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Automating molecular design using deep reinforcement learning (RL) holds the promise of accelerating the discovery of new chemical compounds. Existing approaches work with molecular graphs and thus ignore the location of atoms in space,…

Machine Learning · Statistics 2021-03-02 Gregor N. C. Simm , Robert Pinsler , José Miguel Hernández-Lobato

Molecular self-organization driven by concerted many-body interactions produces the ordered structures that define both inanimate and living matter. Understanding the physical mechanisms that govern the formation of molecular complexes and…

Chemical Physics · Physics 2023-07-21 Hendrik Jung , Roberto Covino , A Arjun , Peter G. Bolhuis , Gerhard Hummer

While reinforcement learning has achieved considerable successes in recent years, state-of-the-art models are often still limited by the size of state and action spaces. Model-free reinforcement learning approaches use some form of state…

Machine Learning · Computer Science 2021-08-23 Paul J. Pritz , Liang Ma , Kin K. Leung

Soft robotic manipulators offer operational advantage due to their compliant and deformable structures. However, their inherently nonlinear dynamics presents substantial challenges. Traditional analytical methods often depend on simplifying…

Robotics · Computer Science 2024-10-28 Uljad Berdica , Matthew Jackson , Niccolò Enrico Veronese , Jakob Foerster , Perla Maiolino

Optimizing the injection process in particle accelerators is crucial for enhancing beam quality and operational efficiency. This paper presents a framework for utilizing Reinforcement Learning (RL) to optimize the injection process at…

Accelerator Physics · Physics 2025-03-19 Awal Awal , Jan Hetzel , Ralf Gebel , Jörg Pretz

The development of self-propelled particles at the micro- and the nanoscale has sparked a huge potential for future applications in active matter physics, microsurgery, and targeted drug delivery. However, while the latter applications…

Soft Condensed Matter · Physics 2022-08-24 Mahdi Nasiri , Benno Liebchen

Deep reinforcement learning is an emerging machine learning approach which can teach a computer to learn from their actions and rewards similar to the way humans learn from experience. It offers many advantages in automating decision…

Mesoscale and Nanoscale Physics · Physics 2021-07-08 V. Nguyen , S. B. Orbell , D. T. Lennon , H. Moon , F. Vigneau , L. C. Camenzind , L. Yu , D. M. Zumbühl , G. A. D. Briggs , M. A. Osborne , D. Sejdinovic , N. Ares

Reinforcement learning has emerged as a promising methodology for training robot controllers. However, most results have been limited to simulation due to the need for a large number of samples and the lack of automated-yet-safe data…

Robotics · Computer Science 2018-03-29 Kendall Lowrey , Svetoslav Kolev , Jeremy Dao , Aravind Rajeswaran , Emanuel Todorov

We investigate the applicability of deep reinforcement learning algorithms to the adaptive initial access beam alignment problem for mmWave communications using the state-of-the-art proximal policy optimization algorithm as an example. In…

Information Theory · Computer Science 2023-02-20 Daniel Tandler , Sebastian Dörner , Marc Gauger , Stephan ten Brink

Dynamic metabolic control allows key metabolic fluxes to be modulated in real time, enhancing bioprocess flexibility and expanding available optimization degrees of freedom. This is achieved, e.g., via targeted modulation of metabolic…

Systems and Control · Electrical Eng. & Systems 2025-10-03 Sebastián Espinel-Ríos , River Walser , Dongda Zhang

We introduce a machine learning approach to determine the transition dynamics of silicon atoms on a single layer of carbon atoms, when stimulated by the electron beam of a scanning transmission electron microscope (STEM). Our method is…

A common theme in robot assembly is the adoption of Manipulation Primitives as the atomic motion to compose assembly strategy, typically in the form of a state machine or a graph. While this approach has shown great performance and…

Robotics · Computer Science 2023-06-14 Nghia Vuong , Quang-Cuong Pham

Reinforcement learning (RL) is a flexible and efficient method for programming micro-robots in complex environments. Here we investigate whether reinforcement learning can provide insights into biological systems when trained to perform…

Biological Physics · Physics 2024-04-03 Samuel Tovey , Christoph Lohrmann , Christian Holm

Model-based reinforcement learning is an effective approach for controlling an unknown system. It is based on a longstanding pipeline familiar to the control community in which one performs experiments on the environment to collect a…

Systems and Control · Electrical Eng. & Systems 2024-08-14 Bruce D. Lee , Ingvar Ziemann , George J. Pappas , Nikolai Matni

This paper presents a reinforcement learning approach to synthesizing task-driven control policies for robotic systems equipped with rich sensory modalities (e.g., vision or depth). Standard reinforcement learning algorithms typically…

Machine Learning · Computer Science 2020-02-05 Vincent Pacelli , Anirudha Majumdar

In reinforcement learning, an agent interacts sequentially with an environment to maximize a reward, receiving only partial, probabilistic feedback. This creates a fundamental exploration-exploitation trade-off: the agent must explore to…

Quantum Physics · Physics 2026-03-27 Josep Lumbreras , Ruo Cheng Huang , Yanglin Hu , Marco Fanizza , Mile Gu

Physical learning is an emerging paradigm in science and engineering whereby (meta)materials acquire desired macroscopic behaviors by exposure to examples. So far, it has been applied to static properties such as elastic moduli and…

We study the task of embodied visual active learning, where an agent is set to explore a 3d environment with the goal to acquire visual scene understanding by actively selecting views for which to request annotation. While accurate on some…

Computer Vision and Pattern Recognition · Computer Science 2020-12-18 David Nilsson , Aleksis Pirinen , Erik Gärtner , Cristian Sminchisescu

The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…

Computational Physics · Physics 2019-06-26 Mitchell A. Wood , Mary Alice Cusentino , Brian D. Wirth , Aidan P. Thompson

In meta-reinforcement learning, an agent is trained in multiple different environments and attempts to learn a meta-policy that can efficiently adapt to a new environment. This paper presents RAMP, a Reinforcement learning Agent using Model…

Machine Learning · Computer Science 2022-10-28 Gabriel Hartmann , Amos Azaria