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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…

生物大分子 · 定量生物学 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…

机器学习 · 统计学 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…

人工智能 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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,…

机器学习 · 计算机科学 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,…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

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…

人工智能 · 计算机科学 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)…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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,…

机器人学 · 计算机科学 2017-08-01 Kun Li , Joel W. Burdick