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Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…

Chemical Physics · Physics 2018-02-13 Joao Marcelo Lamim Ribeiro , Pablo Bravo Collado , Yihang Wang , Pratyush Tiwary

We develop a framework for convexifying a fairly general class of optimization problems. Under additional assumptions, we analyze the suboptimality of the solution to the convexified problem relative to the original nonconvex problem and…

Systems and Control · Computer Science 2014-06-04 Krishnamurthy Dvijotham , Maryam Fazel , Emanuel Todorov

In the biclustering problem, we seek to simultaneously group observations and features. While biclustering has applications in a wide array of domains, ranging from text mining to collaborative filtering, the problem of identifying…

Methodology · Statistics 2018-06-07 Eric C. Chi , Genevera I. Allen , Richard G. Baraniuk

The design-based paradigm may be adopted in causal inference and survey sampling when we assume Rubin's stable unit treatment value assumption (SUTVA) or impose similar frameworks. While often taken for granted, such assumptions entail…

Methodology · Statistics 2025-06-05 P. M. Aronow , Austin Jang , Molly Offer-Westort

Model-based clustering integrated with variable selection is a powerful tool for uncovering latent structures within complex data. However, its effectiveness is often hindered by challenges such as identifying relevant variables that define…

Domain generalization (DG) aims to learn predictive models that can generalize to unseen domains. Most existing DG approaches focus on learning domain-invariant representations under the assumption of conditional distribution shift (i.e.,…

Machine Learning · Computer Science 2026-02-03 Jewon Yeom , Kyubyung Chae , Hyunggyu Lim , Yoonna Oh , Dongyoon Yang , Taesup Kim

Equational unification of two terms consists of finding a substitution that, when applied to both terms, makes them equal modulo some equational properties. Equational unification is of special relevance to automated deduction, theorem…

Logic in Computer Science · Computer Science 2019-09-19 Santiago Escobar , Julia Sapiña

To build robust, fair, and safe AI systems, we would like our classifiers to say ``I don't know'' when facing test examples that are difficult or fall outside of the training classes.The ubiquitous strategy to predict under uncertainty is…

Machine Learning · Statistics 2024-01-22 Kamalika Chaudhuri , David Lopez-Paz

Quantifying variable importance is essential for answering high-stakes questions in fields like genetics, public policy, and medicine. Current methods generally calculate variable importance for a given model trained on a given dataset.…

Machine Learning · Computer Science 2024-04-03 Jon Donnelly , Srikar Katta , Cynthia Rudin , Edward P. Browne

Large Language Models (LLMs) have shown strong capabilities through two complementary paradigms: Retrieval-Augmented Generation (RAG) for knowledge grounding and Reinforcement Learning from Verifiable Rewards (RLVR) for complex reasoning.…

Computation and Language · Computer Science 2026-04-27 Weitao Li , Boran Xiang , Xiaolong Wang , Zhinan Gou , Weizhi Ma , Yang Liu

This work unifies the analysis of various randomized methods for solving linear and nonlinear inverse problems by framing the problem in a stochastic optimization setting. By doing so, we show that many randomized methods are variants of a…

Numerical Analysis · Mathematics 2023-06-21 Jonathan Wittmer , C. G. Krishnanunni , Hai V. Nguyen , Tan Bui-Thanh

The sample covariance matrix is a cornerstone of multivariate statistics, but it is highly sensitive to outliers. These can be casewise outliers, such as cases belonging to a different population, or cellwise outliers, which are deviating…

Methodology · Statistics 2025-05-27 Fabio Centofanti , Mia Hubert , Peter J. Rousseeuw

Variational auto-encoders (VAEs) are a powerful approach to unsupervised learning. They enable scalable approximate posterior inference in latent-variable models using variational inference (VI). A VAE posits a variational family…

Machine Learning · Computer Science 2022-06-08 Samarth Sinha , Adji B. Dieng

Sampling multiple responses improves language model reasoning, but uniform compute allocation is inefficient: easy questions are over-sampled while hard questions remain under-explored. We propose Uncertainty-Aware Budget Allocation (UAB),…

Computation and Language · Computer Science 2026-05-27 Manh Nguyen , Sunil Gupta , Hung Le

Inverse classification is the process of perturbing an instance in a meaningful way such that it is more likely to conform to a specific class. Historical methods that address such a problem are often framed to leverage only a single…

Machine Learning · Computer Science 2017-06-13 Michael T. Lash , Qihang Lin , W. Nick Street , Jennifer G. Robinson , Jeffrey Ohlmann

We propose Combined Selection and Uncertainty Visualizer (CSUV), which estimates the set of true covariates in high-dimensional linear regression and visualizes selection uncertainties by exploiting the (dis)agreement among different base…

Methodology · Statistics 2020-03-06 Christine Yuen , Piotr Fryzlewicz

Genetic screens mediated via CRISPR-Cas9 combined with high-content readouts have emerged as powerful tools for biological discovery. However, computational analyses of these screens come with additional challenges beyond those found with…

Quantitative Methods · Quantitative Biology 2024-11-14 Ethan Weinberger , Ryan Conrad , Tal Ashuach

While matrix variate regression models have been studied in many existing works, classical statistical and computational methods for the analysis of the regression coefficient estimation are highly affected by high dimensional and noisy…

Machine Learning · Statistics 2022-05-17 Hsin-Hsiung Huang , Feng Yu , Xing Fan , Teng Zhang

Variational inference (VI) has become the method of choice for fitting many modern probabilistic models. However, practitioners are faced with a fragmented literature that offers a bewildering array of algorithmic options. First, the…

Machine Learning · Statistics 2018-11-29 Thang D. Bui , Cuong V. Nguyen , Siddharth Swaroop , Richard E. Turner

Federated Learning (FL) often suffers from severe performance degradation when faced with non-IID data, largely due to local classifier bias. Traditional remedies such as global model regularization or layer freezing either incur high…

Machine Learning · Computer Science 2025-06-11 Sunny Gupta , Nikita Jangid , Amit Sethi