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Sampling complex free energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a direct approach useless. A popular strategy is to identify a…

Computational Physics · Physics 2019-09-25 Luigi Bonati , Yue-Yu Zhang , Michele Parrinello

We introduce Atomistic learned potentials in JAX (apax), a flexible and efficient open source software package for training and inference of machine-learned interatomic potentials. Built on the JAX framework, apax supports GPU acceleration…

Chemical Physics · Physics 2025-11-19 Moritz René Schäfer , Nico Segreto , Fabian Zills , Christian Holm , Johannes Kästner

Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing machine-learned interatomic potentials requires high-quality…

Deep learning using Convolutional Neural Networks (CNNs) has been shown to significantly out-performed many conventional vision algorithms. Despite efforts to increase the CNN efficiency both algorithmically and with specialized hardware,…

Computer Vision and Pattern Recognition · Computer Science 2021-05-24 Carlos Mauricio Villegas Burgos , Tianqi Yang , Nick Vamivakas , Yuhao Zhu

We address the problem of joint optical flow and camera motion estimation in rigid scenes by incorporating geometric constraints into an unsupervised deep learning framework. Unlike existing approaches which rely on brightness constancy and…

Computer Vision and Pattern Recognition · Computer Science 2020-02-28 Shihao Jiang , Dylan Campbell , Miaomiao Liu , Stephen Gould , Richard Hartley

Physical systems that naturally perform energy descent offer a direct route to accelerating machine learning. Oscillator Ising Machines (OIMs) exemplify this idea: their GHz-frequency dynamics mirror both the optimization of energy-based…

Machine Learning · Computer Science 2025-11-18 Alex Gower

The propagation of ultrashort pulses in optical fibre displays complex nonlinear dynamics that find important applications in fields such as high power pulse compression and broadband supercontinuum generation. Such nonlinear evolution…

It is often desirable to be able to recognize when inputs to a recognition function learned in a supervised manner correspond to classes unseen at training time. With this ability, new class labels could be assigned to these inputs by a…

Machine Learning · Computer Science 2017-05-23 Ethan M. Rudd , Lalit P. Jain , Walter J. Scheirer , Terrance E. Boult

A variety of complicated computational scenarios have made unprecedented demands on the computing power and energy efficiency of electronic computing systems, including solving intractable nondeterministic polynomial-time (NP)-complete…

Application of realism enhancement methods, particularly in real-time and resource-constrained settings, has been frustrated by the expense of existing methods. These achieve high quality results only at the cost of long runtimes and high…

Graphics · Computer Science 2023-06-08 Arturo Salmi , Szabolcs Cséfalvay , James Imber

The optical domain is a promising field for physical implementation of neural networks, due to the speed and parallelism of optics. Extreme Learning Machines (ELMs) are feed-forward neural networks in which only output weights are trained,…

Emerging Technologies · Computer Science 2021-09-01 Alessandro Lupo , Lorenz Butschek , Serge Massar

The explosive growth of computation and energy cost of artificial intelligence has spurred strong interests in new computing modalities as potential alternatives to conventional electronic processors. Photonic processors that execute…

Computer Vision and Pattern Recognition · Computer Science 2024-01-02 Kaixuan Wei , Xiao Li , Johannes Froech , Praneeth Chakravarthula , James Whitehead , Ethan Tseng , Arka Majumdar , Felix Heide

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

Many hyperparameter optimization (HyperOpt) methods assume restricted computing resources and mainly focus on enhancing performance. Here we propose a novel cloud-based HyperOpt (CHOPT) framework which can efficiently utilize shared…

Machine Learning · Computer Science 2018-10-17 Jinwoong Kim , Minkyu Kim , Heungseok Park , Ernar Kusdavletov , Dongjun Lee , Adrian Kim , Ji-Hoon Kim , Jung-Woo Ha , Nako Sung

Plastic self-adaptation, nonlinear recurrent dynamics and multi-scale memory are desired features in hardware implementations of neural networks, because they enable them to learn, adapt and process information similarly to the way…

In [1, 2], we have explored the theoretical aspects of feature extraction optimization processes for solving largescale problems and overcoming machine learning limitations. Majority of optimization algorithms that have been introduced in…

Machine Learning · Computer Science 2019-08-28 Farid Ghareh Mohammadi , M. Hadi Amini , Hamid R. Arabnia

Photonic neural networks offer a promising alternative to traditional electronic systems for machine learning accelerators due to their low latency and energy efficiency. However, the challenge of implementing the backpropagation algorithm…

Optical neural networks (ONNs), or optical neuromorphic hardware accelerators, have the potential to dramatically enhance the computing power and energy efficiency of mainstream electronic processors, due to their ultralarge bandwidths of…

Optical microscopy is an indispensable tool in life sciences research, but conventional techniques require compromises between imaging parameters like speed, resolution, field-of-view, and phototoxicity. To overcome these limitations,…

Quantitative Methods · Quantitative Biology 2024-04-01 Leonor Morgado , Estibaliz Gómez-de-Mariscal , Hannah S. Heil , Ricardo Henriques

The new paradigm of test-time scaling has yielded remarkable breakthroughs in Large Language Models (LLMs) (e.g. reasoning models) and in generative vision models, allowing models to allocate additional computation during inference to…

Machine Learning · Computer Science 2025-08-14 Luca Eyring , Shyamgopal Karthik , Alexey Dosovitskiy , Nataniel Ruiz , Zeynep Akata
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