Given a sequence of observable variables $\{(x_1, y_1), \ldots, (x_n, y_n)\}$, the conformal prediction method estimates a confidence set for $y_{n+1}$ given $x_{n+1}$ that is valid for any finite sample size by merely assuming that the joint distribution of the data is permutation invariant. Although attractive, computing such a set is computationally infeasible in most regression problems. Indeed, in these cases, the unknown variable $y_{n+1}$ can take an infinite number of possible candidate values, and generating conformal sets requires retraining a predictive model for each candidate. In this paper, we focus on a sparse linear model with only a subset of variables for prediction and use numerical continuation techniques to approximate the solution path efficiently. The critical property we exploit is that the set of selected variables is invariant under a small perturbation of the input data. Therefore, it is sufficient to enumerate and refit the model only at the change points of the set of active features and smoothly interpolate the rest of the solution via a Predictor-Corrector mechanism. We show how our path-following algorithm accurately approximates conformal prediction sets and illustrate its performance using synthetic and real data examples.
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In 2013, Pak and Panova proved the strict unimodality property of $q$-binomial coefficients $\binom{\ell+m}{m}_q$ (as polynomials in $q$) based on the combinatorics of Young tableaux and the semigroup property of Kronecker coefficients. They showed it to be true for all $\ell,m\geq 8$ and a few other cases. We propose a different approach to this problem based on computer algebra, where we establish a closed form for the coefficients of these polynomials and then use cylindrical algebraic decomposition to identify exactly the range of coefficients where strict unimodality holds. This strategy allows us to tackle generalizations of the problem, e.g., to show unimodality with larger gaps or unimodality of related sequences. In particular, we present proofs of two additional cases of a conjecture by Stanley and Zanello.
A machine learning approach is presented to accelerate the computation of block polymer morphology evolution for large domains over long timescales. The strategy exploits the separation of characteristic times between coarse-grained particle evolution on the monomer scale and slow morphological evolution over mesoscopic scales. In contrast to empirical continuum models, the proposed approach learns stochastically driven defect annihilation processes directly from particle-based simulations. A UNet architecture that respects different boundary conditions is adopted, thereby allowing periodic and fixed substrate boundary conditions of arbitrary shape. Physical concepts are also introduced via the loss function and symmetries are incorporated via data augmentation. The model is validated using three different use cases. Explainable artificial intelligence methods are applied to visualize the morphology evolution over time. This approach enables the generation of large system sizes and long trajectories to investigate defect densities and their evolution under different types of confinement. As an application, we demonstrate the importance of accessing late-stage morphologies for understanding particle diffusion inside a single block. This work has implications for directed self-assembly and materials design in micro-electronics, battery materials, and membranes.
We provide a framework to prove convergence rates for discretizations of kinetic Langevin dynamics for $M$-$\nabla$Lipschitz $m$-log-concave densities. Our approach provides convergence rates of $\mathcal{O}(m/M)$, with explicit stepsize restrictions, which are of the same order as the stability threshold for Gaussian targets and are valid for a large interval of the friction parameter. We apply this methodology to various integration methods which are popular in the molecular dynamics and machine learning communities. Finally we introduce the property ``$\gamma$-limit convergent" (GLC) to characterise underdamped Langevin schemes that converge to overdamped dynamics in the high friction limit and which have stepsize restrictions that are independent of the friction parameter; we show that this property is not generic by exhibiting methods from both the class and its complement.
Efficient methods for the representation and simulation of quantum states and quantum operations are crucial for the optimization of quantum circuits. Decision diagrams (DDs), a well-studied data structure originally used to represent Boolean functions, have proven capable of capturing relevant aspects of quantum systems, but their limits are not well understood. In this work, we investigate and bridge the gap between existing DD-based structures and the stabilizer formalism, an important tool for simulating quantum circuits in the tractable regime. We first show that although DDs were suggested to succinctly represent important quantum states, they actually require exponential space for certain stabilizer states. To remedy this, we introduce a more powerful decision diagram variant, called Local Invertible Map-DD (LIMDD). We prove that the set of quantum states represented by poly-sized LIMDDs strictly contains the union of stabilizer states and other decision diagram variants. Finally, there exist circuits which LIMDDs can efficiently simulate, while their output states cannot be succinctly represented by two state-of-the-art simulation paradigms: the stabilizer decomposition techniques for Clifford + $T$ circuits and Matrix-Product States. By uniting two successful approaches, LIMDDs thus pave the way for fundamentally more powerful solutions for simulation and analysis of quantum computing.
Open-World Object Detection (OWOD) extends object detection problem to a realistic and dynamic scenario, where a detection model is required to be capable of detecting both known and unknown objects and incrementally learning newly introduced knowledge. Current OWOD models, such as ORE and OW-DETR, focus on pseudo-labeling regions with high objectness scores as unknowns, whose performance relies heavily on the supervision of known objects. While they can detect the unknowns that exhibit similar features to the known objects, they suffer from a severe label bias problem that they tend to detect all regions (including unknown object regions) that are dissimilar to the known objects as part of the background. To eliminate the label bias, this paper proposes a novel approach that learns an unsupervised discriminative model to recognize true unknown objects from raw pseudo labels generated by unsupervised region proposal methods. The resulting model can be further refined by a classification-free self-training method which iteratively extends pseudo unknown objects to the unlabeled regions. Experimental results show that our method 1) significantly outperforms the prior SOTA in detecting unknown objects while maintaining competitive performance of detecting known object classes on the MS COCO dataset, and 2) achieves better generalization ability on the LVIS and Objects365 datasets.
Ordinary differential equations (ODEs) are foundational in modeling intricate dynamics across a gamut of scientific disciplines. Yet, a possibility to represent a single phenomenon through multiple ODE models, driven by different understandings of nuances in internal mechanisms or abstraction levels, presents a model selection challenge. This study introduces a testing-based approach for ODE model selection amidst statistical noise. Rooted in the model misspecification framework, we adapt foundational insights from classical statistical paradigms (Vuong and Hotelling) to the ODE context, allowing for the comparison and ranking of diverse causal explanations without the constraints of nested models. Our simulation studies validate the theoretical robustness of our proposed test, revealing its consistent size and power. Real-world data examples further underscore the algorithm's applicability in practice. To foster accessibility and encourage real-world applications, we provide a user-friendly Python implementation of our model selection algorithm, bridging theoretical advancements with hands-on tools for the scientific community.
We develop a theoretical framework for the analysis of oblique decision trees, where the splits at each decision node occur at linear combinations of the covariates (as opposed to conventional tree constructions that force axis-aligned splits involving only a single covariate). While this methodology has garnered significant attention from the computer science and optimization communities since the mid-80s, the advantages they offer over their axis-aligned counterparts remain only empirically justified, and explanations for their success are largely based on heuristics. Filling this long-standing gap between theory and practice, we show that oblique regression trees (constructed by recursively minimizing squared error) satisfy a type of oracle inequality and can adapt to a rich library of regression models consisting of linear combinations of ridge functions and their limit points. This provides a quantitative baseline to compare and contrast decision trees with other less interpretable methods, such as projection pursuit regression and neural networks, which target similar model forms. Contrary to popular belief, one need not always trade-off interpretability with accuracy. Specifically, we show that, under suitable conditions, oblique decision trees achieve similar predictive accuracy as neural networks for the same library of regression models. To address the combinatorial complexity of finding the optimal splitting hyperplane at each decision node, our proposed theoretical framework can accommodate many existing computational tools in the literature. Our results rely on (arguably surprising) connections between recursive adaptive partitioning and sequential greedy approximation algorithms for convex optimization problems (e.g., orthogonal greedy algorithms), which may be of independent theoretical interest. Using our theory and methods, we also study oblique random forests.
We develop a new class of spatial voting models for binary preference data that can accommodate both monotonic and non-monotonic response functions, and are more flexible than alternative "unfolding" models previously introduced in the literature. We then use these models to estimate revealed preferences for legislators in the U.S. House of Representatives and justices on the U.S. Supreme Court. The results from these applications indicate that the new models provide superior complexity-adjusted performance to various alternatives and also that the additional flexibility leads to preferences' estimates that are closer matches to the perceived ideological positions of legislators and justices.
We propose a new method for event extraction (EE) task based on an imitation learning framework, specifically, inverse reinforcement learning (IRL) via generative adversarial network (GAN). The GAN estimates proper rewards according to the difference between the actions committed by the expert (or ground truth) and the agent among complicated states in the environment. EE task benefits from these dynamic rewards because instances and labels yield to various extents of difficulty and the gains are expected to be diverse -- e.g., an ambiguous but correctly detected trigger or argument should receive high gains -- while the traditional RL models usually neglect such differences and pay equal attention on all instances. Moreover, our experiments also demonstrate that the proposed framework outperforms state-of-the-art methods, without explicit feature engineering.
We introduce a generic framework that reduces the computational cost of object detection while retaining accuracy for scenarios where objects with varied sizes appear in high resolution images. Detection progresses in a coarse-to-fine manner, first on a down-sampled version of the image and then on a sequence of higher resolution regions identified as likely to improve the detection accuracy. Built upon reinforcement learning, our approach consists of a model (R-net) that uses coarse detection results to predict the potential accuracy gain for analyzing a region at a higher resolution and another model (Q-net) that sequentially selects regions to zoom in. Experiments on the Caltech Pedestrians dataset show that our approach reduces the number of processed pixels by over 50% without a drop in detection accuracy. The merits of our approach become more significant on a high resolution test set collected from YFCC100M dataset, where our approach maintains high detection performance while reducing the number of processed pixels by about 70% and the detection time by over 50%.
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