Quantifying the data uncertainty in learning tasks is often done by learning a prediction interval or prediction set of the label given the input. Two commonly desired properties for learned prediction sets are \emph{valid coverage} and \emph{good efficiency} (such as low length or low cardinality). Conformal prediction is a powerful technique for learning prediction sets with valid coverage, yet by default its conformalization step only learns a single parameter, and does not optimize the efficiency over more expressive function classes. In this paper, we propose a generalization of conformal prediction to multiple learnable parameters, by considering the constrained empirical risk minimization (ERM) problem of finding the most efficient prediction set subject to valid empirical coverage. This meta-algorithm generalizes existing conformal prediction algorithms, and we show that it achieves approximate valid population coverage and near-optimal efficiency within class, whenever the function class in the conformalization step is low-capacity in a certain sense. Next, this ERM problem is challenging to optimize as it involves a non-differentiable coverage constraint. We develop a gradient-based algorithm for it by approximating the original constrained ERM using differentiable surrogate losses and Lagrangians. Experiments show that our algorithm is able to learn valid prediction sets and improve the efficiency significantly over existing approaches in several applications such as prediction intervals with improved length, minimum-volume prediction sets for multi-output regression, and label prediction sets for image classification.
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This paper presents a control framework on Lie groups by designing the control objective in its Lie algebra. Control on Lie groups is challenging due to its nonlinear nature and difficulties in system parameterization. Existing methods to design the control objective on a Lie group and then derive the gradient for controller design are non-trivial and can result in slow convergence in tracking control. We show that with a proper left-invariant metric, setting the gradient of the cost function as the tracking error in the Lie algebra leads to a quadratic Lyapunov function that enables globally exponential convergence. In the PD control case, we show that our controller can maintain an exponential convergence rate even when the initial error is approaching $\pi$ in SO(3). We also show the merit of this proposed framework in trajectory optimization. The proposed cost function enables the iterative Linear Quadratic Regulator (iLQR) to converge much faster than the Differential Dynamic Programming (DDP) with a well-adopted cost function when the initial trajectory is poorly initialized on SO(3).
Data collection and research methodology represents a critical part of the research pipeline. On the one hand, it is important that we collect data in a way that maximises the validity of what we are measuring, which may involve the use of long scales with many items. On the other hand, collecting a large number of items across multiple scales results in participant fatigue, and expensive and time consuming data collection. It is therefore important that we use the available resources optimally. In this work, we consider how a consideration for theory and the associated causal/structural model can help us to streamline data collection procedures by not wasting time collecting data for variables which are not causally critical for subsequent analysis. This not only saves time and enables us to redirect resources to attend to other variables which are more important, but also increases research transparency and the reliability of theory testing. In order to achieve this streamlined data collection, we leverage structural models, and Markov conditional independency structures implicit in these models to identify the substructures which are critical for answering a particular research question. In this work, we review the relevant concepts and present a number of didactic examples with the hope that psychologists can use these techniques to streamline their data collection process without invalidating the subsequent analysis. We provide a number of simulation results to demonstrate the limited analytical impact of this streamlining.
The problem of continuous inverse optimal control (over finite time horizon) is to learn the unknown cost function over the sequence of continuous control variables from expert demonstrations. In this article, we study this fundamental problem in the framework of energy-based model, where the observed expert trajectories are assumed to be random samples from a probability density function defined as the exponential of the negative cost function up to a normalizing constant. The parameters of the cost function are learned by maximum likelihood via an "analysis by synthesis" scheme, which iterates (1) synthesis step: sample the synthesized trajectories from the current probability density using the Langevin dynamics via back-propagation through time, and (2) analysis step: update the model parameters based on the statistical difference between the synthesized trajectories and the observed trajectories. Given the fact that an efficient optimization algorithm is usually available for an optimal control problem, we also consider a convenient approximation of the above learning method, where we replace the sampling in the synthesis step by optimization. Moreover, to make the sampling or optimization more efficient, we propose to train the energy-based model simultaneously with a top-down trajectory generator via cooperative learning, where the trajectory generator is used to fast initialize the synthesis step of the energy-based model. We demonstrate the proposed methods on autonomous driving tasks, and show that they can learn suitable cost functions for optimal control.
Linear mixed models (LMMs) are instrumental for regression analysis with structured dependence, such as grouped, clustered, or multilevel data. However, selection among the covariates--while accounting for this structured dependence--remains a challenge. We introduce a Bayesian decision analysis for subset selection with LMMs. Using a Mahalanobis loss function that incorporates the structured dependence, we derive optimal linear coefficients for (i) any given subset of variables and (ii) all subsets of variables that satisfy a cardinality constraint. Crucially, these estimates inherit shrinkage or regularization and uncertainty quantification from the underlying Bayesian model, and apply for any well-specified Bayesian LMM. More broadly, our decision analysis strategy deemphasizes the role of a single "best" subset, which is often unstable and limited in its information content, and instead favors a collection of near-optimal subsets. This collection is summarized by key member subsets and variable-specific importance metrics. Customized subset search and out-of-sample approximation algorithms are provided for more scalable computing. These tools are applied to simulated data and a longitudinal physical activity dataset, and demonstrate excellent prediction, estimation, and selection ability.
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations. Traditionally, MM potentials have relied on human-curated, inflexible, and poorly extensible discrete chemical perception rules or applying parameters to small molecules or biopolymers, making it difficult to optimize both types and parameters to fit quantum chemical or physical property data. Here, we propose an alternative approach that uses graph neural networks to perceive chemical environments, producing continuous atom embeddings from which valence and nonbonded parameters can be predicted using invariance-preserving layers. Since all stages are built from smooth neural functions, the entire process is modular and end-to-end differentiable with respect to model parameters, allowing new force fields to be easily constructed, extended, and applied to arbitrary molecules. We show that this approach is not only sufficiently expressive to reproduce legacy atom types, but that it can learn to accurately reproduce and extend existing molecular mechanics force fields. Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes. When trained on the same quantum chemical small molecule dataset used to parameterize the openff-1.2.0 small molecule force field augmented with a peptide dataset, the resulting espaloma model shows superior accuracy vis-\`a-vis experiments in computing relative alchemical free energy calculations for a popular benchmark set.
Annotating data for supervised learning can be costly. When the annotation budget is limited, active learning can be used to select and annotate those observations that are likely to give the most gain in model performance. We propose an active learning algorithm that, in addition to selecting which observation to annotate, selects the precision of the annotation that is acquired. Assuming that annotations with low precision are cheaper to obtain, this allows the model to explore a larger part of the input space, with the same annotation costs. We build our acquisition function on the previously proposed BALD objective for Gaussian Processes, and empirically demonstrate the gains of being able to adjust the annotation precision in the active learning loop.
Existing inferential methods for small area data involve a trade-off between maintaining area-level frequentist coverage rates and improving inferential precision via the incorporation of indirect information. In this article, we propose a method to obtain an area-level prediction region for a future observation which mitigates this trade-off. The proposed method takes a conformal prediction approach in which the conformity measure is the posterior predictive density of a working model that incorporates indirect information. The resulting prediction region has guaranteed frequentist coverage regardless of the working model, and, if the working model assumptions are accurate, the region has minimum expected volume compared to other regions with the same coverage rate. When constructed under a normal working model, we prove such a prediction region is an interval and construct an efficient algorithm to obtain the exact interval. We illustrate the performance of our method through simulation studies and an application to EPA radon survey data.
In this work, we focus on the high-dimensional trace regression model with a low-rank coefficient matrix. We establish a nearly optimal in-sample prediction risk bound for the rank-constrained least-squares estimator under no assumptions on the design matrix. Lying at the heart of the proof is a covering number bound for the family of projection operators corresponding to the subspaces spanned by the design. By leveraging this complexity result, we perform a power analysis for a permutation test on the existence of a low-rank signal under the high-dimensional trace regression model. We show that the permutation test based on the rank-constrained least-squares estimator achieves non-trivial power with no assumptions on the minimum (restricted) eigenvalue of the covariance matrix of the design. Finally, we use alternating minimization to approximately solve the rank-constrained least-squares problem to evaluate its empirical in-sample prediction risk and power of the resulting permutation test in our numerical study.
We study efficient estimation of an interventional mean associated with a point exposure treatment under a causal graphical model represented by a directed acyclic graph without hidden variables. Under such a model, it may happen that a subset of the variables are uninformative in that failure to measure them neither precludes identification of the interventional mean nor changes the semiparametric variance bound for regular estimators of it. We develop a set of graphical criteria that are sound and complete for eliminating all the uninformative variables so that the cost of measuring them can be saved without sacrificing estimation efficiency, which could be useful when designing a planned observational or randomized study. Further, we construct a reduced directed acyclic graph on the set of informative variables only. We show that the interventional mean is identified from the marginal law by the g-formula (Robins, 1986) associated with the reduced graph, and the semiparametric variance bounds for estimating the interventional mean under the original and the reduced graphical model agree. This g-formula is an irreducible, efficient identifying formula in the sense that the nonparametric estimator of the formula, under regularity conditions, is asymptotically efficient under the original causal graphical model, and no formula with such property exists that only depends on a strict subset of the variables.
This paper studies node classification in the inductive setting, i.e., aiming to learn a model on labeled training graphs and generalize it to infer node labels on unlabeled test graphs. This problem has been extensively studied with graph neural networks (GNNs) by learning effective node representations, as well as traditional structured prediction methods for modeling the structured output of node labels, e.g., conditional random fields (CRFs). In this paper, we present a new approach called the Structured Proxy Network (SPN), which combines the advantages of both worlds. SPN defines flexible potential functions of CRFs with GNNs. However, learning such a model is nontrivial as it involves optimizing a maximin game with high-cost inference. Inspired by the underlying connection between joint and marginal distributions defined by Markov networks, we propose to solve an approximate version of the optimization problem as a proxy, which yields a near-optimal solution, making learning more efficient. Extensive experiments on two settings show that our approach outperforms many competitive baselines.
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