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The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in…

Chemical Physics · Physics 2020-12-17 Julien Horwood , Emmanuel Noutahi

We propose a novel Reinforcement Learning model for discrete environments, which is inherently interpretable and supports the discovery of deep subgoal hierarchies. In the model, an agent learns information about environment in the form of…

Artificial Intelligence · Computer Science 2022-02-16 Alexander Demin , Denis Ponomaryov

Decision Transformer, a promising approach that applies Transformer architectures to reinforcement learning, relies on causal self-attention to model sequences of states, actions, and rewards. While this method has shown competitive…

Machine Learning · Computer Science 2024-04-01 Toshihiro Ota

Model-based reinforcement learning methods often use learning only for the purpose of estimating an approximate dynamics model, offloading the rest of the decision-making work to classical trajectory optimizers. While conceptually simple,…

Machine Learning · Computer Science 2022-12-22 Michael Janner , Yilun Du , Joshua B. Tenenbaum , Sergey Levine

This paper describes a purely data-driven solution to a class of sequential decision-making problems with a large number of concurrent online decisions, with applications to computing systems and operations research. We assume that while…

Artificial Intelligence · Computer Science 2019-10-02 Hardik Meisheri , Vinita Baniwal , Nazneen N Sultana , Balaraman Ravindran , Harshad Khadilkar

Learning controllable and generalizable representation of multivariate data with desired structural properties remains a fundamental problem in machine learning. In this paper, we present a novel framework for learning generative models…

Machine Learning · Computer Science 2020-10-05 Ruixiang Zhang , Masanori Koyama , Katsuhiko Ishiguro

Temporal point process is an expressive tool for modeling event sequences over time. In this paper, we take a reinforcement learning view whereby the observed sequences are assumed to be generated from a mixture of latent policies. The…

Machine Learning · Computer Science 2019-07-01 Weichang Wu , Junchi Yan , Xiaokang Yang , Hongyuan Zha

This work introduces a growable and modular neural network architecture that naturally avoids catastrophic forgetting and interference in continual reinforcement learning. The structure of each module allows the selective combination of…

Machine Learning · Computer Science 2025-06-19 Mikel Malagón , Josu Ceberio , Jose A. Lozano

We introduce Flux Matching, a new paradigm for generative modeling that generalizes existing score-based models to a broader family of vector fields that need not be conservative. Rather than requiring the model to equal the data score, the…

Machine Learning · Computer Science 2026-05-11 Peter Pao-Huang , Xiaojie Qiu , Stefano Ermon

Leveraging machine learning methods to solve constraint satisfaction problems has shown promising, but they are mostly limited to a static situation where the problem description is completely known and fixed from the beginning. In this…

Machine Learning · Computer Science 2025-09-23 Wook Lee , Frans A. Oliehoek

The next generation of autonomous agents must not only learn efficiently but also act reliably and adapt their behavior in open worlds. Standard approaches typically assume fixed tasks and environments with little or no novelty, which…

Machine Learning · Computer Science 2026-03-02 Florent Delgrange

Many data-driven decision problems are formulated using a nominal distribution estimated from historical data, while performance is ultimately determined by a deployment distribution that may be shifted, context-dependent, partially…

Machine Learning · Computer Science 2026-04-07 Xiuyuan Cheng , Yunqin Zhu , Yao Xie

Although deep learning has achieved appealing results on several machine learning tasks, most of the models are deterministic at inference, limiting their application to single-modal settings. We propose a novel general-purpose framework…

Machine Learning · Computer Science 2020-10-12 Sameera Ramasinghe , Kanchana Ranasinghe , Salman Khan , Nick Barnes , Stephen Gould

Reinforcement learning is a powerful technique to train an agent to perform a task. However, an agent that is trained using reinforcement learning is only capable of achieving the single task that is specified via its reward function. Such…

Machine Learning · Computer Science 2018-07-24 Carlos Florensa , David Held , Xinyang Geng , Pieter Abbeel

Planning with generative models has emerged as an effective decision-making paradigm across a wide range of domains, including reinforcement learning and autonomous navigation. While continuous replanning at each timestep might seem…

Robotics · Computer Science 2024-08-06 Pascal Jutras-Dubé , Ruqi Zhang , Aniket Bera

Large-scale online ride-sharing platforms have substantially transformed our lives by reallocating transportation resources to alleviate traffic congestion and promote transportation efficiency. An efficient fleet management strategy not…

Multiagent Systems · Computer Science 2019-12-03 Kaixiang Lin , Renyu Zhao , Zhe Xu , Jiayu Zhou

Model-free reinforcement learning algorithms can compute policy gradients given sampled environment transitions, but require large amounts of data. In contrast, model-based methods can use the learned model to generate new data, but model…

Machine Learning · Computer Science 2022-03-04 Lukas P. Fröhlich , Maksym Lefarov , Melanie N. Zeilinger , Felix Berkenkamp

Many sequential decision-making problems that are currently automated, such as those in manufacturing or recommender systems, operate in an environment where there is either little uncertainty, or zero risk of catastrophe. As companies and…

Machine Learning · Computer Science 2023-04-04 Marc Rigter

The model-based reinforcement learning paradigm, which uses planning algorithms and neural network models, has recently achieved unprecedented results in diverse applications, leading to what is now known as deep reinforcement learning.…

Machine Learning · Computer Science 2022-01-11 Tiago Gaspar Oliveira , Arlindo L. Oliveira

Reinforcement learning algorithms are typically designed for generic Markov Decision Processes (MDPs), where any state-action pair can lead to an arbitrary transition distribution. In many practical systems, however, only a subset of the…

Machine Learning · Computer Science 2026-03-05 Davide Maran , Davide Salaorni , Marcello Restelli