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We consider how to generate chemical reaction networks (CRNs) from functional specifications. We propose a two-stage approach that combines synthesis by satisfiability modulo theories and Markov chain Monte Carlo based optimisation. First,…

Emerging Technologies · Computer Science 2015-08-19 Neil Dalchau , Niall Murphy , Rasmus Petersen , Boyan Yordanov

Building robust and real-time classifiers with diverse datasets are one of the most significant challenges to deep learning researchers. It is because there is a considerable gap between a model built with training (seen) data and real…

Computer Vision and Pattern Recognition · Computer Science 2020-02-18 Mayanka Chandrashekar , Yugyung Lee

We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…

Quantum Physics · Physics 2017-08-14 Markus Reiher , Nathan Wiebe , Krysta M Svore , Dave Wecker , Matthias Troyer

In the era of artificial intelligence, convolutional neural networks (CNNs) are emerging as a powerful technique for computational imaging. They have shown superior quality for reconstructing fine textures from badly-distorted images and…

Neural and Evolutionary Computing · Computer Science 2021-04-20 Chao-Tsung Huang

Quantum computing promises to provide machine learning with computational advantages. However, noisy intermediate-scale quantum (NISQ) devices pose engineering challenges to realizing quantum machine learning (QML) advantages. Recently, a…

Quantum Physics · Physics 2022-07-22 Rodrigo Araiza Bravo , Khadijeh Najafi , Xun Gao , Susanne F. Yelin

Machine Learning, particularly Generative Adversarial Networks (GANs), has revolutionised Super-Resolution (SR). However, generated images often lack physical meaningfulness, which is essential for scientific applications. Our approach,…

Image and Video Processing · Electrical Eng. & Systems 2025-08-13 Md Rakibul Hasan , Pouria Behnoudfar , Dan MacKinlay , Thomas Poulet

The recurrent network architecture is a widely used model in sequence modeling, but its serial dependency hinders the computation parallelization, which makes the operation inefficient. The same problem was encountered in serial adder at…

Machine Learning · Computer Science 2021-08-25 Haowei Jiang , Feiwei Qin , Jin Cao , Yong Peng , Yanli Shao

Modern applications of atomic physics, including the determination of frequency standards, and the analysis of astrophysical spectra, require prediction of atomic properties with exquisite accuracy. For complex atomic systems,…

Atomic Physics · Physics 2024-08-02 Pavlo Bilous , Charles Cheung , Marianna Safronova

Learning continuously during all model lifetime is fundamental to deploy machine learning solutions robust to drifts in the data distribution. Advances in Continual Learning (CL) with recurrent neural networks could pave the way to a large…

Machine Learning · Computer Science 2021-08-03 Andrea Cossu , Antonio Carta , Vincenzo Lomonaco , Davide Bacciu

Spiking Neural Networks (SNNs) have a greater potential for modeling time series data than Artificial Neural Networks (ANNs), due to their inherent neuron dynamics and low energy consumption. However, it is difficult to demonstrate their…

Neural and Evolutionary Computing · Computer Science 2024-01-22 Chenxi Sun , Hongyan Li , Moxian Song , Derun Can , Shenda Hong

Chemical reaction network theory provides powerful tools for rigorously understanding chemical reactions and the dynamical systems and differential equations that represent them. A frequent issue with mathematical analyses of these networks…

Quantitative Methods · Quantitative Biology 2025-12-23 Joseph M. Sauder , Bruce P. Ayati , Ryan Kinser

The prevalence of machine learning models in various industries has led to growing demands for model interpretability and for the ability to provide meaningful recourse to users. For example, patients hoping to improve their diagnoses or…

Machine Learning · Computer Science 2021-05-28 Daniel Nemirovsky , Nicolas Thiebaut , Ye Xu , Abhishek Gupta

Stochastic kriging is a popular metamodeling technique for representing the unknown response surface of a simulation model. However, the simulation model may be inadequate in the sense that there may be a non-negligible discrepancy between…

Methodology · Statistics 2018-02-14 Lu Zou , Xiaowei Zhang

A physical neural network (PNN) has both the strong potential to solve machine learning tasks and intrinsic physical properties, such as high-speed computation and energy efficiency. Reservoir computing (RC) is an excellent framework for…

Chaotic Dynamics · Physics 2024-12-18 Tomoyuki Kubota , Yusuke Imai , Sumito Tsunegi , Kohei Nakajima

Chemical systems are interpreted through the species they contain and the reactions they may undergo, i.e., their chemical reaction network (CRN). In spite of their central importance to chemistry, the structure of CRNs continues to be…

Statistical Mechanics · Physics 2025-06-17 Alex Blokhuis , Martijn van Kuppeveld , Daan van de Weem , Robert Pollice

We investigate the dynamics of chemical reaction networks (CRNs) with the goal of deriving an upper bound on their reaction rates. This task is challenging due to the nonlinear nature and discrete structure inherent in CRNs. To address…

Chemical Physics · Physics 2023-09-20 Tsuyoshi Mizohata , Tetsuya J. Kobayashi , Louis-S. Bouchard , Hideyuki Miyahara

The ability to learn in dynamic, nonstationary environments without forgetting previous knowledge, also known as Continual Learning (CL), is a key enabler for scalable and trustworthy deployments of adaptive solutions. While the importance…

Machine Learning · Computer Science 2021-03-25 Andrea Cossu , Antonio Carta , Davide Bacciu

Dynamical systems in biology are complex, and one often does not have comprehensive knowledge about the interactions involved. Chemical reaction network (CRN) inference aims to identify, from observing species concentrations over time, the…

Methodology · Statistics 2026-04-15 Yong See Foo , Adriana Zanca , Jennifer A. Flegg , Ivo Siekmann

Reservoir computing (RC) is an effective method for predicting chaotic systems by using a high-dimensional dynamic reservoir with fixed internal weights, while keeping the learning phase linear, which simplifies training and reduces…

As a core cognitive skill that enables the transferability of information across domains, analogical reasoning has been extensively studied for both humans and computational models. However, while cognitive theories of analogy often focus…

Computation and Language · Computer Science 2024-09-05 Zhivar Sourati , Filip Ilievski , Pia Sommerauer , Yifan Jiang
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