challenging. We, therefore, formulate the problem of learning a causal representation from high dimensional data and study causal recovery with synthetic data. This work introduces a latent variable decoder model, Decoder BCD, for Bayesian causal discovery and performs experiments in mildly supervised and unsupervised settings. We present a series of synthetic experiments to characterize important factors for causal discovery and show that usin…
Equation Discovery with Bayesian Spike-and-Slab Priors and Efficient Kernels
The University of Utah（犹他大学）；The University of Sheffield（谢菲尔德大学）；University of California, Berkeley（加利福尼亚大学伯克利分校）；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；International Computer Science Institute（国际计算机科学研究所）
We consider a Bayesian method for learning the Bayesian network structure from complete data. Recently, Koivisto and Sood (2004) presented an algorithm that for any single edge computes its marginal posterior probability in O(n 2^n) time, where n is the number of attributes; the number of parents per attribute is bounded by a constant. In this paper we show that the posterior probabilities for all the n (n - 1) potential edges can be computed in O(n 2^n) total time. This result is achieved by a forward-backward technique and fast Moebius transform algorithms, which are of independent interest.…
What do data tell us about physics-and what don't they tell us? There has been a surge of interest in using machine learning models to discover governing physical laws such as differential equations from data, but current methods lack uncertainty quantification to communicate their credibility. This work addresses this shortcoming from a Bayesian perspective. We introduce a novel model comprising "leaf" modules that learn to represent distinct experiments' spatiotemporal functional data as neural networks and a single "root" module that expresses a nonparametric distribution over their governi…
Chalmers University of Technology（查尔姆斯理工大学）；AstraZeneca AB（阿斯利康公司）
We study the problem of performing automated experiment design for drug screening through Bayesian inference and optimisation. In particular, we compare and contrast the behaviour of linear-Gaussian models and Gaussian processes, when used in conjunction with upper confidence bound algorithms, Thompson sampling, or bounded horizon tree search. We show that non-myopic sophisticated exploration techniques using sparse tree search have a distinct advantage over methods such as Thompson sampling or upper confidence bounds in this setting. We demonstrate the significant superiority of the approach …
Stanford University（斯坦福大学）；Facebook AI Research（Facebook人工智能研究院）；University of California, Los Angeles（加州大学洛杉矶分校）
A structural equation model (SEM) is an effective framework to reason over causal relationships represented via a directed acyclic graph (DAG). Recent advances have enabled effective maximum-likelihood point estimation of DAGs from observational data. However, a point estimate may not accurately capture the uncertainty in inferring the underlying graph in practical scenarios, wherein the true DAG is non-identifiable and/or the observed dataset is limited. We propose Bayesian Causal Discovery Nets (BCD Nets), a variational inference framework for estimating a distribution over DAGs characterizi…
We investigate the problem of truth discovery based on opinions from multiple agents who may be unreliable or biased. We consider the case where agents' reliabilities or biases are correlated if they belong to the same community, which defines a group of agents with similar opinions regarding a particular event. An agent can belong to different communities for different events, and these communities are unknown a priori. We incorporate knowledge of the agents' social network in our truth discovery framework and develop Laplace variational inference methods to estimate agents' reliabilities, co…
Data-driven discovery of differential equations has been an emerging research topic. We propose a novel algorithm subsampling-based threshold sparse Bayesian regression (SubTSBR) to tackle high noise and outliers. The subsampling technique is used for improving the accuracy of the Bayesian learning algorithm. It has two parameters: subsampling size and the number of subsamples. When the subsampling size increases with fixed total sample size, the accuracy of our algorithm goes up and then down. When the number of subsamples increases, the accuracy of our algorithm keeps going up. We demonstrat…
Layer 6 AI（Layer 6人工智能公司）；University of Toronto（多伦多大学）；Vector Institute（向量研究所）
Skills or low-level policies in reinforcement learning are temporally extended actions that can speed up learning and enable complex behaviours. Recent work in offline reinforcement learning and imitation learning has proposed several techniques for skill discovery from a set of expert trajectories. While these methods are promising, the number K of skills to discover is always a fixed hyperparameter, which requires either prior knowledge about the environment or an additional parameter search to tune it. We first propose a method for offline learning of options (a particular skill framework) …
Université de Paris（巴黎大学）；INSERM U1284（法国国家健康与医学研究院U1284）；Center for Research and Interdisciplinarity (CRI)（跨学科研究中心）
Model discovery aims at autonomously discovering differential equations underlying a dataset. Approaches based on Physics Informed Neural Networks (PINNs) have shown great promise, but a fully-differentiable model which explicitly learns the equation has remained elusive. In this paper we propose such an approach by integrating neural network-based surrogates with Sparse Bayesian Learning (SBL). This combination yields a robust model discovery algorithm, which we showcase on various datasets. We then identify a connection with multitask learning, and build on it to construct a Physics Informed…
Massachusetts Institute of Technology（麻省理工学院）；Woods Hole Oceanographic Institution（伍兹霍尔海洋研究所）
The gap between our ability to collect interesting data and our ability to analyze these data is growing at an unprecedented rate. Recent algorithmic attempts to fill this gap have employed unsupervised tools to discover structure in data. Some of the most successful approaches have used probabilistic models to uncover latent thematic structure in discrete data. Despite the success of these models on textual data, they have not generalized as well to image data, in part because of the spatial and temporal structure that may exist in an image stream. We introduce a novel unsupervised machine le…
This paper presents a machine learning framework for Bayesian systems identification from noisy, sparse and irregular observations of nonlinear dynamical systems. The proposed method takes advantage of recent developments in differentiable programming to propagate gradient information through ordinary differential equation solvers and perform Bayesian inference with respect to unknown model parameters using Hamiltonian Monte Carlo. This allows us to efficiently infer posterior distributions over plausible models with quantified uncertainty, while the use of sparsity-promoting priors enables th…
Helsinki Institute for Information Technology（赫尔辛基信息技术研究所）；University of Helsinki（赫尔辛基大学）
Methods for automated discovery of causal relationships from non-interventional data have received much attention recently. A widely used and well understood model family is given by linear acyclic causal models (recursive structural equation models). For Gaussian data both constraint-based methods (Spirtes et al., 1993; Pearl, 2000) (which output a single equivalence class) and Bayesian score-based methods (Geiger and Heckerman, 1994) (which assign relative scores to the equivalence classes) are available. On the contrary, all current methods able to utilize non-Gaussianity in the data (Shimi…
University of Notre Dame（圣母大学）；Technical University of Munich（慕尼黑工业大学）
Extending spatio-temporal scale limitations of models for complex atomistic systems considered in biochemistry and materials science necessitates the development of enhanced sampling methods. The potential acceleration in exploring the configurational space by enhanced sampling methods depends on the choice of collective variables (CVs). In this work, we formulate the discovery of CVs as a Bayesian inference problem and consider the CVs as hidden generators of the full-atomistic trajectory. The ability to generate samples of the fine-scale atomistic configurations using limited training data a…
ASN Technology Group Co,.Ltd（ASN科技集团有限公司）；University of Manchester（曼彻斯特大学）
In binary-transaction data-mining, traditional frequent itemset mining often produces results which are not straightforward to interpret. To overcome this problem, probability models are often used to produce more compact and conclusive results, albeit with some loss of accuracy. Bayesian statistics have been widely used in the development of probability models in machine learning in recent years and these methods have many advantages, including their abilities to avoid overfitting. In this paper, we develop two Bayesian mixture models with the Dirichlet distribution prior and the Dirichlet pr…
This work tackles the problem of learning a set of language specific acoustic units from unlabeled speech recordings given a set of labeled recordings from other languages. Our approach may be described by the following two steps procedure: first the model learns the notion of acoustic units from the labelled data and then the model uses its knowledge to find new acoustic units on the target language. We implement this process with the Bayesian Subspace Hidden Markov Model (SHMM), a model akin to the Subspace Gaussian Mixture Model (SGMM) where each low dimensional embedding represents an acou…
Helsinki Institute for Information Technology HIIT（赫尔辛基信息技术研究所）；CSC and Scilifelab（CSC和生命科学实验室）；Department of Computer Science Royal Institute of Technology (KTH)（皇家理工学院计算机科学系）；University of Helsinki（赫尔辛基大学）
Learning a Bayesian network structure from data is an NP-hard problem and thus exact algorithms are feasible only for small data sets. Therefore, network structures for larger networks are usually learned with various heuristics. Another approach to scaling up the structure learning is local learning. In local learning, the modeler has one or more target variables that are of special interest; he wants to learn the structure near the target variables and is not interested in the rest of the variables. In this paper, we present a score-based local learning algorithm called SLL. We conjecture th…
Massachusetts Institute of Technology（麻省理工学院）；Harvard University（哈佛大学）
Discovering interaction effects on a response of interest is a fundamental problem faced in biology, medicine, economics, and many other scientific disciplines. In theory, Bayesian methods for discovering pairwise interactions enjoy many benefits such as coherent uncertainty quantification, the ability to incorporate background knowledge, and desirable shrinkage properties. In practice, however, Bayesian methods are often computationally intractable for even moderate-dimensional problems. Our key insight is that many hierarchical models of practical interest admit a particular Gaussian process…
This paper explores the intrinsic connections between the Bayesian false discovery rate (FDR) control procedures and their counterpart of frequentist procedures. We attempt to offer a unified view of FDR control within and beyond the setting of testing exchangeable hypotheses. Under the standard two-groups model and the Oracle condition, we show that the Bayesian and the frequentist methods can achieve asymptotically equivalent FDR control at arbitrary levels. Built on this result, we further illustrate that rigorous post-fitting model diagnosis is necessary and effective to ensure robust FDR …
MIT Lincoln Laboratory（麻省理工学院林肯实验室）；Harvard University（哈佛大学）
A novel unified Bayesian framework for network detection is developed, under which a detection algorithm is derived based on random walks on graphs. The algorithm detects threat networks using partial observations of their activity, and is proved to be optimum in the Neyman-Pearson sense. The algorithm is defined by a graph, at least one observation, and a diffusion model for threat. A link to well-known spectral detection methods is provided, and the equivalence of the random walk and harmonic solutions to the Bayesian formulation is proven. A general diffusion model is introduced that utiliz…
Often the underlying system of differential equations driving a stochastic dynamical system is assumed to be known, with inference conditioned on this assumption. We present a Bayesian framework for discovering this system of differential equations under assumptions that align with real-life scenarios, including the availability of relatively sparse data. Further, we discuss computational strategies that are critical in teasing out the important details about the dynamical system and algorithmic innovations to solve for acute parameter interdependence in the absence of rich data. This gives a …
Motivated by the genomic application of expression quantitative trait loci (eQTL) mapping, we propose a new procedure to perform simultaneous testing of multiple hypotheses using Bayes factors as input test statistics. One of the most significant features of this method is its robustness in controlling the targeted false discovery rate (FDR) even under misspecifications of parametric alternative models. Moreover, the proposed procedure is highly computationally efficient, which is ideal for treating both complex system and big data in genomic applications. We discuss the theoretical properties…
Biological sequences may contain patterns that are signal important biomolecular functions; a classical example is regulation of gene expression by transcription factors that bind to specific patterns in genomic promoter regions. In motif discovery we are given a set of sequences that share a common motif and aim to identify not only the motif composition, but also the binding sites in each sequence of the set. We present a Bayesian model that is an extended version of the model adopted by the Gibbs motif sampler, and propose a new centroid estimator that arises from a refined and meaningful l…
Texas A&M University（德州农工大学）；University of Texas at Austin（德克萨斯大学奥斯汀分校）
Precision medicine aims for personalized prognosis and therapeutics by utilizing recent genome-scale high-throughput profiling techniques, including next-generation sequencing (NGS). However, translating NGS data faces several challenges. First, NGS count data are often overdispersed, requiring appropriate modeling. Second, compared to the number of involved molecules and system complexity, the number of available samples for studying complex disease, such as cancer, is often limited, especially considering disease heterogeneity. The key question is whether we may integrate available data from…
Favaro, Lijoi, and Pruenster (2012, Biometrics, 68, 1188--1196) derive a novel Bayesian nonparametric estimator of the probability of detecting at the $(n+m+1)$th observation a species already observed with any given frequency in an enlarged sample of size $n+m$, conditionally on a basic sample of size $n$. Unfortunately the general result under Gibbs priors (Theorem 2), and consequently the explicit result under $(α, θ)$ Poisson-Dirichlet priors (Proposition 3), appear to be wrong. Here we provide the correct formulas for both the results, obtained by means of a new technique devised in Cerqu…
We study the problem of learning Bayesian network structures from data. We develop an algorithm for finding the k-best Bayesian network structures. We propose to compute the posterior probabilities of hypotheses of interest by Bayesian model averaging over the k-best Bayesian networks. We present empirical results on structural discovery over several real and synthetic data sets and show that the method outperforms the model selection method and the state of-the-art MCMC methods.
Active learning - the field of machine learning (ML) dedicated to optimal experiment design, has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics [1]. In this work we focus a closed-loop, active learning-driven autonomous system on another major challenge, the discovery of advanced materials against the exceedingly complex synthesis-processes-structure-property landscape. We demonstrate autonomous research methodology (i.e. autonomous hypothesis definition and evaluation) that can place complex, advanced materials in re…
Predicting bioactivity and physical properties of small molecules is a central challenge in drug discovery. Deep learning is becoming the method of choice but studies to date focus on mean accuracy as the main metric. However, to replace costly and mission-critical experiments by models, a high mean accuracy is not enough: Outliers can derail a discovery campaign, thus models need reliably predict when it will fail, even when the training data is biased; experiments are expensive, thus models need to be data-efficient and suggest informative training sets using active learning. We show that un…
Neural circuits contain heterogeneous groups of neurons that differ in type, location, connectivity, and basic response properties. However, traditional methods for dimensionality reduction and clustering are ill-suited to recovering the structure underlying the organization of neural circuits. In particular, they do not take advantage of the rich temporal dependencies in multi-neuron recordings and fail to account for the noise in neural spike trains. Here we describe new tools for inferring latent structure from simultaneously recorded spike train data using a hierarchical extension of a mul…
The problem of estimating discovery probabilities originated in the context of statistical ecology, and in recent years it has become popular due to its frequent appearance in challenging applications arising in genetics, bioinformatics, linguistics, designs of experiments, machine learning, etc. A full range of statistical approaches, parametric and nonparametric as well as frequentist and Bayesian, has been proposed for estimating discovery probabilities. In this paper we investigate the relationships between the celebrated Good-Turing approach, which is a frequentist nonparametric approach …
Cost-effectiveness analyses (CEAs) are at the center of health economic decision making. While these analyses help policy analysts and economists determine coverage, inform policy, and guide resource allocation, they are statistically challenging for several reasons. Cost and effectiveness are correlated and follow complex joint distributions which are difficult to capture parametrically. Effectiveness (often measured as increased survival time) and accumulated cost tends to be right-censored in many applications. Moreover, CEAs are often conducted using observational data with non-random trea…
