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This contribution introduces a neural-network-based approach to discover meaningful transition pathways underlying complex biomolecular transformations in coherence with the committor function. The proposed path-committor-consistent…

We consider the problem of estimating the transition dynamics $T^*$ from near-optimal expert trajectories in the context of offline model-based reinforcement learning. We develop a novel constraint-based method, Inverse Transition Learning,…

机器学习 · 计算机科学 2026-04-29 Leo Benac , Abhishek Sharma , Sonali Parbhoo , Finale Doshi-Velez

For discrete-valued time series, predictive inference cannot be implemented through the construction of prediction intervals to some predetermined coverage level, as this is the case for real-valued time series. To address this problem, we…

统计方法学 · 统计学 2025-07-23 Maxime Faymonville , Carsten Jentsch , Efstathios Paparoditis

Estimating the likelihood, timing, and nature of events is a major goal of modeling stochastic dynamical systems. When the event is rare in comparison with the timescales of simulation and/or measurement needed to resolve the elemental…

计算物理 · 物理学 2023-06-14 John Strahan , Justin Finkel , Aaron R. Dinner , Jonathan Weare

We consider a class of stochastic programming problems where the implicitly decision-dependent random variable follows a nonparametric regression model with heteroscedastic error. The Clarke subdifferential and surrogate functions are not…

最优化与控制 · 数学 2025-05-13 Boyang Shen , Junyi Liu

The ability to predict accurate thermodynamic and kinetic properties in biomolecular systems is of both scientific and practical utility. While both remain very difficult, predictions of kinetics are particularly difficult because rates, in…

In this work, a novel approach for the construction and training of time series models is presented that deals with the problem of learning on large time series with non-equispaced observations, which at the same time may possess features…

机器学习 · 计算机科学 2020-11-25 Charilaos Mylonas , Eleni Chatzi

Non-linear state estimation and some related topics, like parametric estimation, fault diagnosis, and perturbation attenuation, are tackled here via a new methodology in numerical differentiation. The corresponding basic system theoretic…

计算工程、金融与科学 · 计算机科学 2008-11-06 Michel Fliess , Cédric Join , Hebertt Sira-Ramirez

Model-based reinforcement learning (RL) is more sample efficient than model-free RL by using imaginary trajectories generated by the learned dynamics model. When the model is inaccurate or biased, imaginary trajectories may be deleterious…

机器学习 · 计算机科学 2021-04-12 Wenzhen Huang , Qiyue Yin , Junge Zhang , Kaiqi Huang

We develop a novel computational method for evaluating the extreme excursion probabilities arising from random initialization of nonlinear dynamical systems. The method uses excursion probability theory to formulate a sequence of Bayesian…

计算物理 · 物理学 2020-06-08 Vishwas Rao , Romit Maulik , Emil Constantinescu , Mihai Anitescu

We present a novel approach for the inverse problem in electrical impedance tomography based on regularized quadratic regression. Our contribution introduces a new formulation for the forward model in the form of a nonlinear integral…

地球物理 · 物理学 2012-05-29 Nick Polydorides , Alireza Aghasi , Eric L. Miller

Modern statistical analysis often encounters high-dimensional problems but with a limited sample size. It poses great challenges to traditional statistical estimation methods. In this work, we adopt auxiliary learning to solve the…

统计理论 · 数学 2025-01-08 Hanchao Yan , Feifei Wang , Chuanxin Xia , Hansheng Wang

The non-linear autoregressive (NLAR) model plays an important role in modeling and predicting time series. One-step ahead prediction is straightforward using the NLAR model, but the multi-step ahead prediction is cumbersome. For instance,…

统计方法学 · 统计学 2023-06-08 Kejin Wu , Dimitris N. Politis

Although considerable effort has been dedicated to improving the solution to the hyperspectral unmixing problem, non-idealities such as complex radiation scattering and endmember variability negatively impact the performance of most…

图像与视频处理 · 电气工程与系统科学 2023-10-05 Ricardo Augusto Borsoi , Deniz Erdoğmuş , Tales Imbiriba

Multi-index models provide a popular framework to investigate the learnability of functions with low-dimensional structure and, also due to their connections with neural networks, they have been object of recent intensive study. In this…

机器学习 · 统计学 2025-06-11 Filip Kovačević , Yihan Zhang , Marco Mondelli

Inverse reinforcement learning (IRL) infers a reward function from demonstrations, allowing for policy improvement and generalization. However, despite much recent interest in IRL, little work has been done to understand the minimum set of…

机器学习 · 计算机科学 2019-08-19 Daniel S. Brown , Scott Niekum

We propose a new method of estimation in high-dimensional linear regression model. It allows for very weak distributional assumptions including heteroscedasticity, and does not require the knowledge of the variance of random errors. The…

统计理论 · 数学 2013-04-16 Eric Gautier , Alexandre Tsybakov

Accurate uncertainty estimates can significantly improve the performance of iterative design of experiments, as in Sequential and Reinforcement learning. For many such problems in engineering and the physical sciences, the design task…

机器学习 · 统计学 2022-05-20 Brendan Folie , Maxwell Hutchinson

Very often when studying non-equilibrium systems one is interested in analysing dynamical behaviour that occurs with very low probability, so called rare events. In practice, since rare events are by definition atypical, they are often…

统计力学 · 物理学 2021-01-06 Dominic C. Rose , Jamie F. Mair , Juan P. Garrahan

The control of nonlinear dynamical systems remains a major challenge for autonomous agents. Current trends in reinforcement learning (RL) focus on complex representations of dynamics and policies, which have yielded impressive results in…

机器学习 · 计算机科学 2020-05-13 Hany Abdulsamad , Jan Peters