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One of the key limitations of Molecular Dynamics simulations is the computational intractability of sampling protein conformational landscapes associated with either large system size or long timescales. To overcome this bottleneck, we…

Biomolecules · Quantitative Biology 2018-07-09 Zahra Shamsi , Kevin J. Cheng , Diwakar Shukla

We propose an epoch-based reinforcement learning algorithm for infinite-horizon average-cost Markov decision processes (MDPs) that leverages a partial order over a policy class. In this structure, $\pi' \leq \pi$ if data collected under…

Machine Learning · Statistics 2025-08-07 Zhongjun Zhang , Shipra Agrawal , Ilan Lobel , Sean R. Sinclair , Christina Lee Yu

Relational logistic regression (RLR) is a representation of conditional probability in terms of weighted formulae for modelling multi-relational data. In this paper, we develop a learning algorithm for RLR models. Learning an RLR model from…

Artificial Intelligence · Computer Science 2016-06-29 Bahare Fatemi , Seyed Mehran Kazemi , David Poole

Continuous neural representations have recently emerged as a powerful and flexible alternative to classical discretized representations of signals. However, training them to capture fine details in multi-scale signals is difficult and…

Machine Learning · Computer Science 2022-10-06 Sifan Wang , Hanwen Wang , Jacob H. Seidman , Paris Perdikaris

A recent goal in the Reinforcement Learning (RL) framework is to choose a sequence of actions or a policy to maximize the reward collected or minimize the regret incurred in a finite time horizon. For several RL problems in operation…

Machine Learning · Computer Science 2016-08-18 K J Prabuchandran , Tejas Bodas , Theja Tulabandhula

Offline reinforcement learning (RL) aims at learning an optimal strategy using a pre-collected dataset without further interactions with the environment. While various algorithms have been proposed for offline RL in the previous literature,…

Machine Learning · Computer Science 2023-03-02 Wei Xiong , Han Zhong , Chengshuai Shi , Cong Shen , Liwei Wang , Tong Zhang

Providing a suitable reward function to reinforcement learning can be difficult in many real world applications. While inverse reinforcement learning (IRL) holds promise for automatically learning reward functions from demonstrations,…

Machine Learning · Computer Science 2019-10-29 Lantao Yu , Tianhe Yu , Chelsea Finn , Stefano Ermon

We present a reformulation of the regression and classification, which aims to validate the result of a machine learning algorithm. Our reformulation simplifies the original problem and validates the result of the machine learning algorithm…

Machine Learning · Computer Science 2021-01-19 Wolfgang Fuhl , Yao Rong , Thomas Motz , Michael Scheidt , Andreas Hartel , Andreas Koch , Enkelejda Kasneci

While multitask representation learning has become a popular approach in reinforcement learning (RL), theoretical understanding of why and when it works remains limited. This paper presents analyses for the statistical benefit of multitask…

Machine Learning · Computer Science 2021-06-16 Rui Lu , Gao Huang , Simon S. Du

For continuous state-action space scenarios, classical reinforcement learning (RL) theory predominantly focuses on low-rank Markov decision processes (MDPs), which provide sample-efficient guarantees at the expense of restrictive structural…

Machine Learning · Computer Science 2026-05-11 Kun Long , Yuqiang Li , Xianyi Wu

Kernel-based reinforcement learning (KBRL) stands out among reinforcement learning algorithms for its strong theoretical guarantees. By casting the learning problem as a local kernel approximation, KBRL provides a way of computing a…

Machine Learning · Computer Science 2014-07-22 André M. S. Barreto , Doina Precup , Joelle Pineau

Robust Reinforcement Learning tries to make predictions more robust to changes in the dynamics or rewards of the system. This problem is particularly important when the dynamics and rewards of the environment are estimated from the data. In…

Machine Learning · Computer Science 2022-06-15 Pierre Clavier , Stéphanie Allassonière , Erwan Le Pennec

We consider reinforcement learning (RL) in episodic Markov decision processes (MDPs) with linear function approximation under drifting environment. Specifically, both the reward and state transition functions can evolve over time but their…

Machine Learning · Computer Science 2024-04-16 Huozhi Zhou , Jinglin Chen , Lav R. Varshney , Ashish Jagmohan

Sequential decision making, commonly formalized as Markov Decision Process (MDP) optimization, is a important challenge in artificial intelligence. Two key approaches to this problem are reinforcement learning (RL) and planning. This paper…

Machine Learning · Computer Science 2022-04-01 Thomas M. Moerland , Joost Broekens , Aske Plaat , Catholijn M. Jonker

Reinforcement learning algorithms, though successful, tend to over-fit to training environments hampering their application to the real-world. This paper proposes $\text{W}\text{R}^{2}\text{L}$ -- a robust reinforcement learning algorithm…

Machine Learning · Computer Science 2019-09-18 Mohammed Amin Abdullah , Hang Ren , Haitham Bou Ammar , Vladimir Milenkovic , Rui Luo , Mingtian Zhang , Jun Wang

Current reinforcement learning algorithms train an agent using forward-generated trajectories, which provide little guidance so that the agent can explore as much as possible. While realizing the value of reinforcement learning results from…

Artificial Intelligence · Computer Science 2023-09-06 KyungMin Ko

Reinforcement learning algorithms are usually stated without theoretical guarantees regarding their performance. Recently, Jin, Yang, Wang, and Jordan (COLT 2020) showed a polynomial-time reinforcement learning algorithm (namely, LSVI-UCB)…

Machine Learning · Computer Science 2024-11-19 Philips George John , Arnab Bhattacharyya , Silviu Maniu , Dimitrios Myrisiotis , Zhenan Wu

In contextual linear bandits, the reward function is assumed to be a linear combination of an unknown reward vector and a given embedding of context-arm pairs. In practice, the embedding is often learned at the same time as the reward…

Machine Learning · Computer Science 2022-12-20 Andrea Tirinzoni , Matteo Pirotta , Alessandro Lazaric

Graph generation is a fundamental task with broad applications, such as drug discovery. Recently, discrete flow matching-based graph generation, \aka, graph flow model (GFM), has emerged due to its superior performance and flexible…

Machine Learning · Computer Science 2026-03-12 Baoheng Zhu , Deyu Bo , Delvin Ce Zhang , Xiao Wang

This paper develops an online inverse reinforcement learning algorithm aimed at efficiently recovering a reward function from ongoing observations of an agent's actions. To reduce the computation time and storage space in reward estimation,…

Robotics · Computer Science 2017-08-01 Kun Li , Joel W. Burdick