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A new approach for efficiently exploring the configuration space and computing the free energy of large atomic and molecular systems is proposed, motivated by an analogy with reinforcement learning. There are two major components in this…

Chemical Physics · Physics 2018-04-18 Linfeng Zhang , Han Wang , Weinan E

We propose nearly-optimal control strategies for changing states of a quantum system. We argue that quantum control optimization can be studied analytically within some protocol families that depend on a small set of parameters for…

Quantum Physics · Physics 2017-09-13 Chen Sun , Avadh Saxena , Nikolai A. Sinitsyn

High-fidelity physics simulations are powerful tools in the design and optimization of charged particle accelerators. However, the computational burden of these simulations often limits their use in practice for design optimization and…

Accelerator Physics · Physics 2020-04-15 Auralee Edelen , Nicole Neveu , Yannick Huber , Mattias Frey , Christopher Mayes , Andreas Adelmann

Modern deep neural network (DNN) systems are highly configurable with large a number of options that significantly affect their non-functional behavior, for example inference time and energy consumption. Performance models allow to…

Machine Learning · Computer Science 2019-04-08 Md Shahriar Iqbal , Lars Kotthoff , Pooyan Jamshidi

This paper presents the construction of a particle filter, which incorporates elements inspired by genetic algorithms, in order to achieve accelerated adaptation of the estimated posterior distribution to changes in model parameters.…

Machine Learning · Statistics 2018-06-15 Karol Gellert , Erik Schlögl

Stochastic resetting, the procedure of stopping and re-initializing random processes, has recently emerged as a powerful tool for accelerating processes ranging from queuing systems to molecular simulations. However, its usefulness is…

Statistical Mechanics · Physics 2025-03-18 Tommer D. Keidar , Ofir Blumer , Barak Hirshberg , Shlomi Reuveni

Known for their ability to identify hidden patterns in data, artificial neural networks are among the most powerful machine learning tools. Most notably, neural networks have played a central role in identifying states of matter and phase…

Disordered Systems and Neural Networks · Physics 2020-09-15 Chao Fang , Amin Barzegar , Helmut G. Katzgraber

Foundational vision transformer models have shown impressive few shot performance on many vision tasks. This research presents a novel investigation into the application of parameter efficient fine-tuning methods within an active learning…

Computer Vision and Pattern Recognition · Computer Science 2024-06-17 Athmanarayanan Lakshmi Narayanan , Ranganath Krishnan , Amrutha Machireddy , Mahesh Subedar

We introduce techniques for rapidly transferring the information stored in one neural net into another neural net. The main purpose is to accelerate the training of a significantly larger neural net. During real-world workflows, one often…

Machine Learning · Computer Science 2016-04-26 Tianqi Chen , Ian Goodfellow , Jonathon Shlens

In recent years, the state-of-the-art in deep learning has been dominated by very large models that have been pre-trained on vast amounts of data. The paradigm is very simple: investing more computational resources (optimally) leads to…

Machine Learning · Computer Science 2024-05-24 Sotiris Anagnostidis , Gregor Bachmann , Imanol Schlag , Thomas Hofmann

Spiking Neural Networks are powerful computational modelling tools that have attracted much interest because of the bioinspired modelling of synaptic interactions between neurons. Most of the research employing spiking neurons has been…

Neural and Evolutionary Computing · Computer Science 2019-03-05 Huanneng Qiu , Matthew Garratt , David Howard , Sreenatha Anavatti

The ability to adapt to changing environments and settings is essential for robots acting in dynamic and unstructured environments or working alongside humans with varied abilities or preferences. This work introduces an extremely simple…

Robotics · Computer Science 2022-10-31 Pamela Carreno-Medrano , Dana Kulić , Michael Burke

When manipulating a novel object with complex dynamics, a state representation is not always available, for example for deformable objects. Learning both a representation and dynamics from observations requires large amounts of data. We…

Robotics · Computer Science 2021-02-18 Thomas Power , Dmitry Berenson

Reinforcement learning is a powerful paradigm for learning optimal policies from experimental data. However, to find optimal policies, most reinforcement learning algorithms explore all possible actions, which may be harmful for real-world…

Machine Learning · Statistics 2017-11-15 Felix Berkenkamp , Matteo Turchetta , Angela P. Schoellig , Andreas Krause

We employ neural networks to improve and speed up optical force calculations for dielectric particles. The network is first trained on a limited set of data obtained through accurate light scattering calculations, based on the Transition…

Biological structure and function depend on complex regulatory interactions between many genes. A wealth of gene expression data is available from high-throughput genome-wide measurement technologies, but effective gene regulatory network…

Molecular Networks · Quantitative Biology 2016-03-28 Arwen Vanice Bradley , Ye Henry Li , Bokyung Choi , Wing Hung Wong

Graph neural networks, trained on experimental or calculated data are becoming an increasingly important tool in computational materials science. Networks, once trained, are able to make highly accurate predictions at a fraction of the cost…

Materials Science · Physics 2024-06-19 Johannes Allotey , Keith T. Butler , Jeyan Thiyagalingam

Many experiments have been performed that use evolutionary algorithms for learning the topology and connection weights of a neural network that controls a robot or virtual agent. These experiments are not only performed to better understand…

Neural and Evolutionary Computing · Computer Science 2019-05-23 Benjamin Inden , Jürgen Jost

Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…

Chemical Physics · Physics 2022-08-23 Sajjad Heydari , Stefano Raniolo , Lorenzo Livi , Vittorio Limongelli

Since their invention in the 1980s [1], optical tweezers have found a wide range of applications, from biophotonics and mechanobiology to microscopy and optomechanics [2, 3, 4, 5]. Simulations of the motion of microscopic particles held by…

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